Visualitzant Articles publicats (D-Q) per matèria "Molecular dynamics"

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Basis set superposition error-counterpoise corrected potential energy surfaces: application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Relations among several nuclear and electronic density functional reactivity indexes

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

Energy partitioning for "fuzzy" atoms

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Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems

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A different approach for calculating Franck-Condon factors including anharmonicity

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

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Estimates of electronic coupling for excess electron transfer in DNA

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Variational calculation of vibrational linear and nonlinear optical properties

Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

Selected configuration interaction with truncation energy error and application to the Ne atom

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Linear response functions for a vibrational configuration interaction state