Articles publicats (D-Q)

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Photophysics of fulvene under the non-resonant stark effect: shaping the conical intersection seam

Assessment of the effect of UV and chlorination in the transformation of fragrances in aqueous samples

Predicció dels períodes de les seques

Variational calculation of static and dynamic vibrational nonlinear optical properties

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

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

Variational calculation of vibrational linear and nonlinear optical properties

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Critical analysis and extension of the Hirshfeld atoms in molecules

Two complementary molecular energy decomposition schemes: the Mayer and Ziegler-Rauk methods in comparison

A new efficient approach to the direct restricted active space self-consistent field method

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

Energy partitioning for "fuzzy" atoms

Article open access ​

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Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

Regioselectividad en fullerenos, una visión computacional

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

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

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

Panorama de la ignorancia

Article open access ​

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

Article open access ​

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The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

Linear response functions for a vibrational configuration interaction state

Negative Fukui functions: new insights based on electronegativity equalization

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?