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Pubblicazioni

THE JOURNAL OF CHEMICAL PHYSICS

Rivista

Codice:

E090899

ISSN:

0021-9606

Dati Generali

Dati Generali

Pubblicazioni (114)

Ordina Pubblicazioni:

ascendente
decrescente

A NEMD approach to the melt-front evolution under gravity

Articolo

Ab initio calculations of 29Si NMR chemical shifts for some gas phase and solid state silicon fluorides and oxides

Articolo

Ab initio coupled Hartree-Fock calculation of the 19F 33S NMR parameters of SF_4

Articolo

Adsorbate phase transformations and the coverage-dependent oscillation of electron transfer probabilities

Articolo

Adsorption geometry variation of 1,4-benzenedimethanethiol self-assembled monolayers on Au(111) grown from the vapor phase

Articolo

Analytic dipole moment geometric derivatives from nuclear electric shielding: II. Application to two-heavy atom molecules

Articolo

Analytical dipole moment geometrical derivatives from nuclear electric shielding in molecules

Articolo

Anion ordering in alkali cyanide crystals

Articolo

Anisotropy of the nuclear spin coupling in PH_2-, PH_3, and PH_4+ molecules.

Articolo

Anisotropy of the nuclear spin-spin coupling tensor in water, ammonia, and methane molecules.

Articolo

Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

Articolo

CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES WITHIN THE LANDAU GAUGE IN HYDROGEN-FLUORIDE, AMMONIA, AND METHANE MOLECULES

Articolo

Calculation of Dynamic Electric Dipole Polarizability, Nuclear Electric Shieldings, and their Cauchy Moments in Benzene

Articolo

Calculation of Nuclear Spin-Spin Coupling Constants in Methanol Molecule

Articolo

Calculation of electric dipole hypershieldings at the nuclei in the Hellmann--Feynman approximation.

Articolo

Calculation of the diamagnetic spin-orbit contribution to the nuclear spin-spin coupling tensors in the water molecule.

Articolo

Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field

Articolo

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules

Articolo

Calculation of third-rank molecular hypermagnetizabilities by continuous transformation of the origin of the current density

Articolo

Calculations of magnetic susceptibility of polyatomic molecules

Articolo

Calculations of proton magnetic shielding constants in polyatomic molecules

Articolo

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

Articolo

Communication: Dielectric properties of condensed systems composed of fragments

Articolo

Conditions for invariance of molecular magnetic properties in Landau gauge transformations

Articolo

Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

Articolo

Correlated-gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Coupled cluster and density-functional theory results for eight small molecules

Articolo

Coupled Hartree-Fock calculations of 31P NMR shieldings in phosphorous fluorides and PO_4^{3-}

Articolo

Coupled Hartree-Fock calculations of origin-independent magnetic properties of benzene molecule

Articolo

Coupled Hartree-Fock study of nuclear electric shielding in SF_6 molecule.

Articolo

Current Density Maps, Magnetizability and Nuclear Magnetic Shielding Tensors of Bis-Heteropentalenes. II. Furo-furan Isomers.

Articolo

Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. I. Di-hydro-pyrrolo-pyrrole isomers

Articolo

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

Articolo

Diffusion effects of hydrogen bond fluctuations. I. The long time regime of the translational and rotational diffusion of water

Articolo

Dipolar host/guest interactions and geometrical confinement at the basis of the stability of one dimensional ice in zeolite bikitaite

Articolo

Distance dependent quenching effect in nanoparticle dimers

Articolo

Dynamics of ion pair interconversion in a polar solvent

Articolo

Effective binding force calculation in a dimeric protein by molecular dynamics simulation

Articolo

Electric quadrupole polarisabilities of nuclear magnetic shielding in some small molecules

Articolo

Electromagnetic nuclear shielding tensors and their relation to other second-order properties. A study of the ammonia molecule

Articolo

Electromagnetic nuclear shielding tensors and their relation to other second-order properties. A study of the methane molecule.

Articolo

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Articolo

Ephemeral ice-like local environments in classical rigid models of liquid water

Articolo

Erratum: Excitation energy-transfer in functionalized nanoparticles: Going beyond the Förster approach (The Journal of Chemical Physics (2016) 144 (074101) DOI: 10.1063/1.4941565)

Articolo

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

Articolo

First-order polarization propagator approach to nuclear spin-spin coupling tensors in SiH_4 and AlH_4-.

