Listar por tema "Molecules"

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Artículo open access ​

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How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

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

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

One- and two-center energy components in the atoms in molecules theory

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

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

Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

One- and two-center physical space partitioning of the energy in the density functional theory

Artículo open access ​

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Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

Ramon Carbó-Dorca: "Per resoldre els problemes bàsics de la ciència, amb un paper i un llapis n'hi ha prou"