Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 12

Results: 27

The Pauli potential from the differential virial theorem.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2117, doi. 10.1002/qua.22497

By:

Nagy, Á.

Publication type:

Article

Which atomic charges are best adapted to describe polyoxometalates?

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2155, doi. 10.1002/qua.22515

By:

Courcot, Blandine;
Bridgeman, Adam J.

Publication type:

Article

Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2172, doi. 10.1002/qua.22518

By:

Gamboa, Gabriel U.;
Vásquez‐Pérez, José M.;
Calaminici, Patrizia;
Köster, Andreas M.

Publication type:

Article

A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Sin - 1Al clusters.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2256, doi. 10.1002/qua.22534

By:

Marchal, Rémi;
Carbonnière, Philippe;
Pouchan, Claude

Publication type:

Article

Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2221, doi. 10.1002/qua.22536

By:

Nakanishi, Yasuyuki;
Matsui, Toru;
Shigeta, Yasuteru;
Kitagawa, Yasutaka;
Saito, Toru;
Kataoka, Yusuke;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Absorption spectra of recently synthesised organic dyes: A TD-DFT study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2121, doi. 10.1002/qua.22539

By:

Jacquemin, Denis;
Preat, Julien;
Perpète, Eric A.;
Adamo, Carlo

Publication type:

Article

The role of exact-exchange in the theoretical description of organic-metal interfaces.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2162, doi. 10.1002/qua.22548

By:

Sala, Fabio Della;
Fabiano, Eduardo;
Laricchia, Savio;
D'Agostino, Stefania;
Piacenza, Manuel

Publication type:

Article

Bias-exchange metadynamics applied to the study of chemical reactivity.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2299, doi. 10.1002/qua.22554

By:

Bulo, Rosa E.;
Van Schoot, Hans;
Rohr, Daniel;
Michel, Carine

Publication type:

Article

A UV/VIS spectra investigation of pH-sensitive dyes using time-dependent density functional theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2147, doi. 10.1002/qua.22558

By:

Preat, Julien;
Jacquemin, Denis;
Perpète, Eric A.

Publication type:

Article

Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2202, doi. 10.1002/qua.22561

By:

Ipatov, Andrey;
Heßelmann, Andreas;
Görling, Andreas

Publication type:

Article

Elongation cutoff technique at Kohn–Sham level of theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2130, doi. 10.1002/qua.22562

By:

Korchowiec, Jacek;
de Silva, Piotr;
Makowski, Marcin;
Gu, Feng Long;
Aoki, Yuriko

Publication type:

Article

Interaction of atoms with graphenic-type surfaces for the chemistry of the interstellar medium: New properties of H dimers on the surface.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2231, doi. 10.1002/qua.22564

By:

Teillet‐Billy, D.;
Rougeau, N.;
Ivanovskaya, V. V.;
Sidis, V.

Publication type:

Article

Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicals.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2320, doi. 10.1002/qua.22571

By:

Tognetti, Vincent;
Cortona, Pietro;
Adamo, Carlo

Publication type:

Article

Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2260, doi. 10.1002/qua.22574

By:

Demichelis, Raffaella;
Civalleri, Bartolomeo;
D'Arco, Philippe;
Dovesi, Roberto

Publication type:

Article

A DFT study on molecular junction devices with cyclic disulfide anchors: Effect of anchor oxidation on electron transport.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2290, doi. 10.1002/qua.22593

By:

Jang, Yun Hee

Publication type:

Article

Analytical energy gradients of Coulomb-attenuated time-dependent density functional methods for excited states.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2247, doi. 10.1002/qua.22599

By:

Nguyen, Kiet A.;
Day, Paul N.;
Pachter, Ruth

Publication type:

Article

The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2274, doi. 10.1002/qua.22601

By:

Mattsson, Ann E.;
Armiento, Rickard

Publication type:

Article

Semi-local density functional for the exchange-correlation energy of electrons in two dimensions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2308, doi. 10.1002/qua.22604

By:

Räsänen, E.;
Pittalis, S.;
Vilhena, J. G.;
Marques, M. A. L.

