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Density functional study of electronic,bonding, and vibrational properties of Ca (NH<sub>2</sub>BH<sub>3</sub>)<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 987, doi. 10.1002/jcc.22929
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- Article
Computation of the binding affinities of catechol- O-methyltransferase inhibitors: Multisubstate relative free energy calculations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 970, doi. 10.1002/jcc.22926
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- Article
Quantum molecular mechanics-a noniterative procedure for the fast Ab Initio calculation of closed shell systems.
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- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 958, doi. 10.1002/jcc.22921
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- Article
Core-shell potential-derived point charges.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 950, doi. 10.1002/jcc.22920
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- Article
Influence of the solvent representation on vibrational entropy calculations: Generalized born versus distance-dependent dielectric model.
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- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 1004, doi. 10.1002/jcc.22933
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- Article
Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse-grained models.
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- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 937, doi. 10.1002/jcc.22915
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- Article
Fourier transform general formula for systematic potentials.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 924, doi. 10.1002/jcc.22913
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- Article
Liquid properties of dimethyl ether from molecular dynamics simulations using Ab Initio force fields.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 998, doi. 10.1002/jcc.22930
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- Article
Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 9, p. 917, doi. 10.1002/jcc.22912
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- Article