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  1. Outputs

CHEMICAL PHYSICS LETTERS

Journal
Identifier:
E035163
ISSN:
0009-2614
  • Overview

Overview

Outputs (432)

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2-PHOTON IONIZATION CALCULATIONS - RESULTS FOR H2O
Academic Article
2D vs. 3D titanium dioxide: Role of dispersion interactions
Academic Article
3H NMR of the tritiated isotopologues of methine in nematic liquid-crystal solvents
Academic Article
A Circular Dichroism and Structural Study of the Inclusion Complex Artemisinin-beta-cyclodextrin
Academic Article
A DFT investigation of base-catalyzed ?-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment
Academic Article
A DFT investigation of base-catalyzed beta-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment
Academic Article
A DFT-D2 study of formic acid adsorption at smectite edges based on pyrophyllite models
Academic Article
A Green's function for the density
Academic Article
A Monte Carlo model for the non-equilibrium coherent kinetics of ensembles of two level systems
Academic Article
A Random Phase Approximation study of the absorption spectrum of Na8
Academic Article
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
Academic Article
A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution
Academic Article
A coarse grained model for the dynamics of flap opening in HIV-1 protease
Academic Article
A comparative study of CO and NO chemisorption on Cu2O(111) and Ag2O(111) non-polar surfaces
Academic Article
A comparative study of the NH3 chemisorption on ZnO(1010) and Cu2O(111) non-polar surfaces
Academic Article
A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations
Academic Article
A crossed-beam study of the reaction C(D-1)+H-2(X-1 Sigma(+),upsilon v=0)-> CH(X-2 Pi,v')+H(S-2)
Academic Article
A discrete/continuum QM/MM/MD study of the triplet state of acetone in aqueous solution
Academic Article
A dynamical density functional study of CO migration in the Reppe carbonylation
Academic Article
A fluctuating environment as a source of periodic modulation
Academic Article
A modellistic view of the kinetics of metabolic processes: differences in the glucose and xylose degradation pathway
Academic Article
A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment
Academic Article
A new approach for the study of cationic lipid-DNA complexes by energy dispersive X-ray diffraction
Academic Article
A new monomeric interpretation of intrinsic optical bistability observed in Yb3+ - doped bromide materials.
Academic Article
A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems
Academic Article
A plane wave implementation of the polarizable continuum model
Academic Article
A preliminary investigation on reinforced double layer Nafion membranes for high temperature PEFCs application
Academic Article
A rotational study of the molecular complex tert-butanol···NH3
Academic Article
A spectroscopic study of the optical properties of a nitrobenzoxadiazole derivative in solution: The role of specific interactions
Academic Article
A structural and kinetic study by energy dispersion X-ray diffraction: Interaction between 1,4-dihydropyridines and biological membranes
Academic Article
A study of coupled logistic maps and their usefulness for modelling physico-chemical processes
Academic Article
A theoretical investigation of sulphur K-shell X-ray absorption of cysteine
Academic Article
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions
Academic Article
AB-INITIO RO-VIBRATIONAL LEVELS OF H-3(+) BEYOND THE BORN-OPPENHEIMER APPROXIMATION
Academic Article
ABSORPTION TAIL PHOTOCONDUCTIVITY IN SOLID FILMS OF C-60
Academic Article
AN IMPROVED OPTICAL-POTENTIAL FOR MANY-ELECTRON GREENS-FUNCTION CALCULATIONS - LIH AND H2O
Academic Article
Ab initio predictions of optically allowed transitions in Na20. Nature of excitations and influence of geometry
Academic Article
Ab initio study on the photoisomers of a nitro-substituted spiropyran
Academic Article
Absolute luminescence efficiency and photonic band-gap effect of conjugated polymers with top-deposited distributed Bragg reflectors
Academic Article
Absolute pka determination for carboxylic acids using Density Functional Theory and the Polarizable Continuum Model
Academic Article
Accurate and feasible computations of structural and magnetic properties of large free radicals: the PBE0/N07D model
Academic Article
Accurate bond valence parameters for M-O bonds (M=C,N,La,Mo,V)
Academic Article
Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
Academic Article
Acid-base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation
Academic Article
Adamo, C. and F. Lelj, Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria Adamowicz, L., see Z. Slanina
Academic Article
Ageing of solid-state protein films: Behavior of azurin at ambient conditions
Academic Article
Aggregation and interactions of C60 and C70 fullerenes in neat N-Methylpyrrolidinone and in N-Methylpyrrolidinone/toluene mixtures
Academic Article
Alignment of ethylene molecules in supersonic seeded expansions probed by infrared polarized laser absorption and by molecular beam scattering
Academic Article
An NMR and molecular dynamics investigation of the avian prion hexarepeat conformational features in solution
Academic Article
An Oligopeptide Doubly-Labelled With an Azulene Chromophore and a TEMPO Radical. Azulene Triplet Generation by Enhanced ISC from S2.
