Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 14

Results: 15

The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1771, doi. 10.1002/jcc.20106

By:

Masamura, Masao

Publication type:

Article

Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Φ, Ψ) energy maps and conformers in the gas phase, ether, and water.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1699, doi. 10.1002/jcc.20092

By:

Wang, Zhi-Xiang;
Duan, Yong

Publication type:

Article

Hybridized particle swarm algorithm for adaptive structure training of multilayer feed-forward neural network: QSAR studies of bioactivity of organic compounds.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1726, doi. 10.1002/jcc.20094

By:

Shen, Qi;
Jiang, Jian-Hui;
Jiao, Chen-Xu;
Lin, Wei-Qi;
Shen, Guo-Li;
Yu, Ru-Qin

Publication type:

Article

Ab initio and DFT studies on hydrolyses of phosphorus halides.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1740, doi. 10.1002/jcc.20104

By:

Lee, Oh-Seuk;
Yang, Kiyull;
Kang, Keum Duck;
Koo, In Sun;
Kim, Chan-Kyung;
Lee, Ikchoon

Publication type:

Article

The parameterization and validation of generalized born models using the pairwise descreening approximation.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1760, doi. 10.1002/jcc.20105

By:

Michel, Julien;
Taylor, Richard D.;
Essex, Jonathan W.

Publication type:

Article

A new algorithm to handle finite nuclear mass effects in electronic calculations: The ISOTOPE program.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1736, doi. 10.1002/jcc.20093

By:

Gonçalves, Cristina P.;
Mohallem, José R.

Publication type:

Article

PM3-compatible zinc parameters optimized for metalloenzyme active sites.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1677, doi. 10.1002/jcc.20086

By:

Brothers, Edward N.;
Suarez, Dimas;
Deerfield, David W.;
Merz, Kenneth M.

Publication type:

Article

Preprocessing of rotamers for protein design calculations.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1797, doi. 10.1002/jcc.20097

By:

Shah, Premal S.;
Hom, Geoffrey K.;
Mayo, Stephen L.

Publication type:

Article

Jason Wagoner and Nathan A. Baker, "Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson-Boltzmann models," Journal of Computational Chemistry(2004) 25(13) 1623-1629.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1801, doi. 10.1002/jcc.20108

By:

Wagoner, Jason;
Baker, Nathan A.

Publication type:

Article

A dynamic lattice searching method for fast optimization of Lennard-Jones clusters.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1693, doi. 10.1002/jcc.20096

By:

Shao, Xueguang;
Cheng, Longjiu;
Cai, Wensheng

Publication type:

Article

Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1749, doi. 10.1002/jcc.20103

By:

Ytreberg, F. Marty;
Zuckerman, Daniel M.

Publication type:

Article

Component-based integration of chemistry and optimization software.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1717, doi. 10.1002/jcc.20091

By:

Kenny, Joseph P.;
Benson, Steven J.;
Alexeev, Yuri;
Sarich, Jason;
Janssen, Curtis L.;
Mcinnes, Lois Curfman;
Krishnan, Manojkumar;
Nieplocha, Jarek;
Jurrus, Elizabeth;
Fahlstrom, Carl;
Windus, Theresa L.

Publication type:

Article

Publisher's Note.

Published in:: Journal of Computational Chemistry, 2004, v. 25, n. 14, p. i, doi. 10.1002/jcc.20136
Publication type:: Article

Kinetics and equilibrium of multicomponent adsorption on chiraly templated surfaces.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1779, doi. 10.1002/jcc.20107

By:

Szabelski, Paweł;
Talbot, Julian

Publication type:

Article

Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1787, doi. 10.1002/jcc.20099

By:

Estrada, Ernesto;
Delgado, Eduardo J.;
Alderete, Joel B.;
Jaña, Gonzalo A.

Publication type:

Article