Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 13

Results: 15

Theoretical studies on the structure and protonation of Cu(II) complexes of a series of tripodal aliphatic tetraamines: Good correlations with the experimental data.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2371, doi. 10.1002/jcc.21530

By:

SALEHZADEH, SADEGH;
BAYAT, MEHDI

Publication type:

Article

Parallel Fock matrix construction with distributed shared memory model for the FMO-MO method.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2381, doi. 10.1002/jcc.21531

By:

UMEDA, HIROAKI;
INADOMI, YUICHI;
WATANABE, TOSHIO;
YAGI, TORU;
ISHIMOTO, TAKAYOSHI;
IKEGAMI, TSUTOMU;
TADANO, HIROTO;
SAKURAI, TETSUYA;
NAGASHIMA, UMPEI

Publication type:

Article

Symmetry measures of the electron density.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2389, doi. 10.1002/jcc.21532

By:

CASANOVA, DAVID;
ALEMANY, PERE;
ALVAREZ, SANTIAGO

Publication type:

Article

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2405, doi. 10.1002/jcc.21533

By:

RAHALKAR, ANUJA P.;
KATOUDA, MICHIO;
GADRE, SHRIDHAR R.;
NAGASE, SHIGERU

Publication type:

Article

Using one-step perturbation to predict the effect of changing force-field parameters on the simulated folding equilibrium of a β-peptide in solution.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2419, doi. 10.1002/jcc.21534

By:

ZHIXIONG LIN;
HAIYAN LIU;
VAN GUNSTEREN, WILFRED F.

Publication type:

Article

Solving the low dimensional Smoluchowski equation with a singular value basis set.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2428, doi. 10.1002/jcc.21535

By:

SCOTT, GREGORY;
GRUEBELE, MARTIN

Publication type:

Article

Force field parameters for the simulation of modified histone tails.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2434, doi. 10.1002/jcc.21536

By:

GRAUFFEL, CÉDRIC;
STOTE, ROLAND H.;
DEJAEGERE, ANNICK

Publication type:

Article

Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2452, doi. 10.1002/jcc.21537

By:

CARBÓ-DORCA, R.;
BESALÚ, E.

Publication type:

Article

Molecular docking studies of selected tricyclic and quinone derivatives on trypanothione reductase of Leishmania infantum.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2463, doi. 10.1002/jcc.21538

By:

VENKATESAN, SANTHOSH KANNAN;
SHUKLA, ANIL KUMAR;
DUBEY, VIKASH KUMAR

Publication type:

Article

A comment to the nudged elastic band method.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2526, doi. 10.1002/jcc.21540

By:

QUAPP, WOLFGANG;
BOFILL, JOSEP MARIA

Publication type:

Article

Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2510, doi. 10.1002/jcc.21539

By:

AGUILAR-MOGAS, ANTONI;
GIMÉNEZ, XAVIER;
BOFILL, JOSEP MARIA

Publication type:

Article

Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd<sub>4</sub> clusters: A density functional study.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2476, doi. 10.1002/jcc.21541

By:

KALITA, BULUMONI;
DEKA, RAMESH C.

Publication type:

Article

Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2483, doi. 10.1002/jcc.21542

By:

KIYULL YANG;
YOUNG HEE PARK;
SOO GYEONG CHO;
HAI WHANG LEE;
CHAN KYUNG KIM;
HYUN-JOO KOO

Publication type:

Article

Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2493, doi. 10.1002/jcc.21543

By:

GONZÁLEZ-NAVARRETE, P.;
GRACIA, L.;
CALATAYUD, M.;
ANDRÉS, J.

Publication type:

Article

Improvements of network approach for analysis of the folding free-energy surface of peptides and proteins.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2502, doi. 10.1002/jcc.21544

By:

XUEWEI JIANG;
CHANGJUN CHEN;
YI XIAO

Publication type:

Article