Academic Article
An ab Initio Investigation of the He-H2O Complex
Academic Article
An ab initio method for computing multi-atom resonant photoemission
Academic Article
An ab initio method for computing multi-atom resonant photoemission
Academic Article
An accurate DV X-alpha investigation of the electronic structure of bis (2,4-pentanedionato) palladium(II)
Academic Article
An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations
Academic Article
An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations
Academic Article
An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments
Academic Article
An internal order approach to the investigation of intramolecular rotations in liquid crystals by NMR: 3-Phenyl-thiophene in PCH and phase IV
Academic Article
Analysis of valence orbitals in the 'core' regions
Academic Article
Angular correlations and statistical entropy of hard spherocylinders: the isotropic-nematic transition
Academic Article
Approximate description of Stokes shift in ICT fluorescence emission.
Academic Article
Assignment of the L2,3VV normal Auger decay spectrum of Cl2 by ab initio calculations
Academic Article
Autoionisation of superexcited states to the N2+ B state in N2
Academic Article
Broadening of vibrational levels in X-ray absorption spectroscopy of molecular nitrogen in compound semiconductors
Academic Article
CO2 entrapment in natural ultramarine blue
Academic Article
Calculation of refractive indices and local electric field tensors in alpha-sexithiophene crystal
Academic Article
Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description
Academic Article
Carrier-envelope-phase dependence of asymmetric CD bond breaking in C 2D2 in an intense few-cycle laser field
Academic Article
Catalysis in real time using X-ray lasers
Academic Article
Chemical Physics letters
Academic Article
Chemical composition of GaAs oxides grown by local anodic oxidation: a spatially resolved Auger study
Academic Article
Classical transport collision integrals for a Lennard-Jones like phenomenological model potential
Academic Article
Co-solute control of the selfassembly of a biopolymeric supramolecular structure
Academic Article
Collective and molecular motions of fluorinated liquid crystals by means of F-19 Fast Field-Cycling NMR relaxometry
Academic Article
Collision-induced Raman scattering of hydrogen at various temperatures
Academic Article
Comment on: "Valence ionization of l-proline amino acid: Experimental and theoretical study" by F. Fathi, H. Farrokhpour, Chem. Phys. Lett. 565 (2013) 102
Academic Article
Competition Between Transport Phenomena in a reaction-diffusion-convection System
Academic Article
Completely polarized photoluminescence emission from a microcavity containing an aligned conjugated polymer
Academic Article
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: theoretical insights into structure, stability, and bonding character
Academic Article
Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character
Academic Article
Complexes of the noble-gas atoms with unsaturated ions: A theoretical investigation on the exemplary (H2C = NH2 +)Ar
Academic Article
Comprehensive survey of VUV induced dissociative photoionization of aniline: Role of H migration assisted isomerization
Academic Article
Computational characterization of the HOMO-2 photoemission intensity oscillations in C-60
Academic Article
Conformation and internal motions of dimethyl sulfate: A microwave spectroscopy study
Academic Article
Conformational analysis and optical characterization of oligothiophene inclusion compounds
Academic Article
Correlated solvent-induced forces on a protein at single residue resolution: relation to conformation, stability, dynamics and function
Academic Article
Coupled logistic maps in physico-chemical processes: coexisting attractors and their implications
Academic Article
Critical analysis of the spin-rotation constants of CF2 and CCl2: a theoretical investigation
Academic Article
Cu-I-Y and Cu-II-Y zeolites: A XANES, EXAFS and visible-NIR study
Academic Article
Cyclodextrins enable indirect ultrasensitive Raman detection of polychlorinated biphenyls captured by plasmonic bubbles
Academic Article
DENSITY-FUNCTIONAL STUDY OF H-2 DESORPTION FROM MONOHYDRIDE AND DIHYDRIDE SI(100) SURFACES
Academic Article
