Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 18
Results: 9
Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1370, doi. 10.1002/jcc.23933
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- Publication type:
- Article
A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1390, doi. 10.1002/jcc.23935
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- Publication type:
- Article
Quantum supercharger library: Hyper-parallelism of the Hartree- Fock method.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1399, doi. 10.1002/jcc.23936
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- Publication type:
- Article
Quantum supercharger library: Hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1410, doi. 10.1002/jcc.23938
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- Publication type:
- Article
Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N<sub>2</sub>o as an example.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1420, doi. 10.1002/jcc.23939
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- Publication type:
- Article
Cover Image, Volume 36, Issue 18.
- Published in:
- 2015
- Publication type:
- Other
The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯o PH<sub>3</sub>⋯ NCX and O PH<sub>3</sub>⋯ NCX⋯NCY ( X, Y F, Cl, and Br) complexes.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1349, doi. 10.1002/jcc.23922
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- Publication type:
- Article
A solvation-free-energy functional: A reference-modified density functional formulation.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1359, doi. 10.1002/jcc.23942
- By:
- Publication type:
- Article
Cover Image, Volume 36, Issue 18.
- Published in:
- 2015
- Publication type:
- Other