Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 29

Results: 11

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2303, doi. 10.1002/jcc.23062

By:

Vener, M. V.;
Egorova, A. N.;
Churakov, A. V.;
Tsirelson, V. G.

Publication type:

Article

Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2340, doi. 10.1002/jcc.23081

By:

Mishra, Sushil Kumar;
Sund, Johan;
Åqvist, Johan;
Koča, Jaroslav

Publication type:

Article

Inside Cover, Volume 33, Issue 29.

Published in:: Journal of Computational Chemistry, 2012, v. 33, n. 29, p. iii, doi. 10.1002/jcc.23148
Publication type:: Article

Binding energies of five molecular pincers calculated by explicit and implicit solvent models.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2310, doi. 10.1002/jcc.23063

By:

Kessler, Jiří;
Jakubek, Milan;
Dolenský, Bohumil;
Bouř, Petr

Publication type:

Article

Cover Image, Volume 33, Issue 29.

Published in:: Journal of Computational Chemistry, 2012, v. 33, n. 29, p. i, doi. 10.1002/jcc.23147
Publication type:: Article

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2292, doi. 10.1002/jcc.23061

By:

Paschoal, Diego;
Marcial, Bruna L.;
Lopes, Juliana Fedoce;
De Almeida, Wagner B.;
Dos Santos, Hélio F.

Publication type:

Article

DataPipeline: Automated importing and fitting of large amounts of biophysical data.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2357, doi. 10.1002/jcc.23066

By:

Farrell, Damien;
Nielsen, Jens Erik

Publication type:

Article

Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]+/0/− (E = 14 group element) diatomics employing DFT and ab initio methods.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2318, doi. 10.1002/jcc.23065

By:

Tsipis, Athanassios C.;
Gkarmpounis, Dimitrios N.

Publication type:

Article

RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2285, doi. 10.1002/jcc.23058

By:

Gereben, Orsolya;
Pusztai, László

Publication type:

Article

Quantum monte carlo study of the retinal minimal model C5H6NH2+.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2332, doi. 10.1002/jcc.23071

By:

Coccia, Emanuele;
Guidoni, Leonardo

Publication type:

Article

GPU-accelerated computation of electron transfer.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2351, doi. 10.1002/jcc.23082

By:

Höfinger, Siegfried;
Acocella, Angela;
Pop, Sergiu C.;
Narumi, Tetsu;
Yasuoka, Kenji;
Beu, Titus;
Zerbetto, Francesco

Publication type:

Article

Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 29

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions.

Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models.

Inside Cover, Volume 33, Issue 29.

Binding energies of five molecular pincers calculated by explicit and implicit solvent models.

Cover Image, Volume 33, Issue 29.

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

DataPipeline: Automated importing and fitting of large amounts of biophysical data.

Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]<sup>+/0/−</sup> (E = 14 group element) diatomics employing DFT and ab initio methods.

RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity.

Quantum monte carlo study of the retinal minimal model C<sub>5</sub>H<sub>6</sub>NH<sub>2</sub><sup>+</sup>.

GPU-accelerated computation of electron transfer.