DIRECT, ATOMIC ORBITAL, STATIC EXCHANGE CALCULATIONS OF PHOTOABSORPTION SPECTRA OF LARGE MOLECULES AND CLUSTERS
Academic Article
DISCRETE-CONTINUUM INTERACTION FOR THE CORE-HOLE STATE OF WATER
Academic Article
DSMC modelling of vibrational and chemical kinetics for a reacting gas mixture
Academic Article
Deactivation dynamics of vibrationally excited nitrogen molecules by nitrogen atoms. Effects on non-equilibrium vibrational distribution and dissociation rates of nitrogen under electrical discharges
Academic Article
Dense gas effects in the Rayleigh-Brillouin scattering spectra of SF6
Academic Article
Density functional calculations on hydrocarbon isodesmic reactions
Academic Article
Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method
Academic Article
Detection and identification of TNT, 2,4-DNT and 2,6-DNT by near-infrared cavity ringdown spectroscopy
Academic Article
Detection and identification of TNT, 2,4-DNT and 2,6-DNT by near-infrared cavity ringdown spectroscopy.
Academic Article
Detection of magnetic environments in porous media by low-field 2D NMR relaxometry
Academic Article
Determination of the 51V and 93Nb quadrupole coupling tensors in two eight-coordinated complexes
Academic Article
Dipolar field effects described by boson operators techniques: The case of intermolecular multiple-quantum coherences in liquids
Academic Article
Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate
Academic Article
Direct observation of the effects of small-amplitude motions on 13C nuclear shielding tensors by means of low-temperature 2D MAS NMR spectroscopy
Academic Article
Direct simulation of non-equilibrium kinetics under shock conditions in nitrogen
Academic Article
Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation
Academic Article
Discrete-continuum interaction for the core-hole state of water
Academic Article
Discriminating bulk, surface and interface aging effects in polymer-based active materials for efficient photovoltaic devices
Academic Article
Disentangling the complex line profiles in the Cl 2p photoelectron spectra of Cl-2
Academic Article
Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces
Academic Article
Dissociative electron impact ionization of methyl tert-buthyl ether: total ionization cross section and kinetic energy distributions
Academic Article
Double photoionization of N2O molecules in the 28-40 eV energy range
Academic Article
Dynamic migration of organometallic groups in free radical adducts of benzil
Academic Article
Dynamical suppression of atomic peaks in resonant dissociative photoemission
Academic Article
Dynamical suppression of atomic peaks in resonant dissociative photoemission
Academic Article
Dynamics of higher photoexcited states in m-LPPP probed with sub-20 fs time resolution
Academic Article
Dynamics of the Cl+D-2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface
Academic Article
ESR studies of free radicals derived from hydroxyquinones. Naphthazarin revisited: twentyfive years of alternating linewidth effect
Academic Article
Effect of temperature in a closed unstirred Belousov-Zhabotinsky system
Academic Article
Effect of the increase of molecular complexity on statistical properties of vibrational spectra
Academic Article
Effect of translational kinetics on chemical rates in a Direct Simulation Monte Carlo model gas phase detonation
Academic Article
Effect of translational kinetics on chemical rates in a direct simulation Monte Carlo model gas phase detonation
Academic Article
Effectiveness of Co intercalation between Graphene and Ir(1 1 1)
Academic Article
Electric field and charge induced quenching of luminescence in electroluminescent emitters based on lanthanide complexes
Academic Article
Electric field effect on luminescence, and photoconduction in electron donor-electron acceptor organic solid films
Academic Article
Electro-photoluminescence in organics
Academic Article
Electroabsorption study of excited states in tris 8-hydroxyquinoline aluminum complex
Academic Article
Electron Impact Ionization Cross Sections of Vibrationnally and Electronically Oxygen Molecules
Academic Article
Electron energy distribution functions in non-equilibrium H2 discharges. The role of superelastic collisions from electronically excited states
Academic Article
