Constructing a multidimensional free energy surface like a spider weaving a web.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2298, doi. 10.1002/jcc.24881
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 27
Results: 10
1
2
Correlation functional in screened-exchange density functional theory procedures.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2307, doi. 10.1002/jcc.24882
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- Publication type:
- Article
3
Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2316, doi. 10.1002/jcc.24885
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- Publication type:
- Article
4
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2326, doi. 10.1002/jcc.24886
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- Publication type:
- Article
5
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2283, doi. 10.1002/jcc.24648
- Publication type:
- Article
6
Cover Image, Volume 38, Issue 27.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. i, doi. 10.1002/jcc.25059
- Publication type:
- Article
7
DFT studies on the mechanism of Ag<sub>2</sub>CO<sub>3</sub>-catalyzed hydroazidation of unactivated terminal alkynes with TMS-N<sub>3</sub>: An insight into the silver(I) activation mode.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2289, doi. 10.1002/jcc.24879
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- Publication type:
- Article
8
CHARMM force field and molecular dynamics simulations of protonated polyethylenimine.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2335, doi. 10.1002/jcc.24890
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- Publication type:
- Article
9
Ab Initio energetics of SiO bond cleavage.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2349, doi. 10.1002/jcc.24892
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- Publication type:
- Article
10
CHARMM-GUI Martini Maker for modeling and simulation of complex bacterial membranes with lipopolysaccharides.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 27, p. 2354, doi. 10.1002/jcc.24895
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- Publication type:
- Article