THE JOURNAL OF CHEMICAL PHYSICS

Rivista

Codice:

E090899

ISSN:

0021-9606

Dati Generali

Pubblicazioni (824)

'Polarization of molecular angular momentum in the chemical reactions Li+HF and F+HD'.

Articolo

'The He + H2+---> HeH+ + H reaction: ab-initio Study of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range anc comparison with the experiments '.

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(10x2) strained reconstruction induced by oxygen adsorption on the Rh(110) surface

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2-PHOTON IONIZATION CROSS-SECTION CALCULATION FOR H2O

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2-amino-1-propanol versus 1-amino-2-propanol: Valence band and C 1s core-level photoelectron spectra

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48-spot single-molecule FRET setup with periodic acceptor excitation

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A Constrained Maximum Entropy Method for the Interpretation of Experimental Data. Application to the Derivation of Single Particle Orientation-Conformation Distributions From the Partially-Averaged Nuclear Spin Dipolar Couplings of n-Alkanes Dissolved in a Liquid Crystalline Solvent

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A Fermi Golden Rule, Liouville-space approach to the study of intramolecular electron transfer rate in solution

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A Grund Level Interpretation of the dielectric behavior of diluted alcohol-in-carbon tetrachloride mixtures

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A Markov state modeling analysis of sliding dynamics of a 2D model

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A Polarizable Continuum Model for molecules at diffuse interfaces

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A Rigid Core-Flexible Chain Model for Mesogenic Molecules in Molecular Dynamics simulations

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A STIELTJES IMAGING METHOD FOR MOLECULAR SHAKE-OFF CONTINUA - APPLICATION TO THE CORE PHOTOELECTRON-SPECTRUM OF WATER

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A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

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A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene

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A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene

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A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

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A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

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A few simple rules governing hydrogenation of graphene dots

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A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation

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A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface

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A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water

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A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

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A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller, and Duschinsky effects (vol 141, 114108, 2014)

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A ground level interpretation of the dielectric behavior of diluted alcohol-in-carbon tetrachloride mixtures

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A high-resolution near-edge x-ray absorption fine structure investigation of the molecular orientation in the pentacene/poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) pentacene/system

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A joint theoretical and experimental study on diiodomethane: Ions and neutrals in the gas phase.

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A mean field analysis of the static dielectric behavior of linear

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A microemulsion model on sc, bcc and fcc lattices: Ground state properties

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A multicentric approach to the calculation of nondipolar effects in molecular photoemission

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A note on weakly discontinuous dynamical transitions

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A novel method for evaluating the critical nucleus and the surface tension in systems with first order phase transition

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A periodic charge-dipole electrostatic model. II. A kinetic-exchange-correlation correction

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A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity

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A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

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A study of the valence photoelectron spectrum of uracil and mixed water-uracil clusters

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A theoretical study of the near-edge x-ray absorption spectra of some larger amino acids

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A time-dependent quantum dynamics investigation of the guanine-cytosine system: a six dimensional model

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ANGULAR-DISTRIBUTION OF PHOTOELECTRONS FROM 2-PHOTON IONIZATION IN MOLECULES - H2O

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ASYMMETRIC ADIABATIC CORRECTION TO THE ROTATION-VIBRATION LEVELS OF H2D+ AND D2H+

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Ab initio calculation of the OH (X 2Pigrec, A 2Sigma+)+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH (A 2Sigma+) state

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Ab initio calculations of molecular resonant photoemission spectra

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Ab initio computations of the alpha vibration-rotation constants for H2O+

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Ab initio determination of coarse-grained interactions in double-stranded DNA

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Ab initio determination of coarse-grained interactions in double-stranded DNA

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Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation

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Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals

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Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

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Ab initio parameterization of an all-atom polarizable and dissociable force field for water

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Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)

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Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone

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Absolute measurement of the S(0) and S(1) lines in the electric quadrupole fundamental band of D2 around 3 µm

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Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles

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Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

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Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

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Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation

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Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt

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Acoustic excitations in glassy sorbitol and their relation with the fragility and the boson peak

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Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics

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Active escape dynamics: The effect of persistence on barrier crossing

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Adsorption geometry, conformation, and electronic structure of 2H-octaethylporphyrin on Ag(111) and Fe metalation in ultra high vacuum

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Adsorption modes of cysteine on Au(111): Thiolate, amino-thiolate, disulfide

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Adsorption of pentacene on filled d-band metal surfaces: Long-range ordering and adsorption energy

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Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors

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Aging in short-ranged attractive colloids: A numerical study

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Aging kinetics of levoglucosan orientational glass as a rate dispersion process and consequences for the heterogeneous dynamics view

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Altered inertial response of generic degrees of freedom

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Amplitude effects on seismic velocities: How low can we go?

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An alternative way of thinking about electron transfer in proteins: Proton assisted electron transfer between the primary and the secondary quinones in photosynthetic reaction centers

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An entropy-based approach to the freezing of the generalized exponential model.

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An extended model of liquid bridging

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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

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An investigation of adatom bonding at metals by the electron localization function

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An optical-optical double resonance study of the perturbed O-2 d3s sigma(g)((1)Pi(g)) Rydberg state excited via single rotational levels of the b((1)Sigma(+)(g)) valence state

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Analysis of methane-to-methanol conversion on clean and defective Rh surfaces

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Analytical energy gradient for multiconfigurational self-consistent field wave-functions with frozen core orbitals

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Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo

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Angular and energy distributions of fragment ions in dissociative double photoionization of acetylene molecules in the 31.9-50.0 eV photon energy range

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Angular distribution of different vibrational components of the X and B states reached after resonant Auger decay of core-excited H2O: Experiment and theory

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Anisotropy of the angular distribution of fragment ions in dissociative double photoionization of N2O molecules in the 30-50 eV energy range.

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Anomalous melting behavior under extreme conditions: Hard matter turning "soft"

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Anomalous phase behavior in a model fluid with only one type of local structure

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Anomaly of the rotational nonergodicity parameter of glass formers probed by high field electron paramagnetic resonance

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Approximate treatment of semicore states in GW calculations with application to Au clusters

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Assessment of interaction-strength interpolation formulas for gold and silver clusters

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Assessment of interaction-strength interpolation formulas for gold and silver clusters (vol 148, 134106, 2018)

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Atomic hydrogen interaction with Ru(10(1)over-bar0)

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Atomic scale investigation of the volume phase transition in concentrated PNIPAM microgels

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Atoms in molecules. I. A charge conservation rule for taking into account the 'orthogonality hole'

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Auger decay of the dissociating core-excited states in the HCl and DCl molecules

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Auger decay of the molecular field split S 2p core excited states in HS radical

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Auger electron-ion coincidence experiment on nitric oxide molecule excited by electron impact

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Auger electron-ion coincidence experiment on nitrogen molecule excited by electron impact

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Autoionization from the plasmon resonance in isolated 1-cyanonaphthalene

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Auxetic polymer networks: The role of crosslinking, density, and disorder

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BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework

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Beyond the linear approximations of the conventional approaches to the theory of chemical relaxation

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Bi ordered phases on Cu(100): Periodic arrays of dislocations influence the electronic properties

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Binding and ordering of C60 on Pd(110): Investigations at the local and mesoscopic scale

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Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory

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Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach

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Branching points in the low-temperature dipolar hard sphere fluid

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C70 adsorbed on Cu(111): metallic character and molecular orientation

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CALCULATION OF NEXAFS SPECTRA FOR SURFACE-ADSORBATES - HYDROXYL ON CU(111)

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CALCULATION OF THE DIFFERENTIAL 2-PHOTON IONIZATION CROSS-SECTION OF H2S