Electron tunnelling through azurin is mediated by the active site Cu ion
Academic Article
Electronic properties and stability of graphene nanoribbons: An interpretation based on Clar sextet theory
Academic Article
Electronic structure of SrTi1-xMxO3-? (M = Co, Ni, Cu) perovskite-type doped-titanate crystals by DFT and DFT + U calculations
Academic Article
Electronic structure of spin-singlet and spin-triplet atomic carbon upon interaction with helium. A theoretical investigation
Academic Article
Electronically excited states and transport properties of thermal plasmas: the viscosity
Academic Article
Energetic condition for carbyne formation
Academic Article
Energetics of monohydrated chiral R(+)-1-phenyl-1-propanol: Supersonic beam experiments and density functional calculations
Academic Article
Energetics of monohydrated chiral R(+)-1-phenyl-1-propanol: supersonic beam experiments and density functional calculations
Academic Article
Energy Transfer in Nanostructured Oligothiophene Inclusion Compounds
Academic Article
Evaluating the magnetic anisotropy in molecular rare earth compounds. Gadolinium derivatives with semiquinone radical and diamagnetic analogues
Academic Article
Even parity states in small band gap p-conjugated polymers: polydithienothiophenes
Academic Article
Evidence for elettric field dependent dissociation of exciplexes in electron donor-acceptor organic solid film
Academic Article
Evidence of photoinduced charge transfer in C-60/GaAs(100) bilayers by pump-probe measurements
Academic Article
Evidences of Long Lived Cages in Functionalized Polymers:Effects on Chromophore Dynamic and Spectroscopic Properties
Academic Article
Excitation energies of terthiophene and its dioxide derivative: a first-principles study
Academic Article
Excited state intramolecular proton transfer in free base hemiporphyrazine
Academic Article
Exciton dynamics in an aromatic diamine at the interface with 8-hydroxyquinoline aluminum
Academic Article
Experimental Study of the Second-Order Non-Linear Optical Properties of Tetrathia-[7]-Helicene
Academic Article
Experimental and QM/MM investigation of the hydrated silica surface reactivity
Academic Article
Experimental and theoretical study of resonant Auger decay of core-excited NO2
Academic Article
Experimental and theoretical study of resonant Auger decay of core-excited NO2
Academic Article
Far Infrared Phonons of Solid Iodine under Pressure
Academic Article
Fast Fluctuations in protein powders: The role of hydration
Academic Article
Fluorescence resonance energy transfer induced by conjugation of metalloproteins to nanoparticles
Academic Article
Fluorine K-shell photoelectron angular distribution from CF4 molecules in the molecular frame
Academic Article
Free jet absorption millimeter wave spectrum of 2,4'-dipyridyl
Academic Article
Free jet absorption millimeter wave spectrum of purine
Academic Article
Freezing of silver nanodroplets
Academic Article
From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on a-hole effects in non-covalent interactions
Academic Article
Frozen Density Embedding Calculations with the Orbital-Dependent Localized Hartree-Fock Kohn-Sham Potential
Academic Article
Frozen Solution Proton ENDOR Spectroscopy of Solvated Mo(V) Oxochloro Complexes
Academic Article
Gas-phase ion chemistry of BF3/CH4 mixtures: Activation of methane by BF2+ ions
Academic Article
Gas-surface scattering models for Particle Fluid Dynamics: a comparison between analytical approximate models and Molecular Dynamics calculations
Academic Article
Generative grammars for branched molecular structures
Academic Article
Graphene growth on Ni (111) by CO exposure at near ambient pressure
Academic Article
Ground state proton dynamics in stable phases of water
Academic Article
Growth of zinc hollow nanofibers and nanotubes by thermal evaporation-condensation-deposition route
Academic Article
Guest species trapped inside carbon nanotubes
Academic Article
HF-EPR to monitor electron transfer in mixed valence dioxolene metal complexes
Academic Article
HIGH-RESOLUTION FOURIER-TRANSFORM SPECTROSCOPY OF THE NU(1) FUNDAMENTAL-BAND OF NITROSYL BROMIDE
Academic Article
HYDRATION OF THE HYDRONIUM ION - ABINITIO CALCULATIONS AND MONTE-CARLO SIMULATION
Academic Article
Halogen bonding in the framework of classical force fields: The case of chlorine
