Volume 34; Issue 12

Journal of Computational Chemistry

Volume 34; Issue 12

1

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

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

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 749 KB

english, 2013

2

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

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

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 2.71 MB

english, 2013

3

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

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

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 808 KB

english, 2013

4

Some case studies on application of “ r m 2 ” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

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

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

5

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

Yoshizawa, Terutaka, Sakaki, Shigeyoshi

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 586 KB

english, 2013

6

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

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

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 484 KB

english, 2013

7

PDECO: Parallel differential evolution for clusters optimization

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

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 1.46 MB

english, 2013

8

Cover Image, Volume 34, Issue 12

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 2.43 MB

english, 2013

9

Inside Cover, Volume 34, Issue 12

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 2.78 MB

english, 2013

10

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

Rohrmüller, M., Herres-Pawlis, S., Witte, M., Schmidt, W. G.

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 975 KB

english, 2013