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Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling

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Calculation of the electronic spectrum for Ar-OH

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Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4 '-cyanobiphenyl (5CB) dimer

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Calculations of Near-Edge X-ray Absorption Fine Structure at Finite Temperatures: Spectral Signatures of Hydrogen Bond Breaking in Liquid Water

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Calculations on vibrational predissociation of Ar-OH (A2-Sigma+)

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Canonical sampling through velocity rescaling

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Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases

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Cauchy relation in relaxing liquids

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Change in entropy in thermal hysteresis of liquid-glass-liquid transition and consequences of violating the Clausius theorem

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Characteristic features of the Shannon information entropy of dipolar Bose-Einstein condensates

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Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

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Charge transport in disordered films of non-redox proteins

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Charge-displacement analysis for excited states

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Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

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Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool

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Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation

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Cluster-variation approximation for a network-forming lattice-fluid model

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Coalescence of silver clusters by immersion in diluted HF solution

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Coincidence of the freezing and the onset of caging in hard sphere and Lennard-Jones fluids

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Collective density fluctuations of DNA hydration water in the time-window below 1ps

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Collective excitations in supercritical fluids: Analytical and molecular dynamics study of "positive" and "negative" dispersion

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Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?

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Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene

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Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene

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Comment on "temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids" (J. Chem. Phys. 146, 104501 (2017))

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Communication: "Position" does matter: The photofragmentation of the nitroimidazole isomers

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Communication: An extended model of liquid bridging

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Communication: Anion-specific response of mesoscopic organization in ionic liquids upon pressurization

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Communication: Are metallic glasses different from other glasses? A closer look at their high frequency dynamics

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Communication: Electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations

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Communication: High-frequency acoustic excitations and boson peak in glasses: A study of their temperature dependence

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Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys

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Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms

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Communication: Re-entrant limits of stability of the liquid phase and the Speedy scenario in colloidal model systems

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Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects

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Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory

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Comparative dynamics of Cl(2P) and O(3P) interactions with a hydrocarbon surface

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Comparing the excited-state properties of a mixed-cation-mixed-halide perovskite to methylammonium lead iodide

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Competing sigmatropic shift rearrangements in excited allyl radicals

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Complete dissociation branching fractions and Coulomb explosion dynamics of SO2 induced by excitation of O 1s pre-edge resonances

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Composition dependence and the nature of endothermic freezing and exothermic melting.

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Comprehensive survey of dissociative photoionization of quinoline by PEPICO experiments

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Compressed correlation functions and fast aging dynamics in metallic glasses

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Computation of shear viscosity of colloidal suspensions by SRD-MD

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Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications

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Computed rotational rainbows from realistic Potential Energy Surfaces

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Computing the phase diagram of binary mixtures: A patchy particle case study

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Configurational specific heat of molecular liquids by modulated calorimetry

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Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate

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Conjugating precision and acquisition time in a Doppler broadening regime by interleaved frequency-agile rapid-scanning cavity ring-down spectroscopy

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Constant-atomic-final-state filtering of dissociative states in the O1s ->sigma(*) core excitation in O-2

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Controlling electroosmotic flows by polymer coatings: A joint experimental-theoretical investigation

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Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies

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Core localization and sigma* delocalization in the O 1s core-excited sulfur dioxide molecule

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Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: experiment and theory

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Core-valence double photoionization of the CS2 molecule

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Correlation between structure and rheology of a model colloidal glass

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Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study

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Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

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Cross-over among structural motifs in transition and noble-metal clusters

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Crossed beam studies of four-atom reactions: The dynamics of OH+CO

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Crossed beam studies of four-atom reactions: The dynamics of OH+D 2

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Crossed molecular beams and quasiclassical trajectory studies of the reaction O(1D)+H2(D2)

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Crossed molecular beams and quasiclassical trajectory studies of the reaction O(D-1)+H-2(D-2)

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Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea

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Crystallization of tetrahedral patchy particles in silico

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Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics.

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DEPOLARIZED RAMAN-SCATTERING IN NORMAL AND SUPERCOOLED ANTIMONY-TRICHLORIDE

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DIFFERENCE FREQUENCY LASER SPECTROSCOPY OF THE NU-3 FUNDAMENTAL-BAND OF NH2+

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DOUBLE-RESONANCE SPECTRA OF J-COUPLED I=1/2 AND S=3 NUCLEAR SPINS

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Damped response theory description of two-photon absorption

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Debye to non-Debye scaling of the Boson peak dynamics: critical behavior and local disorder in vitreous germania

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Decay of local stretching overtones for terminal groups attached to a hydrocarbon chain: A theoretical investigastion based on a Morse-harmonic model

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Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study

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Defects and strain enhancements of second-harmonic generation in Si/Ge superlattices

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Density and time scaling effects on the velocity autocorrelation function of quantum and classical dense fluid para-hydrogen

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Density functional theory for molecular multiphoton ionization in the perturbative regime

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Density functional theory for the photoionization dynamics of uracil

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Density, Structural Life-time and Entropy of H-bond Cages Promoted by Monohydric Alcohols in Normal and Supercooled Water

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Depolarization ratios of the resonance Raman bands of soluble trans-polyacetylene

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Design of quasisymplectic propagators for Langevin dynamics

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Dielectric function of hybrid perovskites at finite temperature investigated by classical molecular dynamics

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Dielectric tensor of tetracene single crystals: The effect of anisotropy on polarized absorption and emission spectra

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Differential Cross Sections for (R,T) energy transfer in He-HF collisions: comparing theory with experiments.

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Diffractive scattering of H atoms from the (001) surface of LiF at 78 K

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Diffusion of large particles through small pores: From entropic to enthalpic transport

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Direct evaluation of the lifetime matrix by the hyperquantization algorithm: Narrow resonances in the F + H2 reaction dynamics and their splitting for nonzero angular momentum

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Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires

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Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires

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Dissociative double photoionization of N-2 using synchrotron radiation: Appearance energy of the N2+ dication

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Does the Adam-Gibbs relation hold in simulated supercooled liquids?

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Does water need a lambda-type transition?

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Double excitations in correlated systems: A many-body approach

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Double excitations in finite systems

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Double photoionization of propylene oxide: A coincidence study of the ejection of a pair of valence-shell electrons

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Driven diffusion against electrostatic or effective energy barrier across a-hemolysin

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Dynamic relaxation of a liquid cavity under amorphous boundary conditions

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Dynamical ionization of the 4He trimer: A time-dependent modeling of its fragmentation

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Dynamical properties of different models of elastic polymer rings: Confirming the link between deformation and fragility

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Dynamical properties of water-methanol solutions

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Dynamics around a multidimensional conical intersection: a mixed quantum-classical model

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Dynamics in nonentangled concentrated polymers solutions. III. Exact calculations of the frequency dependent relaxation times and normal mode autocorrelation function to first order in concentrations

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Dynamics in the plastic crystalline phase of cyanocyclohexane and isocyanocyclohexane probed by 1H field cycling NMR relaxometry

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Dynamics of fluid mixtures in nanospaces

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Dynamics of photoexcited Ba+ cations in 4He nanodroplets

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Dynamics of poly(vinyl methyl ketone) thin films studied by local dielectric spectroscopy

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Dynamics of the C+C2H2 reaction from differential and integral cross-section measurements in crossed-beam experiments

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Dynamics of the O induced reconstruction of the Rh(110) surface: A scanning tunnelling microscopy study

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Dynamics of the time-resolved stimulated Raman scattering spectrum in presence of transient vibronic inversion of population on the example of optically excited trans-beta-apo-8 '-carotenal

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EXCITED ELECTRONIC STATES OF PROTONATED ACETYLENE .2. ANISOTROPY OF THE POTENTIAL-ENERGY SURFACE

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Effect of Electron Correlation on the Topological properties of Molecular Charge Distributions

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Effect of H-bond active sites on transport properties of Poly(ethylene oxide) dissolved in its monomers: shear viscosity and diffusion coefficient studies

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Effect of coarse graining in water models for the study of kinetics and mechanisms of clathrate hydrates nucleation and growth

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Effect of nanoscale flows on the surface structure of nanoporous catalysts

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Effect of rotational energy on the reaction Li+HF(v=0,j) ->LiF+H: An experimental and computational study

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Effect of the monomer structure on the dynamics of semidilute polyalkylmethacrylate solutions: A quasielastic light and neutron scattering investigation

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Effective electrodiffusion equation for non-uniform nanochannels

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Effective interactions between soft-repulsive colloids: Experiments, theory, and simulations

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Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study.