Academic Article
Heterodiffusion of Ag adatoms on imperfect Au(110) surfaces
Academic Article
High pressure small-angle neutron scattering study of the aggregation state of beta-lactoglobulin in water and in water/ethylene-glycol solutions
Academic Article
High resolution FTIR spectra and analysis of the nu(11) fundamental band of (C6H6)-C-13
Academic Article
High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory
Academic Article
High-resolution study of resonant decay following the O 1s->pi* excitation(s) in CO2: evidence for an overlapping Rydberg transition
Academic Article
High-sensitivity detection of the rotation spectrum of HCl in the v=1 state by tunable FIR spectroscopy
Academic Article
Highly efficient exciplex phosphorescence from organic light-emitting diodes
Academic Article
Hybrid C-nanotubes/Si 3D nanostructures by one-step growth in a dual-plasma reactor
Academic Article
Hydrogen atom recombination on graphite at 10K via the Eley-Rideal mechanism
Academic Article
Hydrogen diffusion in crystalline SiO2
Academic Article
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches
Academic Article
Hyperpolarising 13C for NMR studies using laser-polarised 129Xe: SPINOE vs thermal mixing
Academic Article
IS THE CORE PHOTOELECTRON BAND OF NEON ASYMMETRIC OR NOT
Academic Article
Identification of metal s states in Sn-doped anatase by polarisation dependent hard X-ray photoelectron spectroscopy
Academic Article
Implementation and validation of DFT-D for molecular vibrations and dynamics: the benzene dimer as a case study
Academic Article
Improved structural/morphological durability for organic solar cells based on poly(3-hexylthiophene) fibers photoactive layers
Academic Article
Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
Academic Article
In-catalyzed growth of high-purity indium oxide nanowires
Academic Article
Induction effects on IR-predissociation spectra of (SF6)2, (SiF4)2 and (SiH4)2
Academic Article
Influence of the size of the counter-ion on the conformational stability of the alkali metal complexes of 2,2'-dithienyl ketyl
Academic Article
Infrared dissociation of SiF4 and CF3Br clusters in amolecular beam experiment
Academic Article
Infrared predissociation of SiF4 and CF3Br clusters in a molecular-beam experiment
Academic Article
Interacting electrons in the solid state: the role of orbital relaxation
Academic Article
Interaction components in the hydrogen halide dications
Academic Article
Interatomic potentials of group IIB atoms (ground state)
Academic Article
Interference effects in molecular system with curve crossing
Academic Article
Interstitial O-3 in silica: a molecular cluster density functional study
Academic Article
Intra-chain exciton generation by charge recombination in substituted polyacetylenes
Academic Article
Intramolecular reorganization energies and Franck-Condon integrals for et from pheophytin to quinone in bacterial photosynthetic reaction centers
Academic Article
Ion kinetic energy distributions and cross sections for the electron impact ionization of ethyl tert-butyl ether
Academic Article
Ionization of excited nitrogen molecules by electron impact
Academic Article
Jump diffusion in the strong-collision model on a two-dimensional triangular lattice
Academic Article
Keesom coefficients in gases
Academic Article
Kinetics of the interaction of myelin basic protein with phospholipid layers
Academic Article
Laser multiphoton mass spectroscopy of zinc dialkyls
Academic Article
Laser-induced dissociation of polychlorinated biphenyls in the liquid phase
Academic Article
Ligand-free gold atom clusters adsorbed on graphene nano sheets generated by oxidative laser fragmentation in water
Academic Article
Light Sustained Cooperative Mechanisms Observed with Liquid Junctions of Chalcopyrite Semiconductors
Academic Article
Linestrength of oxygen's atmospheric transitions from absorption data. I . The A, B, and y bands
Academic Article
Linestrength of oxygen's atmospheric transitions from absorption data. II.The 1.27- microm transition
Academic Article
Local structural heterogeneities in liquid water under pressure
Academic Article
Looking for structural phase transitions in the colossal magnetoresistive thiospinel FeCr2S4, by a multi-temperature single-crystal X-ray diffraction study
Academic Article
