Volume 32; Issue 2

Journal of Computational Chemistry

Volume 32; Issue 2

1

A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations

Samuel Genheden, Ulf Ryde

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 797 KB

english, 2011

2

Computing ensembles of transitions from stable states: Dynamic importance sampling

Juan R. Perilla, Oliver Beckstein, Elizabeth J. Denning, Thomas B. Woolf

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 2.19 MB

english, 2011

3

The flexible alignment of molecular structures using simulated annealing with weighted Lagrangian multipliers

John W. Raymond, Daniel D. Holsworth, Mehran Jalaie

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 387 KB

english, 2011

4

Bridging gold: B-Au-B three-center-two-electron bonds in electron-deficient B2Aun−/0 (n = 1, 3, 5) and mixed analogues

Wen-Zhi Yao, Da-Zhi Li, Si-Dian Li

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

5

A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanics

Kathy L. Phillips, Stanley I. Sandler, Pei C. Chiu

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 202 KB

english, 2011

6

Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm

Blandine Courcot, Adam J. Bridgeman

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 204 KB

english, 2011

7

New procedure to evaluate aromaticity at the density functional theory, Hartree–Fock, and post-self-consistent field levels

Peng Bao, Zhong-Heng Yu

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 274 KB

english, 2011

8

Geometrically associative yet electronically dissociative character in the transition state of enzymatic reversible phosphorylation

Suyong Re, Takashi Imai, Jaewoon Jung, Seiichiro Ten-No, Yuji Sugita

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 2.79 MB

english, 2011

9

Supersecondary structure prediction using Chou's pseudo amino acid composition

Dongsheng Zou, Zhongshi He, Jingyuan He, Yuxian Xia

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 106 KB

english, 2011

10

Reply to the comment on “A stationary-wave model of enzyme catalysis”

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 45 KB

english, 2011

11

Comment on “A stationary-wave model of enzyme catalysis” by Carlo Canepa

Richard Lonsdale, Jeremy N. Harvey, Frederick R. Manby, Adrian J. Mulholland

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 46 KB

english, 2011

12

A fast and accurate algorithm for QTAIM integration in solids

A. Otero-de-la-Roza, Víctor Luaña

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 491 KB

english, 2011

13

Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles

Daniel Tunega, Ali Zaoui

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 932 KB

english, 2011

14

Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work

Carmen J. Calzado, A. Monari, S. Evangelisti

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 249 KB

english, 2011

15

Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

Uttam Sinha Mahapatra, Sudip Chattopadhyay, Rajat K. Chaudhuri

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 380 KB

english, 2011

16

An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE method

Shu-Ling Chen, Dong-Xia Zhao, Zhong-Zhi Yang

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 809 KB

english, 2011

17

Characterizing amyloid-beta protein misfolding from molecular dynamics simulations with explicit water

Chewook Lee, Sihyun Ham

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 403 KB

english, 2011

18

Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixture

Lukáš Bučinský, Stanislav Biskupič, Michal Ilčin, Vladimír Lukeš, Viliam Laurinc

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 333 KB

english, 2011

19

Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

J. Oscar C. Eduard LluÍs Juvencio Miquel Jiménez-Halla, Matito, Blancafort, Robles, Solà

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 274 KB

english, 2011

20

Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2O2, N2N2 and O2N2

Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez, Ramón Hernández-Lamoneda

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 238 KB

english, 2011

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