Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 6

Results: 20

Theoretical study on phosphorescence efficiency and color tuning from orange to blue-green of Ir(III) complexes based on substituted 2-phenylimidazo[1,2-a]pyridine ligand.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1033, doi. 10.1002/jcc.21682

By:

Li, Xiao-Na;
Wu, Zhi-Jian;
Li, Xi-Yan;
Zhang, Hong-Jie;
Liu, Xiao-Juan

Publication type:

Article

Inter- and intramolecular dispersion interactions.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1117, doi. 10.1002/jcc.21693

By:

Swart, Marcel;
Solà, Miquel;
Bickelhaupt, F. Matthias

Publication type:

Article

A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 998, doi. 10.1002/jcc.21675

By:

Hansen, Halvor S.;
Hünenberger, Philippe H.

Publication type:

Article

Computational study on the reactions of H.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1065, doi. 10.1002/jcc.21686

By:

Huang, Wen-Fei;
Raghunath, P.;
Lin, M. C.

Publication type:

Article

Electronic structure and relative stability of 1:1 Cu-O.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1144, doi. 10.1002/jcc.21697

By:

Zapata-Rivera, Jhon;
Caballol, Rosa;
Calzado, Carmen J.

Publication type:

Article

Mechanism of methylacetylene bisselenation catalyzed by palladium complex from density functional study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1170, doi. 10.1002/jcc.21700

By:

Wang, Meiyan;
Cheng, Lin;
Wang, Jinping;
Wu, Zhijian

Publication type:

Article

Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1195, doi. 10.1002/jcc.21692

By:

van Wüllen, Christoph

Publication type:

Article

Energy partitioning scheme based on self-consistent method for subsystems: Populational space approach.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1054, doi. 10.1002/jcc.21685

By:

De Silva, Piotr;
Korchowiec, Jacek

Publication type:

Article

Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1202, doi. 10.1002/jcc.21696

By:

Collignon, Barbara;
Schulz, Roland;
Smith, Jeremy C.;
Baudry, Jerome

Publication type:

Article

The temperature intervals with global exchange of replicas empirical accelerated sampling method: Parameter sensitivity and extension to a complex molecular system.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1091, doi. 10.1002/jcc.21689

By:

Li, Xianfeng;
Latour, Robert A.

Publication type:

Article

Protein inherent structures by different minimization strategies.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1113, doi. 10.1002/jcc.21691

By:

Rao, Francesco

Publication type:

Article

Theoretical study on the kinetics of OH radical reactions with CH.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 987, doi. 10.1002/jcc.21684

By:

Luo, Jie;
Jia, Xiujuan;
Gao, Yang;
Song, Guicai;
Yu, Yanbo;
Wang, Rongshun;
Pan, Xiumei

Publication type:

Article

Extending fragment-based free energy calculations with library monte carlo simulation: Annealing in interaction space.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1135, doi. 10.1002/jcc.21695

By:

Lettieri, Steven;
Mamonov, Artem B.;
Zuckerman, Daniel M.

Publication type:

Article

Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1183, doi. 10.1002/jcc.21688

By:

Seeber, Michele;
Felline, Angelo;
Raimondi, Francesco;
Muff, Stefanie;
Friedman, Ran;
Rao, Francesco;
Caflisch, Amedeo;
Fanelli, Francesca

Publication type:

Article

Internucleotide J-couplings and chemical shifts of the NH···N hydrogen-bonds in the radiation-damaged guanine-cytosine base pairs.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1159, doi. 10.1002/jcc.21699

By:

Li, Huifang;
Zhang, Laibin;
Han, Li;
Sun, Wenming;
Bu, Yuxiang

Publication type:

Article

Adsorption and dissociation of NH.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1101, doi. 10.1002/jcc.21690

By:

Chang, Jee-Gong;
Chen, Hsin-Tsung;
Ju, Shin-Pon;
Chang, Ching-Sheng;
Weng, Meng-Hsiung

Publication type:

Article

Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1043, doi. 10.1002/jcc.21683

By:

Vorontsov, Ivan I.;
Miyashita, Osamu

Publication type:

Article

Three-dimensional visualization of the first hyperpolarizability tensor.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1128, doi. 10.1002/jcc.21694

By:

Tuer, Adam;
Krouglov, Serguei;
Cisek, Richard;
Tokarz, Danielle;
Barzda, Virginijus

Publication type:

Article

Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1082, doi. 10.1002/jcc.21687

By:

König, Gerhard;
Boresch, Stefan

Publication type:

Article

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1178, doi. 10.1002/jcc.21698

By:

De La Lande, Aurelien;
Salahub, Dennis R.;
Maddaluno, Jacques;
Scemama, Anthony;
Pilme, Julien;
Parisel, Olivier;
Gerard, Helene;
Caffarel, Michel;
Piquemal, Jean-Philip

Publication type:

Article