Publication type:

Article

Fukui functions for atoms and ions: Polarizability justified approach.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2315, doi. 10.1002/qua.22606

By:

Szarek, Paweł;
Komorowski, Ludwik;
Lipiński, Józef

Publication type:

Article

A restrictive condition on approximate forms of the kinetic energy functional of the pair density functional theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2283, doi. 10.1002/qua.22620

By:

Higuchi, M.;
Miyasita, M.;
Higuchi, K.

Publication type:

Article

A computational study of the absorption spectra of 1-substituted phenyl-3,5-diphenylformazans.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2140, doi. 10.1002/qua.22639

By:

Tezcan, Habi̇be;
Tokay, Nesri̇n

Publication type:

Article

Checking the validity of the vorticity expansion approximation of the current-density functional theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2286, doi. 10.1002/qua.22654

By:

Higuchi, Katsuhiko;
Miyasita, Mitiyasu;
Higuchi, Masahiko

Publication type:

Article

Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2192, doi. 10.1002/qua.22694

By:

Meyer, A.;
Perger, W. F.;
Demichelis, R.;
Civalleri, B.;
Dovesi, R.

Publication type:

Article

Impact of the ionic forms on the UV–Vis spectra 2-hydroxybenzylamine. A TD-DFT study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2179, doi. 10.1002/qua.22696

By:

Adrover, Miquel;
Frau, Juan;
Caldés, Catalina;
Vilanova, Bartolomé;
Donoso, Josefa;
Muñoz, Francisco

Publication type:

Article

Bonding patterns of [Ag2-alanine]0,± hybrid complexes and the implementation of molecular logic gates.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2237, doi. 10.1002/qua.22786

By:

Zhang, C.‐G.;
Periyasamy, G.;
Remacle, F.

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2101, doi. 10.1002/qua.22799

By:

Adamo, Carlo;
Chermette, Henry;
Loffreda, David

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2102, doi. 10.1002/qua.22800
Publication type:: Article

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 12

The Pauli potential from the differential virial theorem.

Which atomic charges are best adapted to describe polyoxometalates?

Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations.

A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Si<sub>n</sub> and Si<sub>n - 1</sub>Al clusters.

Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity.

Absorption spectra of recently synthesised organic dyes: A TD-DFT study.

The role of exact-exchange in the theoretical description of organic-metal interfaces.

Bias-exchange metadynamics applied to the study of chemical reactivity.

A UV/VIS spectra investigation of pH-sensitive dyes using time-dependent density functional theory.

Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel.

Elongation cutoff technique at Kohn–Sham level of theory.

Interaction of atoms with graphenic-type surfaces for the chemistry of the interstellar medium: New properties of H dimers on the surface.

Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicals.

Performance of 12 DFT functionals in the study of crystal systems: Al<sub>2</sub>SiO<sub>5</sub> orthosilicates and Al hydroxides as a case study.

A DFT study on molecular junction devices with cyclic disulfide anchors: Effect of anchor oxidation on electron transport.

Analytical energy gradients of Coulomb-attenuated time-dependent density functional methods for excited states.

The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond.

Semi-local density functional for the exchange-correlation energy of electrons in two dimensions.

Fukui functions for atoms and ions: Polarizability justified approach.

A restrictive condition on approximate forms of the kinetic energy functional of the pair density functional theory.

A computational study of the absorption spectra of 1-substituted phenyl-3,5-diphenylformazans.

Checking the validity of the vorticity expansion approximation of the current-density functional theory.

Magnetic interactions in Ca<sub>3</sub>Fe<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub> and Ca<sub>3</sub>Cr<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub> garnets. An ab initio all-electron quantum mechanical simulation.

Impact of the ionic forms on the UV–Vis spectra 2-hydroxybenzylamine. A TD-DFT study.

Bonding patterns of [Ag<sub>2</sub>-alanine]<sup>0,±</sup> hybrid complexes and the implementation of molecular logic gates.

Preface.

List of participants.