Found: 12
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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
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- Article
A tessellationless integration grid for the polarizable continuum model reaction field.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1532, doi. 10.1002/jcc.20076
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- 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
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- Article
A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1474, doi. 10.1002/jcc.20071
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- 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.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1515, doi. 10.1002/jcc.20075
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- Article
Retardation of setting of plaster of Paris by organic acids: Understanding the mechanism through molecular modeling.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1438, doi. 10.1002/jcc.20070
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- Article
Hydrogen bonding and solvatochromatic shift of the lowest <sup>1</sup>(n, π*) excitation of s-tetrazine in its hydrated clusters and dilute solutions.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1487, doi. 10.1002/jcc.20074
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- Article
Accurate description of van der Waals complexes by density functional theory including empirical corrections.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1463, doi. 10.1002/jcc.20078
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- 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.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1522, doi. 10.1002/jcc.20073
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- 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.
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- Journal of Computational Chemistry, 2004, v. 25, n. 12, p. 1495, doi. 10.1002/jcc.20066
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- 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
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- 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
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- Article