Introduction of periodic boundary conditions into UNRES force field.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 940, doi. 10.1002/jcc.23864
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 12
Results: 11
1
2
Toward the complete range separation of non-hybrid exchange-correlation functional.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 871, doi. 10.1002/jcc.23867
- By:
- Publication type:
- Article
3
Fep1d: A script for the analysis of reaction coordinates.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 878, doi. 10.1002/jcc.23868
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- Publication type:
- Article
4
The topology of the Ehrenfest force density revisited. A different perspective based on Slater-type orbitals.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 883, doi. 10.1002/jcc.23869
- By:
- Publication type:
- Article
5
The performance of low-cost commercial cloud computing as an alternative in computational chemistry.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 926, doi. 10.1002/jcc.23882
- By:
- Publication type:
- Article
6
Why many semiempirical molecular orbital theories fail for liquid water and how to fix them.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 934, doi. 10.1002/jcc.23887
- By:
- Publication type:
- Article
7
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6,13-dichloropentacene.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 891, doi. 10.1002/jcc.23870
- By:
- Publication type:
- Article
8
The behavior of benzene confined in a single wall carbon nanotube.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 901, doi. 10.1002/jcc.23872
- By:
- Publication type:
- Article
9
State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F<sub>2</sub>, Be<sub>2,</sub> and N<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 12, p. 907, doi. 10.1002/jcc.23873
- By:
- Publication type:
- Article
10
Cover Image, Volume 36, Issue 12.
- Published in:
- 2015
- Publication type:
- Other
11
Cover Image, Volume 36, Issue 12.
- Published in:
- 2015
- Publication type:
- Other