Articolo

First-principles DFT calculations of Electron Transfer rates in Azurin Dimers

Articolo

Folding a small protein using harmonic linear discriminant analysis

Articolo

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

Articolo

Gauge invariance of the nuclear spin/electron orbit interaction and NMR spectral parameters

Articolo

Heterogeneous dynamics in aging phosphate-based geopolymer

Articolo

Hydration of cyanin dyes

Articolo

Hydrogen bond effects in the vibrational spectra of 1,3-propanediol in acetonitrile: Ab initio and experimental study

Articolo

Hydrogen bond statistics and dynamics in water: Self‐diffusion and dielectric relaxation

Articolo

Improving collective variables: The case of crystallization

Articolo

Improving the efficiency of G0W0 calculations with approximate spectral decompositions of dielectric matrices

Articolo

Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials

Articolo

LIQUID-LIKE LAYER AT ICE SURFACE - DIRECT EXPERIMENTAL-EVIDENCE

Articolo

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

Articolo

Matrix effects on the optical spectra of alkali atoms trapped in Ar, Kr and Xe matrices: a pseudopotential calculations

Articolo

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

Articolo

Molecular Dynamics simulation of aqueous mixtures: Methanol, acetone and ammonia

Articolo

Molecular magnetic properties within continuous transformations of origin of the current density

Articolo

Molecular-dynamics study of adiabatic proton-transfer reactions in solution

Articolo

Nonlinear response of the benzene molecule to strong magnetic fields

Articolo

Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT

Articolo

Nuclear spin-spin coupling density functions and the Fermi hole

Articolo

Nuclear spin-spin coupling density in molecules

Articolo

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

Articolo

On the CH bond dipole moment in alkanes

Articolo

On the Chan-Das gauge for the calculation of molecular magnetizabilities

Articolo

On the Theoretical Determination of Molecular First Hyperpolarizability

Articolo

On the determination of the diagonal components of the optical activity tensor in chiral molecules

Articolo

On the existence of a natural common gauge-origin for the calculation of magnetic properties of atoms and molecules via gaugeless basis sets

Articolo

On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide

Articolo

Optical and electronic properties of silver nanoparticles embedded in cerium oxide

Articolo

Perturbed Hartree-Fock calculations: Electric and magnetic properties of water in static fields

Articolo

Polarization propagator approach to the dynamic nuclear electric shielding in LiH molecule.

Articolo

Prediction of aqueous solubility of a strongly soluble solute from molecular simulation

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 mechanical approach to IR intensities via nuclear electric shielding tensors. I. Water.

Articolo

Removal of orbital degeneracy of the atomic P state for matrix isolated metal atoms

Articolo

Resolution of alkane molecular polarizabilities into atomic terms

Articolo

Resolution of molecular polarizabilities of CH_3X and CH_3CH_2X derivatives

Articolo

Resolving the body-order paradox of machine learning interatomic potentials

Articolo

Role of rotational thermal bath excitation on the EPR transient regime: A theoretical discussion

Articolo

Rototranslational sum rules for electromagnetic hypershielding at the nuclei and the related atomic Cartesian derivatives of the optical rotatory powe

Articolo

Self-interaction and transport of solvated electrons in molten salts

Articolo

Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F-2, H2C2, H2CO, NH3, HCN, and HNC

Articolo

Solubility of KF in water by molecular dynamics using the Kirkwood integration method

Articolo

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

Articolo

Spin-dependent electrochemistry and electrochemical enantioselective recognition with chiral methylated bis(ethylenedithio)-tetrathiafulvalenes

Articolo

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

Articolo

Structure of solid t-butyl cyanide: a study by means of constant-temperature, constant-pressure, molecular dynamics simulation

Articolo

Structure of solid t‐butyl cyanide: Interpretation of experimental data by means of molecular dynamics simulation

Articolo

The influence of rare gas matrix on the electronic levels of isolated atoms

Articolo

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

Articolo

Theoretical Studies on the Benzene Molecule: Magnetic Susceptibility and Nuclear Shielding Constants

Articolo

Theoretical determination of magnetic properties of planar benzene isomers

Articolo

Theoretical determination of the magnetic properties of HCl, H_2S, PH_3, and SiH_4 molecules

Articolo

Theoretical determination of the nuclear spin-spin coupling tensors in NH_2-, NH_4+, BH_4- molecular ions.

Articolo

Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te

Articolo

Theoretical studies on the benzene molecule. II. Criticism of the ring current model.

Articolo

Theory of magnetic susceptibility in terms of atomic quantities

Articolo

Topology of magnetic-field induced electron current density in the cubane molecule

Articolo

Transient behavior of a model fluid under applied shear

Articolo

Transport coefficients from equilibrium molecular dynamics

Articolo

Two methods of computing molecular dipole and quadrupole derivatives

Articolo

Uncertainty estimation for molecular dynamics and sampling

Articolo

Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations

Articolo

VOLTA EFFECT AND LIQUID-LIKE LAYER AT ICE SURFACE

Articolo

Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments

Articolo

Viscosity of the Ice Surface Layer

Articolo

No Results Found

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