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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

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Effective potentials induced by mixtures of patchy and hard co-solutes

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Effects of nuclear dynamics in the low kinetic energy Auger spectra of CO and CO2

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Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes

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Effects of the potential well on low temperature pressure broadening in CO-He

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Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

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Efficient evaluation of Coulomb interactions in kinetic Monte Carlo simulations of charge transport

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Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules

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Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory

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Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions

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Elastic Incoherent Neutron Scattering on Homologous Disaccharides/H2O Mixtures

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Elasticity of flexible and semiflexible polymers with extensible bonds in the Gibbs and Helmholtz ensembles

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Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study

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Electric-field induced entropic effects in liquid water

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Electrical charging effects on the sliding friction of a model nano-confined ionic liquid

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Electron and ion spectroscopy of azobenzene in the valence and core shells

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Electron density fitting for the Coulomb problem in relativistic density-functional theory

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Electron transfer in D-B-A model system: A vibronic analysis

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Electron-impact ionization of the chlorine molecule

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Electron-vibration energy exchange models in nitrogen-containing plasma flows

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Electronic and vibrational dynamic solvent effects on Raman spectra

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Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

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Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

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Electronic properties of a pure and sodium-doped C-70 single layer adsorbed on Al polycrystalline surface

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Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study

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Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)

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Electronic states of CuPc chains on the Au(110) surface

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Electronic structure and bonding of HBeLi, HMgLi and HCaLi in their bent equilibrium geometries

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Electronic structure investigation of biphenylene films

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Electronic structure of ZrX2 (X = Se, Te)

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Electronic structure of aromatic amino acids studied by soft X-ray spectroscopy

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Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels

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Electrorheology in nanopores via lattice Boltzmann simulation

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Emergence of complex behavior in gelling systems starting from simple behavior of single clusters

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Emergence of linear elasticity from the atomistic description of matter

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Empty electron states in cobalt-intercalated graphene

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Endothermic freezing on heating and exothermic melting on cooling

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Energy transfer models in nitrogen plasmas: Analysis of N-2(X-1 Sigma(+)(g))-N(S-4(u))-e(-) interaction

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Energy-level alignment in organic dye-sensitized TiO<sub>2</sub> from GW calculations

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Enhanced response properties of a chromophore physisorbed on a metal particle

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Entropons as collective excitations in active solids

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Entropy production in non-equilibrium fluctuating hydrodynamics

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Entropy, correlations, and ordering in two dimensions

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Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI

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Equilibrium self-assembly of colloids with distinct interaction sites: Thermodynamics, percolation, and cluster distribution functions

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Erratum: Comparative dynamics of Cl(2P) and O(3P) interactions with a hydrocarbon surface (J. Chem. Phys. (2000) 112 (5975))

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Erratum: Photofragmentation spectra of halogenated methanes in the VUV photon energy range (Journal of Chemical Physics (2014) 140 (184307))

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Erratum: Thermodynamic properties of bulk and confined water (J. Chem. Phys.(2014) 141 (18C504))

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Ethene stabilization on Cu(111) by surface roughness

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Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles

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Exact quantum calculations of the kinetic isotope effect: Cross sections and rate constants for the F + HD reaction and role of tunnelling

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Exact solution of a RNA-like polymer model on the Husimi lattice

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Exact state-to-state quantum dynamics of the F+HD HF(v'=2) + D reaction on model potential energy surfaces

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Excess compressibility in binary liquid mixtures

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Excess volume and heat of mixing in Cu-Ti liquid mixture

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Excitation and decay of a C-H overtone attached to a linear hydrocarbon chain: A simple quantum-mechanical model

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Excitation energies of a molecule close to a metal surface

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Excitation energy-transfer in functionalized nanoparticles: Going beyond the Förster approach

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Exciton self-trapping in tetrafluoro-dimethyl-aminoacridine single crystals

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Experimental and computational investigation of the group 11-group 2 diatomic molecules: First determination of the AuSr and AuBa bond energies and thermodynamic stability of the copper- and silver-alkaline earth species

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Experimental and theoretical analysis of the rotational Raman spectrum of hydrogen molecules in clathrate hydrates

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Experimental and theoretical differential cross sections for the reactions Cl+H-2/D-2

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Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine

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Experimental evidence for the heat capacity maximum during a melt's polymerization

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Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations

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Experimental simulation of macromolecules in trehalose aqueous solutions: a Photon Correlation Spectroscopy study

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Exploring the reaction dynamics of nitrogen atoms: A combined crossed beam and theoretical study of N(2D) + D2->ND+D

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Extensive ab initio study for the HCN+OH reaction: Low lying electronic states of the stationary points on the 2A' surface.

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Feed-forward coherent link from a comb to a diode laser: Application to widely tunable cavity ring-down spectroscopy

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Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics

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Femtosecond study on the isomerization dynamics of NK88: I. Ground state dynamics after photoexcitation

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Femtosecond transient infrared and stimulated Raman spectroscopy shed light on the relaxation mechanisms of photo-excited peridinin

Articolo

Fermi interaction between the nu1 and the nu2+4nus bands of ArDN2+.

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Field ionization of high-Rydberg fragments produced after inner-shell photoexcitation and photoionization of the methane molecule

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Fingerprints of hydrogen bonding in the terahertz dynamics of ethanol and water: an Inelastic X-Ray Scattering study

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First principle evaluation of the chiroptical activity of the di-phenyl-diazene derivatives

Articolo

First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

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First-principles density-functional theory calculations of electron-transfer rates in azurin dimers

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First-principles study of the structural, electronic, magnetic, and ferroelectric properties of a charge-ordered iron(ii)-iron(iii) formate framework

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Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

Articolo

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Articolo

Fluid-fluid and fluid-solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory

Articolo

Fluorescence intermittency in blinking quantum dots: Renewal or slow modulation?

Articolo

Formation and relaxation of K^-2and K^-2V double-core-hole states in n -butane

Articolo

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

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Formation of cyanopolyyne anions in the interstellar medium: The possible role of permanent dipoles

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Formumation of improved basis sets for the study of polymer dynamics through diffusion theory methods

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Fourier transform infrared study of the pressure and laser induced polymerization of solid acetylene

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Fourth virial coefficients of asymmetric nonadditive hard-disk mixtures

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Frequency-comb-assisted precision laser spectroscopy of CHF3 around 8.6 mu m

Articolo

From caging to Rouse dynamics in polymer melts with intramolecular barriers: A critical test of the mode coupling theory

Articolo

From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model

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Frozen density embedding with hybrid functionals

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Frozen density embedding with non-integer subsystems' particle numbers

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Full configuration interaction approach to the few-electron problem in artificial atoms

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Functional K-doping of eumelanin thin films: Density functional theory theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model

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Gel to glass transition in simulation of a valence-limited colloidal system

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General features of the energy landscape in Lennard-Jones-like model liquids

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General formulation of vibronic spectroscopy in internal coordinates

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Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics

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Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean Si(111)(1X1) surfaces

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Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo

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Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems

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Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems

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Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

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Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation

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HIGH-PRESSURE CRYSTAL PHASES OF SOLID CH4 PROBED BY FOURIER-TRANSFORM INFRARED-SPECTROSCOPY

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HOMO-LUMO transitions in solvated and crystalline picene

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Hartree potential dependent exchange functional

Articolo

Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt

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Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt.

