Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 21

Results: 6

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1748, doi. 10.1002/jcc.23009

By:

Tabookht, Zahra;
López, Xavier;
de Graaf, Coen;
Guihéry, Nathalie;
Suaud, Nicolas;
Benamor, Nadia

Publication type:

Article

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1730, doi. 10.1002/jcc.23004

By:

Antony, Jens;
Grimme, Stefan

Publication type:

Article

Metabolic-intermediate complex formation with cytochrome P450: Theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1740, doi. 10.1002/jcc.23008

By:

Taxak, Nikhil;
Desai, Prashant V.;
Patel, Bhargav;
Mohutsky, Michael;
Klimkowski, Valentine J.;
Gombar, Vijay;
Bharatam, Prasad V.

Publication type:

Article

Computational investigations on covalent dimerization/oligomerization of polyacenes: Is it relevant to soot formation?

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1762, doi. 10.1002/jcc.23014

By:

Koley, D.;
Arunan, E.;
Ramakrishnan, S.

Publication type:

Article

Multi-zinc-expanded graphene patches: Tetraradical versus diradical character.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1773, doi. 10.1002/jcc.23018

By:

Yang, Hongfang;
Song, Qisheng;
Song, Xinyu;
Bu, Yuxiang

Publication type:

Article

Spinor product computations for protein conformations.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1717, doi. 10.1002/jcc.23002

By:

Chys, Pieter;
Chacón, Pablo

Publication type:

Article

Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 21

Rationalization of the behavior of M<sub>2</sub>(CH<sub>3</sub>CS<sub>2</sub>)<sub>4</sub>I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory.

Metabolic-intermediate complex formation with cytochrome P450: Theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate.

Computational investigations on covalent dimerization/oligomerization of polyacenes: Is it relevant to soot formation?

Multi-zinc-expanded graphene patches: Tetraradical versus diradical character.

Spinor product computations for protein conformations.