Luminescence properties of Eu3+, Tb3+, and Gd3+ complexes of the hexadentate N-donor podand tris-[3-(2-pyridyl)pyrazol-1yl]hydroborate
Academic Article
Magnetic field effects on emission and current in Alq3-based electroluminescent diodes
Academic Article
Mechanisms for the growth of polycyclic aromatic hydrovarbon (PAH) cations
Academic Article
Microgel regions in dilute agarose solutions: the notion of non-gelling concentration and the role of spinodal demixing
Academic Article
Microsolvation of the Zn(II) ion in aqueous solution: an hybrid QM/MM MD approach using non-periodic boundary conditions
Academic Article
Microwave detection, structures and dipole moments of SiF3CN and SiF3NC
Academic Article
Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity
Academic Article
Modelling the effect of osmolytes on peptide mechanical unfolding
Academic Article
Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory
Academic Article
Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals
Academic Article
Molecular modeling of the inhibition of protein-protein interactions with small molecules: The IL2-IL2R alpha case
Academic Article
Molecular rotation and conformational transitions studied by H-2 NMR in a smectogen
Academic Article
Monte Carlo Simulation of Lignt Scattering Spectra in Atomic Gases
Academic Article
Morphology and optical properties of MgO thin films on Mo(001)
Academic Article
Morphology and optical properties of thin MgO films on Mo(001)
Academic Article
Morphology of 1-alkyl-3-methylimidazolium hexafluorophosphate room temperature ionic liquids
Academic Article
Multi-frequency high-field EPR study of (H+)(e-) pairs localized at the surface of polycrystalline MgO
Academic Article
Multicomponent emission from organic light emitting diodes based on polymer dispersion of an aromatic diamine and an oxidiazole derivative
Academic Article
Multiphoton dissociation of zinc dialkyls probed by resonance-enhanced multiphoton ionization
Academic Article
Multiple-photon excitation spectra of SiH4 measured in the 10 ?m range by a continuously tunable CO2 laser
Academic Article
Multiple-photon excitation spectra of SiH4 measured in the 10 micron range by continuously tunable CO2 laser
Academic Article
NATURE OF THE LOWEST ENERGY EXCITED-STATE OF A BIS-PHENANTHROLINE [2]-CATENAND AND ITS CU(I), AG(I) AND CO(II) COMPLEXES
Academic Article
NH3(V2) inversion doubling and two-mode interaction of PH3(V 4,V2) in V-V energy transfer with PH2(X2B1;v"2=1)
Academic Article
New bonding mode of CO on stepped MgO surfaces from density functional cluster model calculations
Academic Article
Non-equilibrium vibrational distributions and transport coefficients of N-2(v)-N mixtures
Academic Article
Noncovalent interactions in catechol/ammonium-rich adhesive motifs: Reassessing the role of cation-pi complexes?
Academic Article
Novel double resonance pulse sequence for low sensitivity nuclei selection
Academic Article
Novel insight into the alignment and structural ordering of supported ZnO nanorods
Academic Article
Nucleophilic and electrophilic radical attack on maleic and fumaric acids in aqueous solution
Academic Article
ON THE CONSTANT RESONANCE WIDTH APPROXIMATION FOR CORE ELECTRON IONIZATION
Academic Article
OODR-LIF direct measurement of N2(C3Pu, v=0..4) electronic quenching and vibrational relaxation rate coefficients by N2 collision
Academic Article
Observation of excited states of H-2(+) by threshold photoelectron spectroscopy
Academic Article
On N2(C3Piu, v=0)state lifetime and collisional deactivation rate by N2
Academic Article
On the constant resonance width approximation for core electron ionization
Academic Article
On the dynamics of the O(1D) + CF3Br reaction
Academic Article
On the electronic structure analysis for one redox-active molecule
Academic Article
On the evaluation of matrix elements between slater determinants orthogonal among themselves
Academic Article
On the evaluation of two-centre molecular integrals over an STO basis
Academic Article
On the formation of HRP compound I At high pH: new insight from ab initio molecular dynamics
Academic Article
On the interpretation of the NEXAFS spectrum of molecular oxygen
Academic Article
On the kinetics and mechanism of the oxidation of I- by ·OH/O·- in alkaline aqueous solution.
