Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 862, doi. 10.1002/jcc.26148
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 9
Results: 10
1
2
Adsorption and sequential thermal release of F<sub>2</sub>, Cl<sub>2</sub>, and Br<sub>2</sub> molecules by a porous organic cage material (CC3‐R): Molecular dynamics and grand‐canonical Monte Carlo simulations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 949, doi. 10.1002/jcc.26142
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- Article
3
Fast multipole method for three‐dimensional systems with periodic boundary condition in two directions.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 940, doi. 10.1002/jcc.26141
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- Publication type:
- Article
4
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 922, doi. 10.1002/jcc.26139
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- Article
5
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 958, doi. 10.1002/jcc.26138
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- Publication type:
- Article
6
Next‐generation QTAIM for scoring molecular wires in E‐fields for molecular electronic devices.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 913, doi. 10.1002/jcc.26137
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- Publication type:
- Article
7
Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO‐RS model.
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- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 885, doi. 10.1002/jcc.26136
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- Publication type:
- Article
8
Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 874, doi. 10.1002/jcc.26135
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- Article
9
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 857, doi. 10.1002/jcc.25908
- Publication type:
- Article
10
Cover Image, Volume 41, Issue 9.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 9, p. C1, doi. 10.1002/jcc.25907
- Publication type:
- Article