Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 12

Results: 12

Hydrogen bonding and solvatochromatic shift of the lowest <sup>1</sup>(n, π*) excitation of s-tetrazine in its hydrated clusters and dilute solutions.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1487, doi. 10.1002/jcc.20074

By:

Xie, Daiqian;
Zeng, Jun

Publication type:

Article

CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1504, doi. 10.1002/jcc.20077

By:

Patel, Sandeep;
Mackerell, Alexander D.;
Brooks, Charles L.

Publication type:

Article

Are the solvent effects critical in the modeling of polyoxoanions?

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1542, doi. 10.1002/jcc.20083

By:

López, Xavier;
Fernández, Jorge A.;
Romo, Susanna;
Paul, Jean François;
Kazansky, Leonid;
Poblet, Josep M.

Publication type:

Article

Accurate description of van der Waals complexes by density functional theory including empirical corrections.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1463, doi. 10.1002/jcc.20078

By:

Grimme, Stefan

Publication type:

Article

Application of ab initio theory to QSAR study of 1,4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1495, doi. 10.1002/jcc.20066

By:

Hemmateenejad, Bahram;
Safarpour, Mohammad A.;
Miri, Ramin;
Taghavi, Fariba

Publication type:

Article

A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1474, doi. 10.1002/jcc.20071

By:

Heinz, Tim N.;
Hünenberger, Philippe H.

Publication type:

Article

A fourth-order accurate, Numerov-type, three-point finite-difference discretization of electrochemical reaction-diffusion equations on nonuniform (exponentially expanding) spatial grids in one-dimensional space geometry.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1515, doi. 10.1002/jcc.20075

By:

Bieniasz, Lesław K.

Publication type:

Article

Retardation of setting of plaster of Paris by organic acids: Understanding the mechanism through molecular modeling.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1438, doi. 10.1002/jcc.20070

By:

Hill, Jörg-Rüdiger;
Plank, Johann

Publication type:

Article

Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1522, doi. 10.1002/jcc.20073

By:

Hudáky, Ilona;
Hudáky, Péter;
Perczel, András

Publication type:

Article

Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1449, doi. 10.1002/jcc.20072

By:

Li, Hui;
Jensen, Jan H.

Publication type:

Article

A tessellationless integration grid for the polarizable continuum model reaction field.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1532, doi. 10.1002/jcc.20076

By:

Pomelli, Christian Silvio

Publication type:

Article

Fully quantum mechanical energy optimization for protein-ligand structure.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1431, doi. 10.1002/jcc.20069

By:

Xiang, Yun;
Zhang, Da W.;
Zhang, John Z. H.

Publication type:

Article