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Heat capacity of water in nanopores

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Helium-induced electronic transitions in photo-excited Ba+-Hen exciplexes

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Heterochirality in Langmuir monolayers and antiferromagnetic Blume-Emery-Griffiths model

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Heterogeneous reactions of SO2 on the hematite(0001) surface

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Hexatic phase and cluster crystals of two-dimensional GEM4 spheres

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Hexatic phase and water-like anomalies in a two-dimensional fluid of particles with a weakly softened core

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Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the pipi/npi internal conversion in thymine

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High frequency dynamics and structural relaxation process in liquid ammonia

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High pressure crystal phases of benzene probed by infrared spectroscopy

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High pressure decomposition of a sandwich compound

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High pressure reactivity of solid benzene probed by infrared spectroscopy

Articolo

High pressure reactivity of solid furan probed by infrared and Raman spectroscopy

Articolo

High pressure synthesis and in situ Raman spectroscopy of H_2 and HD clathrate hydrates

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High temperature decomposition of polymeric carbon monoxide at pressures up to 120 GPa

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High temperature structures and orientational disorder in compressed solid nitrogen

Articolo

High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations

Articolo

High-level studies of the singlet states of quadricyclane, including analysis of a new experimental vacuum ultraviolet absorption spectrum by configuration interaction and density functional calculations

Articolo

High-pressure phases of solid nitrogen by Raman and infrared spectroscopy

Articolo

High-pressure photochemistry of furane crystal

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High-pressure reactivity of propene

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High-pressure vibrational properties of polyethylene

Articolo

High-resolution inner-shell photoabsorption of the OH and OD free radicals

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High-resolution spectroscopy of 4-fluorostyrene-rare gas van der Waals complexes: Results and comparison with theoretical calculations

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Hybrid theoretical models for molecular nanoplasmonics

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Hydration and Transport Preoperties of Aqueous Solutions of alpha,alpha-Trehalose

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Hydration and rotational diffusion of levoglucosan in aqueous solutions

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Hydration of cyanin dyes

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Hydration properties of small hydrophobic molecules by Brillouin light scattering

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Hydrodynamic effects on ß-amyloid (16-22) peptide aggregation

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Hydrodynamics and Brownian motions of a spheroid near a rigid wall

Articolo

Hydrogen migration in formation of NH(A 3Pi) radicals radicals via superexcited states in photodissociation of isoxazole molecules

Articolo

Hydrophobic effect in a lattice model of aqueous solutions

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Hydrophobic hydration of tert-butyl alcohol studied by Brillouin light and inelastic ultraviolet scattering

Articolo

Hyperfine effects on collisional line shape. I. A self-consistent set of equations

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Hyperfine effects on spectral line shape. II. The case DCO⁺-He

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Hyperquantization algorithm. I. Theory for triatomic systems

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Hyperquantization algorithm. II. Implementation for the F+H(2) reaction dynamics including open-shell and spin-orbit interactions

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IETS and quantum interference: Propensity rules in the presence of an interference feature

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INFRARED-SPECTROSCOPY AND EQUILIBRIUM STRUCTURE OF H2O+(X)2B1)

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INFRARED-SPECTROSCOPY OF CARBO-IONS .4. THE A2-PI-U-X2-SIGMA-G+ ELECTRONIC-TRANSITION OF C-2-

Articolo

Ice phonon spectra and Bayes inference: a gateway to a new understanding of terahertz sound propagation in water

Articolo

Identification of slow molecular order parameters for Markov model construction

Articolo

Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo

Articolo

Imaginary time density-density correlations for two-dimensional electron gases at high density

Articolo

Immobilization of [60]fullerene on silicon surfaces through a calix[8]arene layer

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Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules

Articolo

In search of universalities in the dissociative photoionization of PANHs via isomerizations

Articolo

In situ high P-T Raman spectroscopy and laser heating of carbon dioxide

Articolo

In situ investigation of the early stage of TiO(2) epitaxy on (001) SrTiO(3)

Articolo

Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

Articolo

Inelastic Takahashi hard-rod gas

Articolo

Inelastic effects in dissociative sticking of diatomic molecules on metals

Articolo

Inelastic neutron scattering of large molecular systems: The case of the original benzylic amide [2]catenane

Articolo

Influence of growing conditions on the reactivity of Ni supported graphene towards CO

Articolo

Infrared and Raman studies on high pressure phases of solid N-2: An intermediate structural modification between epsilon and delta phases

Articolo

Infrared spectroelectrochemical investigations on the doping of soluble poly(isothianaphthene methine) (PIM)

Articolo

Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structures

Articolo

Intense fluorescence of Au-20 (vol 147, 074301, 2017)

Articolo

Intense fluorescence of Au20

Articolo

Interacting resonances in the F+H2 reaction revisited: Complex terms, Riemann surfaces and angular distributions

Articolo

Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: A Monte Carlo simulation study in the Debye Hückel approximation

Articolo

Interaction of 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide with an electrospun PVdF membrane: Temperature dependence of the concentration of the anion conformers

Articolo

Interaction of atomic hydrogen with the b-SiC(100) 3x2 surface and subsurface

Articolo

Intermolecular interactions in optical cavities: An ab initio QED study

Articolo

Intermolecular potential for thermal H2O-He collisions

Articolo

Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations

Articolo

Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations

Articolo

Intramolecular photoelectron diffraction in the gas phase

Articolo

Investigating core-excited states of nitrosyl chloride (ClNO) and their break-up dynamics following Auger decay

Articolo

Investigation of the deposition and thermal behavior of striped phases of unsymmetric disulfide self-assembled monolayers on Au(111): The case of 11-hydroxyundecyl decyl disulfide

Articolo

Investigation of the shear-mechanical and dielectric relaxation processes in two monoalcohols close to the glass transition

Articolo

Investigation of the surface species during temperature dependent dehydrogenation of naphthalene on Ni(111)

Articolo

Is there a relation between excess volume and miscibility in binary liquid mixtures?

