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Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 18

Results: 6

1

Placevent: An algorithm for prediction of explicit solvent atom distribution-Application to HIV-1 protease and F-ATP synthase.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1536, doi. 10.1002/jcc.22984

By:

Sindhikara, Daniel J.;
Yoshida, Norio;
Hirata, Fumio

Publication type:

Article

2

GPU accelerated numerical simulations of viscoelastic phase separation model.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1564, doi. 10.1002/jcc.22990

By:

Yang, Keda;
Su, Jiaye;
Guo, Hongxia

Publication type:

Article

3

ERKALE-A flexible program package for X-ray properties of atoms and molecules.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1572, doi. 10.1002/jcc.22987

By:

Lehtola, Jussi;
Hakala, Mikko;
Sakko, Arto;
Hämäläinen, Keijo

Publication type:

Article

4

Expanding molecular modeling and design tools to non-natural sidechains.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1525, doi. 10.1002/jcc.22982

By:

Gfeller, David;
Michielin, Olivier;
Zoete, Vincent

Publication type:

Article

5

Comparison of the electronic structure of different perylene-based dye-aggregates.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1544, doi. 10.1002/jcc.22986

By:

Settels, Volker;
Liu, Wenlan;
Pflaum, Jens;
Fink, Reinhold F.;
Engels, Bernd

Publication type:

Article

6

First-principles calculations on thermodynamic properties of BaTiO<sub>3</sub> rhombohedral phase.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1554, doi. 10.1002/jcc.22988

By:

Bandura, Andrei V.;
Evarestov, Robert A.

Publication type:

Article