The valence and Rydberg excited states of CH<sub>2</sub>: A theoretical exploration.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2498, doi. 10.1002/jcc.23075
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 31
Results: 10
1
2
A reliable and efficient first principles-based method for predicting p K<sub>a</sub> values. 4. organic bases.
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- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2469, doi. 10.1002/jcc.23068
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- Publication type:
- Article
3
Relationship between dye-iodine binding and cell voltage in dye-sensitized solar cells: A quantum-mechanical look.
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- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2492, doi. 10.1002/jcc.23070
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- Article
4
Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2451, doi. 10.1002/jcc.23067
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- Article
5
Inside Cover, Volume 33, Issue 31.
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- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. iii, doi. 10.1002/jcc.23172
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- Article
6
Comprehensive method based on model free method and IKP method for evaluating kinetic parameters of solid state reactions.
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- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2516, doi. 10.1002/jcc.23091
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- Article
7
Cover Image, Volume 33, Issue 31.
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- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. i, doi. 10.1002/jcc.23171
- Publication type:
- Article
8
C library for topological study of the electronic charge density.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2526, doi. 10.1002/jcc.23083
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- Article
9
Modeling loop backbone flexibility in receptor-ligand docking simulations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2504, doi. 10.1002/jcc.23087
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- Publication type:
- Article
10
Efficient sampling of protein conformational space using fast loop building and batch minimization on highly parallel computers.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 31, p. 2483, doi. 10.1002/jcc.23069
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- Publication type:
- Article