Articolo

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Articolo

K and mixed K+O adlayers on Rh(110)

Articolo

Kinetic energy analysis of O(P-3(0)) and O-2(b(1)Sigma(+)(g)) fragments produced by photolysis of ozone in the Huggins bands

Articolo

Kinetic theory of correlated fluids: From dynamic density functional to Lattice Boltzmann methods

Articolo

Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first-principles simulations

Articolo

Knotting of random ring polymers in confined spaces

Articolo

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

Articolo

Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

Articolo

Large deuterium isotope effect in the rotational diffusion of anthraquinone dyes in liquid solution

Articolo

Lattice Boltzmann method for mixtures at variable Schmidt number

Articolo

Lattice polymers with hydrogen bondlike interactions

Articolo

Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the F+H2 reaction by the hyperquantization algorithm

Articolo

Lifetimes of electronic excited states of a molecule close to a metal surface

Articolo

Lightweight lattice Boltzmann

Articolo

Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent

Articolo

Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics

Articolo

Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation

Articolo

Local spin dynamics of iron oxide magnetic nanoparticles dispersed in different solvents with variable size and shape: A ¹H NMR study

Articolo

Local structure of temperature and pH-sensitive colloidal microgels

Articolo

Locality of correlation in density functional theory

Articolo

Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap

Articolo

Localized versus delocalized excitations just above the 3d threshold in krypton clusters studied by Auger electron spectroscopy

Articolo

Locally heterogeneous dynamics in miscible blends of poly(methyl methacrylate) and poly(vinylidene fluoride)

Articolo

Low temperature Raman spectra of hydrogen in simple and binary clathrate hydrates

Articolo

Low temperature magnetic properties and spin dynamics in single crystals of Cr8Zn antiferromagnetic molecular rings

Articolo

Low-lying electronic states of HBr2+

Articolo

Low-temperature-induced swelling of a hydrophobic polymer: A lattice approach

Articolo

MOLECULAR DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS WITH L2 BASIS FUNCTIONS IN THE RANDOM-PHASE APPROXIMATION - RESULTS FOR H2O

Articolo

MOLECULAR PHOTOIONIZATION CROSS-SECTIONS AND ASYMMETRY PARAMETERS BY L2 BASIS FUNCTIONS CALCULATIONS - H2O

Articolo

Magnetic properties of cobalt ferrite-silica nanocomposites prepared by a sol-gel autocombustion technique

Articolo

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges

Articolo

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Articolo

Magnetic properties and hyperfine interactions in Cr-8, Cr7Cd, and Cr7Ni molecular rings from F-19-NMR

Articolo

Mass flux through asymmetric nanopores: Microscopic versus hydrodynamic motion

Articolo

Mass spectrometric study of double photoionization of HBr molecules

Articolo

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

Articolo

Mean-field approach for a statistical mechanical model of proteins

Articolo

Metal oxidation state effect in photoionization of gas-phase metal halides

Articolo

Metal oxidation state effect in photoionization of gasphase metal halides

Articolo

Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations

Articolo

Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach

Articolo

Microwave spectroscopy of hydroquinone: The rotational spectrum of the c is conformer

Articolo

Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles

Articolo

Minimum energy pathways via quantum Monte Carlo

Articolo

Mode selective tunnelling dynamics observed by high resolution spectroscopy of the bending fundamentals of 14ND2H and 14NH2D

Articolo

Modeling N-15 NMR chemical shift changes in protein backbone with pressure

Articolo

Modeling benzene with single-site potentials from ab initio calculations: A step toward hybrid models of complex molecules

Articolo

Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle

Articolo

Modeling solvation effects in real-space and real-time within density functional approaches

Articolo

Molecular alignment of ammonia studied by electron-ion-ion coincidence spectroscopy

Articolo

Molecular orientation of CN adsorbed on Pd(110)

Articolo

Molecular similarity based on information entropies and distances

Articolo

Molecular-beam study of the ammonia-noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential

Articolo

Monte Carlo simulation and integral equation study of Hertzian spheres in the low-temperature regime

Articolo

Monte Carlo simulation and phase behavior of nonadditive hard-core mixtures in two dimensions

Articolo

Morphology and local organization of water-containing (1R,2S)-dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide reverse micelles dispersed in toluene

Articolo

Multi-particle collision dynamics for a coarse-grained model of soft colloids

Articolo

Multicomponent diffusion in nanosystems

Articolo

Multiparticle collision dynamics for fluid interfaces with near-contact interactions

Articolo

Multiplexed direct-frequency-comb Vernier spectroscopy of carbon dioxide 2 nu1+ nu3ro-vibrational combination band

Articolo

N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations

Articolo

NEAR-EDGE CORE PHOTOABSORPTION IN POLYENES

Articolo

NEXAFS spectroscopy and site-specific fragmentation of N-methylformamide, N,N-dimethylformamide, and N,N-dimethylacetamide

Articolo

NMR spectroscopy study of local correlations in water

Articolo

NMR spectroscopy study of local correlations in water

Articolo

NO adsorption on Rh 100 . II. Stability of the adlayers

Articolo

NO adsorption on Rh(100). I: Structural characterization of the adlayers

Articolo

Nanoscale organization in piperidinium-based room temperature ionic liquids

Articolo

Nanoscale organization in the fluorinated room temperature ionic liquid: Tetraethyl ammonium (trifluoromethanesulfonyl) (nonafluorobutylsulfonyl) imide

Articolo

New experimental evidence about secondary processes in phenylphthaleindimethyletherand 1,1'_-bis(p-methoxypheny)cyclohexane

Articolo

Noble-gas compounds: A general procedure of bonding analysis

Articolo

Non-Gaussian energy landscape of a simple model for strong network-forming liquids: Accurate evaluation of the configurational entropy

Articolo

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Articolo

Nonadiabatic radiative lifetimes and fluorescence spectra of NO2

Articolo

Nonadiabatic wave packet dynamics of NO2 on the (X)over-tilde(2)A `/(A)over-tilde(2)A ` conical intersection

Articolo

Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model

Articolo

Nonlinear optical properties of push-pull stilbenes based on a strong carbocation acceptor moiety

Articolo

Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene

Articolo

Nuclear Coherence-Transfer Echoes in Pulsed EPR

Articolo

Nuclear magnetic resonance signal decay in the presence of a background gradient: Normal and anomalous diffusion

Articolo

Nuclear spin circular dichroism

Articolo

Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes

Articolo

Nucleation of quantized vortex rings in He4 nanodroplets

Articolo

Numerical determination of the exponents controlling the relationship between time, length and temperature in glass-forming liquids

Articolo

Numerically stable optimized effective potential method with balanced Gaussian basis sets

Articolo

O1s photoionization dynamics in oriented NO2

Articolo

OBSERVATION AND ANALYSIS OF THE NU-3 BAND OF NH3+

Articolo

ON THE MECHANISM OF PINNING IN PHASE-SEPARATING POLYMER BLENDS

Articolo

Observable-dependence of the effective temperature in off-equilibrium diatomic molecular liquids

Articolo

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Articolo

Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F

Articolo

On metastability and Markov state models for non-stationary molecular dynamics

Articolo

On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

Articolo

On the ab initio evaluation of Hubbard parameters. I. The analytical approach in the absence of orbital relaxation

Articolo

On the ab initio evaluation of Hubbard parameters. II. The kappa-(BEDT-TTF)_2Cu[N(CN)_2]Br crystal

Articolo

On the characteristic features of ionization in QED environments

Articolo

On the electronic, structural, and thermodynamic properties of Au supported on alpha-Fe2O3 surfaces and their interaction with CO

Articolo

On the energy dependence of the hyperfine interaction in excited states of NO2

Articolo

On the force-velocity relationship of a bundle of rigid bio-filaments

Articolo

On the interplay between the slowdown of dynamics and the kinetics of aggregation: The case study of a reactive binary mixture

Articolo

On the properties of a bundle of flexible actin filaments in an optical trap

Articolo

On the state of water in 2.4 nm cylindrical pores of MCM from dynamic and normal specific heat studies

Articolo

On wavelength-dependent exciton lifetime distributions in reconstituted CP29 antenna of the photosystem II and its site-directed mutants

Articolo

One- and two-photon spectroscopy of highly excited states of alkali-metal atoms on helium nanodroplets

Articolo

One- and two-photon spectroscopy of highly excited states of alkali-metal atoms on helium nanodroplets

Articolo

One-electron versus multielectron effects in the near-threshold C 1s photoionization of acetylene

Articolo

Onset of the alpha-relaxation in the glass-forming solution LiCl-6H2O revealed by Brillouin scattering techniques

Articolo

Open-shell localized Hartree-Fock approach for an efficient effective exact-exchange Kohn-Sham treatment of open-shell atoms and molecules

Articolo

Open-shell localized Hartree-Fock method based on the generalized adiabatic connection Kohn-Sham formalism for a self-consistent treatment of excited states

Articolo

Optical Kerr effect of liquid and supercooled water: The experimental and data analysis perspective

Articolo

Optical and electronic properties of silver nanoparticles embedded in cerium oxide

Articolo

Optical and vibrational properties of conjugated polymeric heterostructures

Articolo

Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin

Articolo

Orientational and translational correlations of liquid methane over the nanometer-picosecond scales by molecular dynamics simulation and inelastic neutron scattering

Articolo

Origins of the two simultaneous mechanisms causing glass transition temperature reductions in high molecular weight freestanding polymer films

Articolo

Overlapping resonances and Regge oscillations in the state-to-state integral cross sections of the F+H2 reaction.

