Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 10

Results: 16

Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster—Configuration interaction method.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1658, doi. 10.1002/jcc.20555

By:

Yongjian Li;
Jian Wan;
Xin Xu

Publication type:

Article

Origin of intrinsic 3<sub>10</sub>-helix versus strand stability in homopolypeptides and its implications for the accuracy of the Amber force field.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1648, doi. 10.1002/jcc.20616

By:

Jagielska, Anna;
Skolnick, Jeffrey

Publication type:

Article

A parallel distributed data CPHF algorithm for analytic Hessians.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1685, doi. 10.1002/jcc.20633

By:

Alexeev, Yuri;
Schmidt, Michael W.;
Windus, Theresa L.;
Gordon, Mark S.

Publication type:

Article

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1677, doi. 10.1002/jcc.20637

By:

Ying Li;
Di Wu;
Zhi-Ru Li;
Chia-Chung Sun

Publication type:

Article

Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1625, doi. 10.1002/jcc.20647

By:

Mandado, Marcos;
González-Moa, Mariacute;a J.;
Mosquera, Ricardo A.

Publication type:

Article

Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: Assessing entropic and environmental effects.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1634, doi. 10.1002/jcc.20652

By:

Faraldo-Gómez, José D.;
Roux, Benoît

Publication type:

Article

Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1617, doi. 10.1002/jcc.20654

By:

Daněˆek, Petr;
Bouř, Petr

Publication type:

Article

Protein structure prediction: Combining de novo modeling with sparse experimental data.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1668, doi. 10.1002/jcc.20657

By:

Latek, Dorota;
Ekonomiuk, Dariusz;
Kolinski, Andrzej

Publication type:

Article

Quantum mechanical charge field molecular dynamics simulation of the TiO<sup>2+</sup> ion in aqueous solution.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1704, doi. 10.1002/jcc.20659

By:

Fatmi, M. Qaiser;
Hofer, Thomas S.;
Randolf, Bernard R.;
Rode, Bernd M.

Publication type:

Article

Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1695, doi. 10.1002/jcc.20660

By:

Larin, A. V.;
Mortier, W. J.;
Vercauteren, D. P.

Publication type:

Article

Ultrafast shape recognition to search compound databases for similar molecular shapes.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1711, doi. 10.1002/jcc.20681

By:

Ballester, Pedro J.;
Richards, W. Graham

Publication type:

Article

Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1724, doi. 10.1002/jcc.20684

By:

Braga, S. F.;
Galvão, D. S.

Publication type:

Article

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1735, doi. 10.1002/jcc.20685

By:

Chidthong, Rungtiwa;
Hannongbua, Supa;
Aquino, Adelia J. A.;
Wolschann, Peter;
Lischka, Hans

Publication type:

Article

Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1750, doi. 10.1002/jcc.20686

By:

Kemeiji, Yuto;
Ishida, Toyokazu;
Fedorov, Dmitri G.;
Kitaura, Kazuo

Publication type:

Article

Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiophene.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1743, doi. 10.1002/jcc.20687

By:

Curcó, David;
Alemán, Carlos

Publication type:

Article

Molecular dynamics simulation in the grand canonical ensemble.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1763, doi. 10.1002/jcc.20689

By:

Eslami, Hossein;
Müller-Plathe, Florian

Publication type:

Article