Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 9

Results: 28

Efficiency of random search procedures along the silicon cluster series: Si.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1869, doi. 10.1002/jcc.21769

By:

Avaltroni, Fabrice;
Corminboeuf, Clemence

Publication type:

Article

Physical origins of the stability of aromatic amino acid core ring-polycyclic hydrocarbon complexes: A post-Hartree-fock and density functional study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1887, doi. 10.1002/jcc.21771

By:

Czyżnikowska, Żaneta;
Bartkowiak, Wojciech

Publication type:

Article

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1824, doi. 10.1002/jcc.21764

By:

Zhang, Igor Ying;
Wu, Jianming;
Luo, Yi;
Xu, Xin

Publication type:

Article

Role of bridging water molecules in GSK3β-inhibitor complexes: Insights from QM/MM, MD, and molecular docking studies.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1907, doi. 10.1002/jcc.21775

By:

Lu, Shao-Yong;
Jiang, Yong-Jun;
Lv, Jing;
Zou, Jian-Wei;
Wu, Tian-Xing

Publication type:

Article

How reliable are GIAO calculations of.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1993, doi. 10.1002/jcc.21786

By:

Pankratyev, Evgeniy Yu.;
Tulyabaev, Artur R.;
Khalilov, Leonard M.

Publication type:

Article

Electronic and chelation effects on the unusual C2-methylation of N-( para-substituted)phenylaziridines with lithium organocuprates.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1859, doi. 10.1002/jcc.21768

By:

Kim, Jongtaek;
Yoo, Eunjung;
Chang, Sukbok;
Lee, Yoon Sup

Publication type:

Article

Design and parameterization of a stochastic cellular automaton describing a chemical reaction.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1952, doi. 10.1002/jcc.21779

By:

Van der Weeën, Pieter;
Baetens, Jan M.;
Baets, Bernard De

Publication type:

Article

Effect of Na.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1876, doi. 10.1002/jcc.21770

By:

Rodríguez-Ropero, Francisco;
Fioroni, Marco

Publication type:

Article

Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1971, doi. 10.1002/jcc.21781

By:

Liu, Wenlan;
Settels, Volker;
Harbach, Philipp H. P.;
Dreuw, Andreas;
Fink, Reinhold F.;
Engels, Bernd

Publication type:

Article

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2012, doi. 10.1002/jcc.21792

By:

Wang, Yin-Feng;
Chen, Wei;
Yu, Guang-Tao;
Li, Zhi-Ru;
Wu, Di;
Sun, Chia-Chung

Publication type:

Article

Enantioselective organocatalytic diels-Alder reactions: A density functional theory and kinetic isotope effects study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1813, doi. 10.1002/jcc.21763

By:

Omar, Nasr Y.M.;
Rahman, Noorsaadah A.;
Zain, Sharifuddin MD

Publication type:

Article

SSC: A tool for constructing libraries for systematic screening of conformers.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2047, doi. 10.1002/jcc.21774

By:

Ling, Sanliang;
Gutowski, Maciej

Publication type:

Article

An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1846, doi. 10.1002/jcc.21767

By:

Liu, Zhiwei;
Teslja, Alexey;
Pophristic, Vojislava

Publication type:

Article

Web services as applications' integration tool: QikProp case study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1944, doi. 10.1002/jcc.21778

By:

Laoui, Abdel;
Polyakov, Valery R.

Publication type:

Article

Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene).

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2005, doi. 10.1002/jcc.21789

By:

Yu, Guangtao;
Huang, Xu-Ri;
Chen, Wei;
Sun, Chia-Chung

Publication type:

Article

Role of stereoelectronic features of imine and enamine in ( S)-proline catalyzed mannich reaction of acetaldehyde: An in silico study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1962, doi. 10.1002/jcc.21780

By:

Ajitha, Manjaly J.;
Suresh, Cherumuttathu H.

Publication type:

Article

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2031, doi. 10.1002/jcc.21773

By:

Abraham, Mark J.;
Gready, Jill E.

Publication type:

Article

A new hybrid algorithm for finding the lowest minima of potential surfaces: Approach and application to peptides.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1785, doi. 10.1002/jcc.21755

By:

Goldstein, Moshe;
Fredj, Erick;
Gerber, R. Benny

Publication type:

Article

Performance enhancements for GROMACS nonbonded interactions on BlueGene.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2041, doi. 10.1002/jcc.21766

By:

Abraham, Mark J.

Publication type:

Article

Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1929, doi. 10.1002/jcc.21777

By:

Denning, Elizabeth J.;
Priyakumar, U. Deva;
Nilsson, Lennart;
Mackerell, Alexander D.

Publication type:

Article

Exchange coupling constants using density functional theory: Long-range corrected functionals.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1998, doi. 10.1002/jcc.21788

By:

Ruiz, Eliseo

Publication type:

Article

The effect of iron and copper impurities on the wettability of sphalerite (110) surface.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2022, doi. 10.1002/jcc.21799

By:

Simpson, Darren J.;
Bredow, Thomas;
Chandra, Anand P.;
Cavallaro, Giuseppe P.;
Gerson, Andrea R.

Publication type:

Article

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1775, doi. 10.1002/jcc.21750

By:

De La Pierre, M.;
Orlando, R.;
Maschio, L.;
Doll, K.;
Ugliengo, P.;
Dovesi, R.

Publication type:

Article

Calculation of binding free energies of inhibitors to plasmepsin II.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1801, doi. 10.1002/jcc.21761

By:

Steiner, Denise;
Oostenbrink, Chris;
Diederich, François;
Zürcher, Martina;
van Gunsteren, Wilfred F.

Publication type:

Article

A computational study of the reactivities of four-membered heavy carbene systems.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1896, doi. 10.1002/jcc.21772

By:

Wu, Chi-Shiun;
Su, Ming-Der

Publication type:

Article

Multigrid solver for the reference interaction site model of molecular liquids theory.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1982, doi. 10.1002/jcc.21783

By:

Sergiievskyi, Volodymyr P.;
Hackbusch, Wolfgang;
Fedorov, Maxim V.

Publication type:

Article

Accurate quantum-chemical description of gold complexes with pyridine and its derivatives.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1839, doi. 10.1002/jcc.21765

By:

Mollenhauer, Doreen;
Flob, Johannes;
Reissig, Hans-Ulrich;
Voloshina, Elena;
Paulus, Beate

Publication type:

Article

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 1919, doi. 10.1002/jcc.21776

By:

De Jong, Djurre H.;
Schäfer, Lars V.;
De Vries, Alex H.;
Marrink, Siewert J.;
Berendsen, Herman J. C.;
Grubmüller, Helmut

Publication type:

Article