Articolo

Oxidation of carbynes: Signatures in infrared spectra

Articolo

Oxidation states of graphene: Insights from computational spectroscopy

Articolo

POLARIZED RESONANT RAMAN-SCATTERING OF CIS POLYACETYLENE

Articolo

Patchy particles at a hard wall: Orientation-dependent bonding

Articolo

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Articolo

Periodic subsystem density-functional theory

Articolo

Perspective: Size selected clusters for catalysis and electrochemistry

Articolo

Phase behavior of an asymmetric vector lattice model for oil-water-amphiphile mixtures

Articolo

Phase diagram and structural properties of a simple model for one-patch particles

Articolo

Phase diagram of Gaussian-core nematics

Articolo

Phase diagram of softly repulsive systems: The Gaussian and inverse-power-law model potentials

Articolo

Phase-space approach to dynamical density functional theory

Articolo

Phenomenological model for the confined dynamics in semicrystalline polymers: the multiple alpha relaxation in cold crystallized polyethylene terephthalate

Articolo

Photo-driven oxidation of water on alpha-Fe2O3 surfaces: An ab initio study

Articolo

Photoabsorption and S 2p photoionization of the SF(6) molecule: Resonances in the excitation energy range of 200-280 eV

Articolo

Photodissociation of quinoline cation: Mapping the potential energy surface

Articolo

Photoelectron spectra and structures of three cyclic dipeptides: PhePhe, TyrPro, and HisGly

Articolo

Photoexcitation of (lih2)+ from selected initial states: A time dependent model

Articolo

Photofragmentation spectra of halogenated methanes in the VUV photon energy range

Articolo

Photoionization energetics and dynamics of gas-phase SnCl2 by synchrotron radiation photoemission and configuration interaction calculations

Articolo

Photoionization mass spectrometry of omega-phenylalkylamines: Role of radical cation-pi interaction

Articolo

Photon correlation spectroscopy of interacting and dissociating hemoglobin

Articolo

Photophysics of an electrophosphorescent platinum(II) porphyrin in solid films

Articolo

Polarizabilities of the rare-gas homonuclear diatoms

Articolo

Polyisoprene Local Dynamics in Solution: Comparison Between Molecular Dynamics Simulations and High Order Diffusion Theory

Articolo

Potential energy constrained molecular dynamics simulations

Articolo

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice

Articolo

Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation

Articolo

Predicting atomic dopant solvation in Helium clusters: the MgHen case

Articolo

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

Articolo

Prediction of the effects of constitutive viscoelasticity on stress-diffusion coupling in gels

Articolo

Predictive optical photoabsorption of Ag24Au(DMBT)18- via efficient TDDFT simulations

Articolo

Pressure dependence of the large-scale structure of water

Articolo

Pressure in an exactly solvable model of active fluid

Articolo

Pressure induced modification of the electronic properties of stilbene by two-photon spectroscopy

Articolo

Pressure induced polymerization of fluid ethylene

Articolo

Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems

Articolo

Product-operator formalism in I >= 1/2 and S >= 3/2 J-coupled nuclear spins: Application to J assessment via SEDOR experiment

Articolo

Properties of atoms in molecules: Dipole moments and transferability of properties

Articolo

Properties of patchy colloidal particles close to a surface: A Monte Carlo and density functional study

Articolo

Proton quantum coherence observed in water confined in silica nanopores

Articolo

Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory

Articolo

Quantitative description of the self-assembly of patchy particles into chains and rings

Articolo

Quantitative resonant soft x-ray reflectivity from an organic semiconductor single crystal

Articolo

Quantitative resonant soft x-ray reflectivity of ultrathin anisotropic organic layers: Simulation and experiment of PTCDA on Au

Articolo

Quantum ESPRESSO toward the exascale

Articolo

Quantum Gibbs ensemble Monte Carlo

Articolo

Quantum dynamics at conical intersection: The role of the variation of oscillator frequencies in the diabatic transition

Articolo

Quantum dynamics of a model system with a conical intersection

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Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

Articolo

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

Articolo

Quantum mechanical and semiclassical dynamics at a conical intersection

Articolo

Quantum molecular dynamics study of water on TiO2(110) surface

Articolo

Quantum optimal control theory for solvated systems

Articolo

Quantum scattering studies of the A doublet resolved rotational energy transfer of OH(X2 Pigrec) in collisions with He and Ar

Articolo

Quantum scattering study of rotational energy-transfer in OH(A2Sigma+, v'=0) in collision with He(1S)

Articolo

Quasielastic neutron scattering investigation of the pressure dependence of molecular motions in liquid water

Articolo

Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids

Articolo

Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids

Articolo

Radiationless decay in the region of the 2t(2g) and 4e(g) resonances in SF(6)

Articolo

Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape

Articolo

Radiative relaxation and fragmentation dynamics of S 2p-excited hydrogen sulfide

Articolo

Radiowave dielectric investigation of water confined in channels of carbon nanotubes

Articolo

Random sequential adsorption and diffusion of dimers and k-mers on a square lattice

Articolo

Rattler model of the boson peak at silica surfaces

Articolo

Re-analysis of the ultraviolet absorption spectrum of ozone

Articolo

Re-entrant phase behaviour of network fluids: A patchy particle model with temperature-dependent valence

Articolo

Reactivity and deconstruction of the (1x2)-Rh(110) surface studied by scanning tunneling microscopy

Articolo

Real-time dynamics of plasmonic resonances in nanoparticles described by a boundary element method with generic dielectric function

Articolo

Recent developments in the PySCF program package

Articolo

Recoil frame photoelectron angular distributions of BF3: A sensitive probe of the shape resonance in the F 1s continuum

Articolo

Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol

Articolo

Reference interaction site model and optimized perturbation theories of colloidal dumbbells with increasing anisotropy

Articolo

Relaxation dynamics in (HF)(x)(H2O)(1-x) solutions

Articolo

Relaxation dynamics in tert-butylpyridine/tristyrene mixture investigated by broadband dielectric spectroscopy

Articolo

Relaxation of rotational-vibrational energy and volume viscosity in H-H2 mixtures

Articolo

Reply to "Comment on 'Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids' "

Articolo

Reply to "Comment on 'Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids' " [J. Chem. Phys. 118, 5263 (2002)]

Articolo

Resonant Auger spectroscopy at the carbon and nitrogen K-edges of pyrimidine

Articolo

Resonant Raman spectra of soluble trans polyacetylene

Articolo

Response to "Comment on 'Polarizabilities of the rare-gas homonuclear diatoms' "

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Response to "comment on 'Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry"' [J. Chem. Phys. 144, 227101 (2016)]

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Retention of nativelike conformation by proteins embedded in high external electric fields

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Revealing the role of thiocyanate anion in layered hybrid halide perovskite (CH3NH3)2Pb(SCN)2I2

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Revisiting waterlike network-forming lattice models

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Rheological investigation of gels formed by competing interactions: A numerical study

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Role of coherence in the plasmonic control of molecular absorption

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Role of dye structure in photoinduced reorientation of dye-doped liquid crystals

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Role of guest-host intermolecular forces in photoinduced reorientation dyed liquid crystals

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Role of metal-nanostructure features on tip-enhanced photoluminescence of single molecules

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Role of the single-particle dynamics in the transverse current autocorrelation function of a liquid metal

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Rotating He-3 droplets

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Rotational Analysis of the v1 Band of CCl3F from High Resolution Fourier Transform and Diode Laser Spectra of Supersonic Jets and Isotopically Enriched Samples

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Rotational predissociation of (rare gas atom) - (Slow rotating diatomic molecule) complexes.

