Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 16

Results: 15

Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2915, doi. 10.1002/jcc.21587

By:

Kang, Young Kee;
Byun, Byung Jin

Publication type:

Article

Identifying and reducing error in cluster-expansion approximations of protein energies.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2900, doi. 10.1002/jcc.21585

By:

Hahn, Seungsoo;
Ashenberg, Orr;
Grigoryan, Gevorg;
Keating, Amy E.

Publication type:

Article

Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2836, doi. 10.1002/jcc.21575

By:

Garbounis, Dimitrios N.;
Tsipis, Athanassios C.;
Tsipis, Constantinos A.

Publication type:

Article

TmoleX-A graphical user interface for TURBOMOLE.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2967, doi. 10.1002/jcc.21576

By:

Steffen, Claudia;
Thomas, Klaus;
Huniar, Uwe;
Hellweg, Arnim;
Rubner, Oliver;
Schroer, Alexander

Publication type:

Article

Coriolis coupling and nonadiabaticity in chemical reaction dynamics.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2827, doi. 10.1002/jcc.21577

By:

Wu, Emilia L.

Publication type:

Article

Time-dependent density functional theory study on excited-state dihydrogen bonding O&bond;H···H&bond;Ge of the dihydrogen-bonded phenol-triethylgermanium complex.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2853, doi. 10.1002/jcc.21579

By:

Wei, Ning-Ning;
Hao, Ce;
Xiu, Zhilong;
Chen, Jingwen;
Qiu, Jieshan

Publication type:

Article

Protegrin-1 orientation and physicochemical properties in membrane bilayers studied by potential of mean force calculations.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2859, doi. 10.1002/jcc.21580

By:

Rui, Huan;
Im, Wonpil

Publication type:

Article

vmdICE: A plug-in for rapid evaluation of molecular dynamics simulations using VMD.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2868, doi. 10.1002/jcc.21581

By:

Knapp, Bernhard;
Lederer, Nadja;
Omasits, Ulrich;
Schreiner, Wolfgang

Publication type:

Article

Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2874, doi. 10.1002/jcc.21582

By:

Mohan, Neetha;
Vijayalakshmi, Kunduchi P.;
Koga, Nobuaki;
Suresh, Cherumuttathu H.

Publication type:

Article

Structural stability and phase transition in OsC and RuC.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2883, doi. 10.1002/jcc.21583

By:

Zhao, Erjun;
Wang, Jinping;
Wu, Zhijian

Publication type:

Article

A generalized higher order kernel energy approximation method.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2889, doi. 10.1002/jcc.21584

By:

Weiss, Stewart N.;
Huang, Lulu;
Massa, Lou

Publication type:

Article

Proton transfer in phenol-amine complexes: Phenol electronic effects on free energy profile in solution.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2924, doi. 10.1002/jcc.21588

By:

Aono, Shinji;
Kato, Shigeki

Publication type:

Article

Less is more when simulating unsulfated glycosaminoglycan 3D-structure: Comparison of GLYCAM06/TIP3P, PM3-CARB1/TIP3P, and SCC-DFTB-D/TIP3P predictions with experiment.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2932, doi. 10.1002/jcc.21589

By:

Sattelle, Benedict M.;
Almond, Andrew

Publication type:

Article

What is the minimum number of water molecules required to dissolve a potassium chloride molecule?

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2948, doi. 10.1002/jcc.21590

By:

Sen, Anik;
Ganguly, Bishwajit

Publication type:

Article

QM/MM method for metal-organic interfaces.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2955, doi. 10.1002/jcc.21591

By:

Sushko, Maria L.;
Sushko, Peter V.;
Abarenkov, Igor V.;
Shluger, Alexander L.

Publication type:

Article