Volume 32; Issue 15

Journal of Computational Chemistry

Volume 32; Issue 15

1

Modeling the interactions between polyoxometalates and their environment

Blandine Courcot, Adam J. Bridgeman

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 438 KB

english, 2011

2

Zinc–Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies

Safwat Abdel-Azeim, Xin Li, Lung Wa Chung, Keiji Morokuma

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.42 MB

english, 2011

3

The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation

Hanna Kjær, Stephan P. A. Sauer, Jacob Kongsted

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 160 KB

english, 2011

4

Accurate prediction of the enthalpies of formation for xanthophylls

Jenn-Huei Lii, Fu-Xing Liao, Ching-Han Hu

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

5

Fast and accurate computation schemes for evaluating vibrational entropy of proteins

Beisi Xu, Hujun Shen, Xiao Zhu, Guohui Li

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 127 KB

english, 2011

6

In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenase

Alexios Grigoropoulos, Robert K. Szilagyi

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

7

New insights in quantum chemical topology studies using numerical grid-based analyses

David Kozlowski, Julien Pilmé

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 326 KB

english, 2011

8

Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent

Shuo Chai, Shu-Hao Wen, Jin-Dou Huang, Ke-Li Han

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 576 KB

english, 2011

9

LigDockCSA: Protein–ligand docking using conformational space annealing

Woong-Hee Shin, Lim Heo, Juyong Lee, Junsu Ko, Chaok Seok, Jooyoung Lee

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 426 KB

english, 2011

10

Using Huffman coding method to visualize and analyze DNA sequences

Zhao-Hui Qi, Ling Li, Xiao-Qin Qi

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 559 KB

english, 2011

11

QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses

Jie Xu, Lei Wang, Luoxin Wang, Xiaolin Shen, Weilin Xu

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 716 KB

english, 2011

12

Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations

Thomas Steinbrecher, InSuk Joung, David A. Case

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 333 KB

english, 2011

13

Interactions between free radicals and a graphene fragment: Physical versus chemical bonding, charge transfer, and deformation

Fengting T. Wang, Lei Chen, Chuanjin J. Tian, Yan Meng, Zhigang G. Wang, Ruiqin Q. Zhang, Mingxing X. Jin, Ping Zhang, Dajun J. Ding

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 455 KB

english, 2011

14

A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

Jong-Won Song, Daoling Peng, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

15

A theoretical study of CO adsorption on gold by Hückel theory and density functional theory calculations

Keju Sun, Masanori Kohyama, Shingo Tanaka, Seiji Takeda

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

16

A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank

Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden, Lee G. Pedersen

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 437 KB

english, 2011

17

DynamO: a free (N) general event-driven molecular dynamics simulator

M. N. Bannerman, R. Sargant, L. Lue

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 227 KB

english, 2011

18

Interplay between halogen bond and lithium bond in MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond

Qingzhong Li, Ran Li, Zhenbo Liu, Wenzuo Li, Jianbo Cheng

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 121 KB

english, 2011

19

An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies

Jon Baker, Krzysztof Wolinski

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.18 MB

english, 2011

20

Theoretical insights on the electron doping and Curie temperature in La-doped Sr2CrWO6

Jing Wang, Jian Meng, Zhijian Wu

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.12 MB

english, 2011

21

Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: A proton conducting electrolytic component in fuel cells

Anurag Prakash Sunda, Arun Venkatnathan

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 4.09 MB

english, 2011