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JOURNAL OF CHEMICAL PHYSICS ONLINE
Rivista
Codice:
E090901
ISSN:
1089-7690
Dati Generali
Dati Generali
Pubblicazioni (79)
Pulisci
Ordina Pubblicazioni:
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A Cu-amyloid beta complex activating Fenton chemistry in Alzheimer's disease: Learning with multiple first-principles simulations
Articolo
A first-principle calculation of the XANES spectrum of Cu2+ in water
Articolo
A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations
Articolo
A periodic charge-dipole electrostatic model: Parametrization for silver slabs
Articolo
A spherical model with directional interactions. I. Static properties
Articolo
A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules
Articolo
Accurate density functional made more versatile
Articolo
Adiabatic electronic flux in molecules and in condensed matter
Articolo
An itinerant oscillator model with cage inertia for mesorheological granular experiments
Articolo
An open quantum system theory for polarizable continuum models
Articolo
Angular and energy distribution of fragment ions in dissociative double photoionization of acetylene molecules at 39 eV
Articolo
Assembly of clathrates from tetrahedral patchy colloids with narrow patches
Articolo
Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase
Articolo
Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids
Articolo
Bias-driven local density of states alterations and transport in ballistic molecular devices
Articolo
C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach
Articolo
Comb-locked cavity ring-down spectrometer.
Articolo
Complete wetting of curved microscopic channels
Articolo
Complexities in the structural evolution with pressure of water-ammonia mixtures
Articolo
Computational spectroscopy od helium-solvated molecules: Effective inertia, from small clusters toward the nanodroplet regime
Articolo
Computer simulation studies of anisotropic systems. XXXII. Field-induction of a smectic A phase in a Gay-Berne mesogen
Articolo
Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence
Articolo
Crossover of two power laws in the anomalous diffusion of a two lipid membrane.
Articolo
Density fluctuations in the intermediate glass-former glycerol: A Brillouin light scattering study
Articolo
Density of phonon states in solid parahydrogen from inelastic neutron scattering
Articolo
Designing Generalized Statistical Ensembles for Numerical Simulations of Biopolymers
Articolo
Dissociative double photoionization of singly deuterated benzene molecules in the 26-33 eV energy range
Articolo
Dynamics of fluid mixtures in nanospaces
Articolo
Effective electrodiffusion equation for non-uniform nanochannels.
Articolo
Electronic Structure and Reactivity of the FS(H)+ Defect Center at the MgO(001) Surface
Articolo
Exchange-correlation generalized gradient approximation for gold nanostructures
Articolo
Exciton quenching in emitter blends for organic light emitting devices probed by electric field-dependent time-resolved luminescence
Articolo
Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra
Articolo
Fluid-like behavior of a one-dimensional granular gas
Articolo
Friction laws for lubricated nanocontacts
Articolo
High pressure behavior of ethylene and water: From clathrate hydrate to polymerization in solid ice mixtures
Articolo
Inelastic hard rods in a periodic potential
Articolo
Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs
Articolo
Kinetic theory of correlated fluids: From dynamic density functional to Lattice Boltzmann methods
Articolo
Lattice Boltzmann implementation of the three-dimensional Ben-Naim potential for water-like fluids
Articolo
LayerPCM: An implicit scheme for dielectric screening from layered substrates
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 solid Rb at megabar pressures
Articolo
Low-temperature excess specific heat and fragility in polymers: Crystallinity dependence
Articolo
Microscopic relaxation in supercritical and liquid neon
Articolo
Modelling the metal-on-top effect for Pd clusters on the MgO100 substrate
Articolo
Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing in infrared and Raman bands
Articolo
Multicomponent diffusion in nanosystems
Articolo
Nanoscale uniform self-assembled monolayers of fluorescent zinc(II) complexes on the Si(100) surface
Articolo
On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
Articolo
On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach
Articolo
Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene
Articolo
Proton dynamics in supercritical water
Articolo
Proton vibrational dynamics in lithium imide investigated through incoherent inelastic and Compton neutron scattering
Articolo
Revisiting impulsive stimulated thermal scattering in supercooled liquids: Relaxation of specific heat and thermal expansion
Articolo
Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study
Articolo
Rotational spectrum of cyanoacetylene solvated with helium atoms
Articolo
Screening ionic motion in sodalite cages: A dynamical study
Articolo
Signatures of quantum behavior in the microscopic dynamics of liquid hydrogen and deuterium
Articolo
Signatures of the Fast Dynamics in Glassy Polystyrene: First Evidence by High-Field Electron Paramagnetic Resonance of Molecular Guests.
Articolo
Single particle dynamics in fluid and solid hydrogen sulphide: An inelastic neutron scattering study
Articolo
Spin-dependent gradient correction for more accurate atomization energies of molecules
Articolo
Stability and interface quality of GeO2 films grown on Ge by atomic oxygen assisted deposition
Articolo
Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks
Articolo
Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study
Articolo
The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation.
Articolo
The double photoionization of hydrogen iodide molecules
Articolo
The effective colloid interaction in the Asakura-Oosawa model. Assessment of non-pairwise terms from the virial expansion
Articolo
The electronic characterization of biphenylene--Experimental and theoretical insights from core and valence level spectroscopy
Articolo
The rise and fall of branching: A slowing down mechanism in relaxing wormlike micellar networks
Articolo
Theory of thermostatted inhomogeneous granular fluids: A self-consistent density functional description
Articolo
Towards a mesoscopic model of water-like fluids with hydrodynamic interactions
Articolo
Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: the role of exact-exchange
Articolo
Transport of a heated granular gas in a washboard potential
Articolo
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
Articolo
Ultrafast excited state dynamics in the monomeric and trimeric photosystem I core complex of
Spirulina platensis
probed by two-dimensional electronic spectroscopy
Articolo
Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods
Articolo
Weak intrinsic charge transfer complexes: A new route for developing wide spectrum organic photovoltaic cells
Articolo
X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s* resonance: Experiment and theory
Articolo
No Results Found
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