Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 12

Results: 10

Some case studies on application of ' r m2' metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1071, doi. 10.1002/jcc.23231

By:

Roy, Kunal;
Chakraborty, Pratim;
Mitra, Indrani;
Ojha, Probir Kumar;
Kar, Supratik;
Das, Rudra Narayan

Publication type:

Article

Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1035, doi. 10.1002/jcc.23230

By:

Rohrmüller, M.;
Herres‐Pawlis, S.;
Witte, M.;
Schmidt, W. G.

Publication type:

Article

Effective fragment potential method in Q-CHEM: A guide for users and developers.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1060, doi. 10.1002/jcc.23223

By:

Ghosh, Debashree;
Kosenkov, Dmytro;
Vanovschi, Vitalii;
Flick, Joanna;
Kaliman, Ilya;
Shao, Yihan;
Gilbert, Andrew T.B.;
Krylov, Anna I.;
Slipchenko, Lyudmila V.

Publication type:

Article

Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1005, doi. 10.1002/jcc.23221

By:

Ren, Yanliang;
Chi, Bo;
Melhem, Osama;
Wei, Ke;
Feng, Lingling;
Li, Yongjian;
Han, Xinya;
Li, Ding;
Zhang, Ying;
Wan, Jian;
Xu, Xin;
Yang, Minghui

Publication type:

Article

Cover Image, Volume 34, Issue 12.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 12, p. i, doi. 10.1002/jcc.23294
Publication type:: Article

Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1024, doi. 10.1002/jcc.23229

By:

de Ruiter, Anita;
Boresch, Stefan;
Oostenbrink, Chris

Publication type:

Article

NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the douglas-kroll-hess hamiltonian.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1013, doi. 10.1002/jcc.23224

By:

Yoshizawa, Terutaka;
Sakaki, Shigeyoshi

Publication type:

Article

PDECO: Parallel differential evolution for clusters optimization.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1046, doi. 10.1002/jcc.23235

By:

Chen, Zhanghui;
Jiang, Xiangwei;
Li, Jingbo;
Li, Shushen;
Wang, Linwang

Publication type:

Article

Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 987, doi. 10.1002/jcc.23204

By:

Kornobis, Karina;
Kumar, Neeraj;
Lodowski, Piotr;
Jaworska, Maria;
Piecuch, Piotr;
Lutz, Jesse J.;
Wong, Bryan M.;
Kozlowski, Pawel M.

Publication type:

Article

Inside Cover, Volume 34, Issue 12.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 12, p. iii, doi. 10.1002/jcc.23295
Publication type:: Article

Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 12

Some case studies on application of ' r<sub> m</sub><sup>2</sup>' metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data.

Bis-μ-oxo and μ-η<sup>2</sup>:η<sup>2</sup>-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.

Effective fragment potential method in Q-CHEM: A guide for users and developers.

Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory.

Cover Image, Volume 34, Issue 12.

Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies.

NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the douglas-kroll-hess hamiltonian.

PDECO: Parallel differential evolution for clusters optimization.

Electronic structure of the S<sub>1</sub> state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.

Inside Cover, Volume 34, Issue 12.