A dual-level state-specific time-dependent density-functional theory.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1187, doi. 10.1002/jcc.20871
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 8
Results: 15
1
2
Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1198, doi. 10.1002/jcc.20875
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- Article
3
Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1208, doi. 10.1002/jcc.20880
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- Publication type:
- Article
4
Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution: Ability of the solvent molecules to fill the cavity of the macrocycle.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1233, doi. 10.1002/jcc.20882
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- Publication type:
- Article
5
Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N′-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1222, doi. 10.1002/jcc.20883
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- Publication type:
- Article
6
Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1242, doi. 10.1002/jcc.20884
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- Publication type:
- Article
7
Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1268, doi. 10.1002/jcc.20885
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- Publication type:
- Article
8
Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1277, doi. 10.1002/jcc.20886
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- Publication type:
- Article
9
Computational studies on the dimers and the thermal dimerization of norbornadiene.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1250, doi. 10.1002/jcc.20887
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- Publication type:
- Article
10
Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1259, doi. 10.1002/jcc.20888
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- Publication type:
- Article
11
Atoms-in-molecules analysis for planewave DFT calculations—A numerical approach on a successively interpolated charge density grid.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1306, doi. 10.1002/jcc.20889
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- Article
12
Use of statistical measures for analyzing RNA secondary structures.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1292, doi. 10.1002/jcc.20891
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- Publication type:
- Article
13
Assessment of programs for ligand binding affinity prediction.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1316, doi. 10.1002/jcc.20893
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- Publication type:
- Article
14
Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1344, doi. 10.1002/jcc.20898
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- Publication type:
- Article
15
Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 8, p. 1332, doi. 10.1002/jcc.20892
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- Publication type:
- Article