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Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system

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S2p core level spectroscopy of short chain oligothiophenes

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STRUCTURAL-PROPERTIES OF MACROMOLECULAR SOLUTIONS

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Saddles and dynamics in a solvable mean-field model

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Saddles and softness in simple model liquids

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Saturated CO2 absorption near 1.6 mu m for kilohertz-accuracy transition frequencies

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Scaling of local density correlations in a fluid close to freezing

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Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution

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Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution

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Self-affine silver films and surface-enhanced Raman scattering: Linking spectroscopy to morphology

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Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

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Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces

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Semiflexible polymers under external fields confined to two dimensions

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Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes

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Shannon information entropies of molecules and functional groups in the self-consistent reaction field

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Shape and area fluctuation effects on nucleation theory

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Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching

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Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

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Simulation and Reference Interaction Site Model theory of methanol and carbon tetrachloride mixtures

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Simulation and theory of a model for tetrahedral colloidal particles

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Simulation of the plastic behavior of amorphous glassy bis-phenol-A-plycarbonate

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Site-selected Auger electron spectroscopy of N2O

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Size dependence of dynamic fluctuations in liquid and supercooled water

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Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional study

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Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars

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Soft-x-ray photoemission spectroscopy and ab initio studies on the adsorption of NO2 molecules on defective multiwalled carbon nanotubes

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Solid state protein monolayers: Morphological, conformational, and functional properties

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Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole

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Solvent effect on the optical properties of (NH3)5RU-pyrazine+M (M=2,3) complexes by ab initio calculations.

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Some considerations on the transport properties of water-glycerol suspensions

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Some considerations on the water polymorphism and the liquid-liquid transition by the density behavior in the liquid phase

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Some thermodynamical aspects of protein hydration water

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Space- and time-dependent quantum dynamics of spatially indirect excitons in semiconductor heterostructures

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Spatio-temporal anomalous diffusion in heterogeneous media by nuclear magnetic resonance

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Specific heat of hydrated lysozyme, water's contribution to its dynamics, and criteria for glass formation of biomaterials

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Specific heat relaxation of an alcohol and implications for dielectric comparison

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Spectroscopic and thermodynamic properties of molecular hydrogen dissolved in water at pressures up to 200 MPa

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Spectroscopic measurements of SO₂ line parameters in the 9.2 θm atmospheric region and theoretical determination of self-broadening coefficients

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Spectroscopically determined Born-Oppenheimer and adiabatic surfaces for H-3(+), H2D+, D2H+, and D-3(+)

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Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms

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Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study

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Spin-transport selectivity upon Co adsorption on antiferromagnetic graphene nanoribbons

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Spontaneous decrease in the heat capacity of a glass

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Spontaneous dissociation of a conjugated molecule on the Si(100) surface

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Spontaneous liquifaction of isomerizable molecular crystals.

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Squeezout phenomena and boundary layer formation of a model ionic liquid under confinement and charging

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Stability of the nematic phase of 4-n-pentyl-4 '-cyanobiphenyl studied by computer simulation using a hybrid model

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Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry

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Statistical analysis of the computed (X)over-tilde(2)A(1)/(A)over-tilde(2)B(2) spectrum of NO2: Some insights into the causes of its irregularity

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Statistical entropy and density maximum anomaly in liquid water

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Stress effects on the elastic properties of amorphous polymeric materials

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Structural and kinetic effects on a simple catalytic reaction: Oxygen reduction on Ni(110)

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Structural characterization of zinc(II) chloride in aqueous solution and in the protic ionic liquid ethyl ammonium nitrate by x-ray absorption spectroscopy

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Structural fluctuations and orientational glass of levoglucosan-High stability against ordering and absence of structural glass

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Structural motifs, mixing and segregation effects in 38-atom binary clusters

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Structural properties and phase transitions in a silica clathrate

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Structural, electronic and vibrational properties of N,N '-1H,1H-perfluorobutyl dicyanoperylenecarboxydiimide (PDI-FCN2) crystal

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Structure factors in granular experiments with homogeneous fluidization

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Structure of gas-phase Ag--Pd nanoclusters: A computational study

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Structure of liquid n-hexane

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Structures of metal nanoparticles adsorbed on MgO(001) (I): Ag and Au

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Structures of metal nanoparticles adsorbed on MgO(001) (II): Pt and Pd

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Study of the B1-B2 transition in colloidal clusters

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Study of the electronic structure of short chain oligothiophenes

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Subdiffusive dynamics of a liquid crystal in the isotropic phase

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Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals

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Subsystem real-time time dependent density functional theory

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Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: A theoretical study

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Surface tension and density of Si-Ge melts

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Surface viscosity in simple liquids

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Switching dynamics in cholesteric liquid crystal emulsions

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Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study

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Synthesis and Raman spectroscopy of a layered SiS 2 phase at high pressures

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Temperature and pressure dependence of secondary process in an epoxy system

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Temperature dependence of the electronic structure of semiconductors and insulators

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Temperature dependent tunneling conductance of single molecule junctions

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The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission

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The Asakura-Oosawa theory: Entropic forces in physics, biology, and soft matter

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The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines

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The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase

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The CECAM electronic structure library and the modular software development paradigm

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The JG alpha-relaxation in water and impact on the dynamics of aqueous mixtures and hydrated biomolecules

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The NH and ND stretching fundamentals of (ND2H)-N-14

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The Shape Dependence of the Solute-Solvent Interactions in a Liquid Crystalline Phase. A Computer Simulation Study

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The ab initio density functional theory applied for spin-polarized calculations

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The anharmonic potential function of methylene fluoride. SCF ab initio computations of the cubic force field and analysis of vibration-rotation interaction constants

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The asymptotic region of the Kohn-Sham exchange potential in molecules

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The cavity electromagnetic field within the polarizable continuum model of solvation

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The d(1)Pi(g)(v=1) Rydberg state of O-2: Optical-optical double-resonance and Huggins-band ozone-photolysis, resonance-enhanced multiphoton-ionization studies with a b (1)Sigma(+)(g)(v=0)-state platform

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The dissociation energy of the new diatomic molecules SiPb and GePb

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The double photoionization of HCI: An ion-electron coincidence study

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The dynamical crossover in attractive colloidal systems

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The dynamics of the H+D2O -> OD+HD reaction at 2.5 eV: Experiment and theory

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The dynamics of the internal phonons tris(quinolin-8-olato) aluminum(III) in crystalline beta-phase

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The dynamics of the reactions H+H2O -> OH+H-2 and H+D2O -> OD+HD at 1.4 eV

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The effect of hydrogen bonds on the ultrafast relaxation dynamics of a BODIPY dimer

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The effect of site-specific isotopic substitutions on transport coefficients of liquid methanol

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The effect of step geometry in copper oxidation by hyperthermal O-2 molecular beam: Cu(511) vs Cu(410)

