Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 2

Results: 10

The photoisomerization of 11- cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 109, doi. 10.1002/jcc.23463

By:

Zhou, Panwang;
Liu, Jianyong;
Han, Keli;
He, Guozhong

Publication type:

Article

An extensible interface for QM/MM molecular dynamics simulations with AMBER.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 95, doi. 10.1002/jcc.23444

By:

Götz, Andreas W.;
Clark, Matthew A.;
Walker, Ross C.

Publication type:

Article

Study of Cl−(H2O) n ( n = 1-4) using basin-hopping method coupled with density functional theory.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 159, doi. 10.1002/jcc.23477

By:

Jiang, Shuai;
Liu, Yi‐Rong;
Huang, Teng;
Wen, Hui;
Xu, Kang‐Ming;
Zhao, Wei‐Xiong;
Zhang, Wei‐Jun;
Huang, Wei

Publication type:

Article

Hamiltonian replica-exchange simulations with adaptive biasing of peptide backbone and side chain dihedral angles.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 150, doi. 10.1002/jcc.23476

By:

Ostermeir, Katja;
Zacharias, Martin

Publication type:

Article

Cover Image, Volume 35, Issue 2.

Published in:: Journal of Computational Chemistry, 2014, v. 35, n. 2, p. iii, doi. 10.1002/jcc.23511
Publication type:: Article

A new size extensive multireference perturbation theory.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 121, doi. 10.1002/jcc.23471

By:

Chen, Feiwu;
Fan, Zhihui

Publication type:

Article

Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 130, doi. 10.1002/jcc.23475

By:

Cailliez, Fabien;
Bourasseau, Arnaud;
Pernot, Pascal

Publication type:

Article

Multiscale simulation of pollution gases adsorption in porous organic cage CC3.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 174, doi. 10.1002/jcc.23486

By:

Li, Wenliang;
Zhang, Jingping

Publication type:

Article

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 166, doi. 10.1002/jcc.23481

By:

Maeda, Satoshi;
Taketsugu, Tetsuya;
Morokuma, Keiji

Publication type:

Article

Cover Image, Volume 35, Issue 2.

Published in:: Journal of Computational Chemistry, 2014, v. 35, n. 2, p. i, doi. 10.1002/jcc.23511
Publication type:: Article