Academic Article
On the presence of Non-Nuclear Attractors in the Charge Distributions of Li and Na clusters
Academic Article
On the relaxation of electron energy distribution function in LIBS plasmas
Academic Article
On the solvation of (quasi-)degenerate solutes: a continuum analysis based on perturbation-response theory
Academic Article
On the usefulness of crown ethers in freezing out the intramolecular cation migration in radical ion pairs
Academic Article
Optical Properties od Novel Er-Containing co-polymers with Emission at 1530 nm
Academic Article
Optical properties of anthocyanins in the gas phase
Academic Article
Optical spectroscopy diagnostics and thin film deposition of laser ablated rare earth-Ni2B2C plasma plumes
Academic Article
Optical-optical double resonance LIF measurement of N-2(C-3 Pi(u), v=2) deactivation rate constant by N-2 collisions
Academic Article
Optical-optical double resonance LIF measurements of N2(C3Pu, v=2) deactivation rate constant by N2 collision
Academic Article
Optically switchable behaviour of a dioxolene adduct of a cobalt-macrocycle complex
Academic Article
Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods
Academic Article
Order-disorder phase boundary between ice VII and VIII obtained by first principles
Academic Article
Ordinary and rotatory intensities for X-ray absorption at the C-1s edge of organic chiral molecules, propylene oxide and trans-1,2-dimethylcyclopropane
Academic Article
Organic electroluminescence from singlet and triplet exciplexes: Exciplex electrophosphorescent diode
Academic Article
Orientational order of liquid crystals by 11B NMR spectroscopy
Academic Article
Orthoaxial single crystal X-ray circular and linear dichroism of the 1s3d transition of 2NaCl6H2O: Measurement of the absolute values of the quadrupole and dipole contributions to the intensity of a pre-edge transition
Academic Article
Overlap of elastomeric polypeptide coils in solution required for single phase elastogenesis
Academic Article
Overlapping and non-overlapping integrals in molecular calculations
Academic Article
Oxidation of CH4 by CO2 in a dielectric barrier discharge
Academic Article
Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study
Academic Article
Oxidative addition of sih4 to Pt(PH3)2: a dynamical density study
Academic Article
Oxygen K-edge near edge X-ray absorption fine structures of O and OH overlayers on Pt(111)
Academic Article
Oxygen K-edge near edge X-ray absorption fine structures of O and OH overlayers on Pt(111)
Academic Article
Partial electron yield spectrum of N2: doubly excited states at the K-shell threshold
Academic Article
Phase diagram and crystal phases of trans-1,3 butadiene probed by FTIR and Raman spectroscopy
Academic Article
Phenyl ring dynamics in a liquid crystal polymer through H-2 NMR spectroscopy
Academic Article
Photo-double ionization of water studied by threshold photoelectrons coincidence spectroscopy
Academic Article
Photodissociation of ozone between 335 and 352 nm to give O-2(b(1)Sigma(+)(g))+O(P-3(J))
Academic Article
Photoelectron spectroscopy (PES) study of gas-phase 2,5-( 2,2? -dithienyl)diethynyl-thiophene (TRIM): An experimental and theoretical study
Academic Article
Photoelectron spectroscopy (PES) study of gas-phase 2,5-(2,2'-dithienyl)diethynyl-thiophene (TRIM): an experimental and theoretical study
Academic Article
Photoelectron spectroscopy of Ce(eta-C5H5)(3) - Accessing two ion states on 4f ionization
Academic Article
Photoemission and the shape of amino acids
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Photofragmentation of C-60 in seeded supersonic molecular beams: Effects of ro-vibrational cooling
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Photoionisation and structures of jet-formed toluene clusters
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Photoionization of methanol: a molecular source for the prebiotic chemistry
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Photophysics of Ru (II) and Os(II)-polypyridine complexes in poly(ethyleneoxide) matrices
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Picosecond Transient Circular Dichroism of the Photoreceptor Protein of the Light-Adapted Form of Blepharisma japonicum
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Picosecond dynamics of gas-phase dimers in liquid carbon dioxide
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Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S-2
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Potential energy curves of the quasi-stable states of CO2+ determined using Auger spectroscopy
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Potential of mean force between two ions in a sucrose rich aqueous solution
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Probing of bound electron-hole-pairs by optical reexcitation in a short-chain oligomer charge carrier.