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The effects of oxygenation on the optical properties of dimethyl-dithienothiophenes: Comparison between experiments and first-principles calculations

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The ejection of triatomic molecular hydrogen ions H-3(+) produced by the interaction of benzene molecules with ultrafast laser pulses

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The electric field gradient at the N nuclei and the topology of the charge distribution in the protonation of urea

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The electronic structure of gas phase croconic acid compared to the condensed phase: More insight into the hydrogen bond interaction

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The electronically excited states of cyclooctatetraene-An analysis of the vacuum ultraviolet absorption spectrum by ab initio configuration interaction methods

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The excited states of azulene: A study of the vibrational energy levels for the lower pi pi*-valence states by configuration interaction and density functional calculations, and theoretical studies of the Rydberg states

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The first jamming crossover: Geometric and mechanical features

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The gas phase L2,3VV Auger electron spectra of chlorine in XCl (X=H, D, Li, Na, K) molecules

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The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New ¹H and ¹³C NMR spectra and analysis of a new experimental photoelectron spectrum by ab initio methods

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The ground and ionized states of azulene: A combined study of the vibrational energy levels by photoionization, configuration interaction, and density functional calculations

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The ground state spectroscopic parameters and molecular geometry of SbH3

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The high-pressure chemistry of butadiene crystal

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The ideal glass transition of hard spheres

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The impact of hydration water on the dynamics of side chains of hydrophobic peptides: From dry powder to highly concentrated solutions

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The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties. The case of doped skutterudite systems

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The inelastic hard dimer gas: A nonspherical model for granular matter

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The influence of water on protein properties

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The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

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The intramolecular vibrations of prototypical polythiophenes

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The ionic and ground states of gamma-pyrone. The photoionization spectrum studied by synchrotron radiation and interpreted by configuration interaction and density functional calculations

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The ionic states of cyclooctatetraene: Analysis of a new experimental photoelectron spectrum by ab initio and density functional methods

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The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations

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The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations

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The nuclear electric quadrupole moment of gold

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The photodissociation of dimethylnitrosamine studied by classical trajectories on ab initio potential energy surfaces

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The photoelectron spectra of the isomeric 1- and 2-methyltetrazoles; their equilibrium structures and vibrational analysis by ab initio calculations

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The polarized infrared and Raman spectra of alpha-T6 single crystal: An experimental and theoretical study

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The puzzle of Poly(Ethylene Oxide) Aggregation in Water: Experimental Findings

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The reaction of CO2 + with atomic hydrogen

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The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study

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The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations

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The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations

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The symmetry of single-molecule conduction

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The two-dimensional cobalt oxide (9x2) phase on Pd(100)

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The umbrella motion of core-excited CH3 and CD3 methyl radicals

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The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations

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The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by ab initio and density functional methods

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The valence and Rydberg states of difluoromethane: A combined experimental vacuum ultraviolet spectrum absorption and theoretical study by ab initio configuration interaction and density functional computations

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The vibrational density of states of a disordered gel model

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The vibrationally resolved participator Auger spectra of selectively excited C 1s(2sigma)-12pi1 vibrational states in carbon monoxide

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The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine

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Theoretical and computer simulation study of phase coexistence of nonadditive hard-disk mixtures

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Theoretical and numerical study of the phase diagram of patchy colloids: Ordered and disordered patch arrangements

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Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes

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Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine

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Theory of Time-Resolved Photoelectron Imaging. Comparison of a Density Functional with a Time-Dependent Density Functional Approach

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Thermodynamic anomalies in a lattice model of water

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Thermodynamic anomalies in a lattice model of water: Solvation properties

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Thermodynamic functions of water and ice confined to 2 nm radius pores

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Thermodynamic properties of bulk and confined water

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Thermodynamic scaling of alpha-relaxation time and viscosity stems from the Johari-Goldstein beta-relaxation or the primitive relaxation of the coupling model

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Thermodynamic scaling of vibrational dynamics and relaxation

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Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT plus U calculations

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Thickness-dependent melting transition in Langmuir-Blodgett films

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Threshold-photoelectron-spectroscopy-coincidence study of the double photoionization of HBr

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Through bond and through space interactions in oligo-alkoxythiophenes: A spectroscopic study

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Time correlation functions of simple liquids: A new insight on the underlying dynamical processes

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Time- and frequency-resolved spontaneous emission: Theory and application to the NO2 (X)over-tilde (2)A `/(A)over-tilde (2)A ` conical intersection

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Time-resolved study of excited states of N-2 near its first ionization threshold

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Time-resolved thermal lens investigation of glassy dynamics in supercooled liquids: Theory and experiments

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Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals

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Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

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Towards a mesoscopic model of water-like fluids with hydrodynamic interactions

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Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

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Transition probability due to a conical intersection: On the role of the initial conditions and of the geometric setup of the crossing surfaces

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Transport of active particles in an open-wedge channel

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Trehalose-induced slowdown of lysozyme hydration dynamics probed by EDLS spectroscopy

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Tunability of the CO adsorption energy on a Ni/Cu surface: Site change and coverage effects

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Tuning effective interactions close to the critical point in colloidal suspensions

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Turbo charging time-dependent density-functional theory with Lanczos chains

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Ultrafast charge carrier dynamics in quantum confined 2D perovskite

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Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures

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Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules

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Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study

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Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

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Unveiling the complex glassy dynamics of square shoulder systems: Simulations and theory

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Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory

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VARICELLA: a variable-cell direct space method for structure determination from powder diffraction data

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Valence photoionization dynamics in circular dichroism of chiral free molecules: The methyl-oxirane

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Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

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Validation of density-functional versus density-functional+$U$ approaches for oxide ultrathin films

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Validation of self-consistent hybrid density functionals for the structural and electronic characteristics of organic pi-radicals

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Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions

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Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz

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Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements

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Vibrational dynamics of permanently densified GeO2 glasses: Densification-induced changes in the boson peak

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Vibrational hyperpolarizability of SF6

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Vibrational relaxation in pyridine upon supersonic expansion

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Vibrational response functions for multidimensional electronic spectroscopy in nonadiabatic models

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Vibrational response functions for multidimensional electronic spectroscopy in the adiabatic regime: A coherent-state approach

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Vibrational state dependence of beta and D asymmetry parameters: The case of the highest occupied molecular orbital photoelectron spectrum of methyl-oxirane

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Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment.

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Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

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Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation

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Virial coefficients, equation of state, and demixing of binary asymmetric nonadditive hard-disk mixtures

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Virial expansion of a non-additive hard-sphere mixture

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Viscoelasticity and Stokes-Einstein relation in repulsive and attractive colloidal glasses

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Viscosity of Aqueous Solutions of Monohydric Alcohols in the Normal and Supercooled States

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Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions

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Volume properties and spectroscopy: A terahertz Raman investigation of hen egg white lysozyme

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WATER WATER INTERACTION POTENTIAL - AN APPROXIMATION OF THE ELECTRON CORRELATION CONTRIBUTION BY A FUNCTIONAL OF THE SCF DENSITY-MATRIX

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Wall-anchored semiflexible polymer under large amplitude oscillatory shear flow

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Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations

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Water/polymer interactions in poly(amidoamine) hydrogels by H1 nuclear magnetic resonance relaxation and magnetization transfer

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Wertheim and Bjerrum-Tani-Henderson theories for associating fluids: A critical assessment

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X-ray photoelectron spectroscopy and x-ray absorption near edge structure study of copper sites hosted at the internal surface of ZSM-5 zeolite: A comparison with quantitative and energetic data on the CO and NH3 adsorption

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