Alder-ene reaction: Aromaticity and activation-strain analysis.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 509, doi. 10.1002/jcc.22877
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 5
Results: 13
1
2
Thermodynamics and kinetics of large-time-step molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 475, doi. 10.1002/jcc.21990
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- Publication type:
- Article
3
Virtual screening for compounds that mimic protein-protein interface epitopes.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 573, doi. 10.1002/jcc.22894
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- Publication type:
- Article
4
Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 527, doi. 10.1002/jcc.22887
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- Publication type:
- Article
5
Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589].
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 593, doi. 10.1002/jcc.22916
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- Publication type:
- Article
6
Identifying clusters as low-lying mimina-efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 502, doi. 10.1002/jcc.22882
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- Publication type:
- Article
7
In Silico screening for agonists and blockers of the β<sub>2</sub> adrenergic receptor: Implications of inactive and activated state structures.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 561, doi. 10.1002/jcc.22893
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- Publication type:
- Article
8
A reliable and efficient first principles-based method for predicting p K<sub>a</sub> values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and p K<sub>a</sub> values predicted more accurately?
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 517, doi. 10.1002/jcc.22886
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- Publication type:
- Article
9
Interaction and protection mechanism between li@C<sub>60</sub> and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 490, doi. 10.1002/jcc.22881
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- Publication type:
- Article
10
Multiwfn: A multifunctional wavefunction analyzer.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 580, doi. 10.1002/jcc.22885
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- Publication type:
- Article
11
The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 537, doi. 10.1002/jcc.22889
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- Publication type:
- Article
12
Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 484, doi. 10.1002/jcc.21991
- By:
- Publication type:
- Article
13
Evaluation of protein-ligand binding free energy focused on its entropic components.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 550, doi. 10.1002/jcc.22891
- By:
- Publication type:
- Article