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Pulsed laser reactive ablation of Al in ammonia atmosphere: photoionization thresholds and structures of Al(NH3) clusters
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Pulsed laser reactive ablation of Al in an ammonia atmosphere: Photoionization thresholds and structures of Al-NH3 clusters
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Quantitative evaluation of surface topographical changes of Au thin films after DNA immobilization
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Quantum dynamics of proton transfer in H3O+-H2O complex
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Quasi-classical dynamics calculations and state-selected rate coefficients for H+ H2 (v, j)-> 3H processes: application to the global dissociation rate under thermal conditions
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Quasiclassical molecular dynamic calculations of vibrationally and rotationally state selected dissociation cross-sections: N+N2(v,j)->3N
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Random phase approximation calculations of K-edge rotational strengths of chiral molecules: propylene oxide
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Relaxation processes in thiophene-based random copolymers
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Reply to "Comment on: Photofragmentation of C-60 in seeded supersonic molecular beams: effects of ro-vibrational cooling
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Resonant production of doubly charged tin ions in the multiphoton ionization of tin alkyls
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Response theory calculations of two-photon circular dichroism
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Revisiting the potential energy surface for the He + H2+ --> HeH+ + H reaction at the full configuration interaction level
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Selective excitation of the npsigma Sigma_u^+ and nppi Pi_u to E,F 1Sigma_g^+ emission systems in molecular hydrogen using synchrotron radiation
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Short-range interactions in ground state H+2 using fluctuation theory techniques
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Silicon nanowires grown on Si (100) substrates via thermal reactions with carbon nanoparticles
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Simulation of One-Dimensional Magnetic Resonance Powder Line Shapes Reduced to Area Computation
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Simulation of vacancy diffusion in a silver nanocluster
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Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks
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Simultaneous in situ AFM/EDXR techniques for thin films time-resolved morphological studies
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Solvent-control of photoinduced electron transfer via hydrogen bonding in a molecular triad made of a dinuclear chromophore subunit
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Spectroscopic observation of relaxaing trajectories
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State to state dissociation constants and non-equilibrium vibrational distributions under microwave hydrogen plasmas
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The EEL spectrum of the triplet exciton of C60 and the theoretical analysis of its vibronic structure
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The Kohn-Sham treatment of anions via the localized Hartree-Fock method
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The Relaxation of vibrationally excited O2 molecules by atomic oxygen
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The effect of N+N2 collisions on the non-equilibrium vibrational distributions of nitrogen under reentry conditions
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The escape of O+ ions from the atmosphere: An explanation of the observed ion density profiles on Mars
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The evaluation of two-photon absorptivities in molecules in the adiabatic approximation by CI expansion
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The implementation of density functional theory within the polarizable continuum model for solvation
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The influence of electron-electron collisions on electron energy distribution functions in N2 post discharge
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The influence of water-ethanol mixture on the thermodynamics of complex formation between 18-crown-6 ether and L-phenylalanine
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The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations
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The jet-cooled S0->S1 excitation spectrum of 1,6-epoxy-[10]annulene
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The partial C 1s Auger spectrum of CO obtained by photoelectron-Auger electron coincidence experiments
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The three-body correlation spectral moments in depolarized interaction-induced light scattering of H2 at 297 K
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Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle (vol 342, pg 135, 2001)
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Theoretical-computational characterization of the temperature-dependent folding thermodynamics of a beta-hairpin peptide
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Time resolved resonant photoemission study of energy level alignment at donor/acceptor interfaces
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Time-resolved morphological study of organic thin film solar cells based on calcium/aluminium cathode material
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Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential
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Total electronic charge density of L-alanine from X-ray diffraction at 23 K
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Tracing photoinduced electron transfer process in conjugated polymer/fullerene bulk heterojunctions in real time
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Two-body depolarized CILS spectra of krypton and xenon at 295 K
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Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge
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Ultrafast photoinduced ring-closure dynamics of a diarylethene polymer
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