Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 32

Results: 12

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2868, doi. 10.1002/jcc.26068

By:

Emamian, Saeedreza;
Lu, Tian;
Kruse, Holger;
Emamian, Hamidreza

Publication type:

Article

Anticooperativity of FH···Cl− hydrogen bonds in [FH)nCl]− clusters (n = 1...6).

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2858, doi. 10.1002/jcc.26066

By:

Tupikina, Elena Yu.;
Denisov, Gleb S.;
Tolstoy, Peter M.

Publication type:

Article

Interpretation and Automatic Generation of Fermi‐Orbital Descriptors.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2843, doi. 10.1002/jcc.26062

By:

Schwalbe, Sebastian;
Trepte, Kai;
Fiedler, Lenz;
Johnson, Alex I.;
Kraus, Jakob;
Hahn, Torsten;
Peralta, Juan E.;
Jackson, Koblar A.;
Kortus, Jens

Publication type:

Article

A Molecular Mechanics Model for Flavins.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2834, doi. 10.1002/jcc.26061

By:

Aleksandrov, Alexey

Publication type:

Article

The mechanism of ring‐opening polymerization of L‐lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions?

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2827, doi. 10.1002/jcc.26059

By:

Guo, Shuaifei;
Sun, Cuihong;
Meng, Lingpeng;
Zeng, Yanli

Publication type:

Article

Theoretical study of methane adsorption and C─H bond activation over Fe‐embedded graphene: Effect of external electric field.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2819, doi. 10.1002/jcc.26058

By:

Ketrat, Sombat;
Maihom, Thana;
Treesukul, Piti;
Boekfa, Bundet;
Limtrakul, Jumras

Publication type:

Article

Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2810, doi. 10.1002/jcc.26056

By:

Vikramaditya, Talapunur;
Lin, Shiang‐Tai

Publication type:

Article

Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2801, doi. 10.1002/jcc.26055

By:

Jia, Xiangyu

Publication type:

Article

AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software Tools.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2882, doi. 10.1002/jcc.26054

By:

Zhang, Yuqi;
Forli, Stefano;
Omelchenko, Anna;
Sanner, Michel F.

Publication type:

Article

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2793, doi. 10.1002/jcc.26037

By:

Vincent, Mark A.;
Silva, Arnaldo F.;
Popelier, Paul L. A.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2787, doi. 10.1002/jcc.25516
Publication type:: Article

Cover Image, Volume 40, Issue 32.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 32, p. C1, doi. 10.1002/jcc.25391
Publication type:: Article

Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 32

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory.

Anticooperativity of FH···Cl<sup>−</sup> hydrogen bonds in [FH)<sub>n</sub>Cl]<sup>−</sup> clusters (n = 1...6).

Interpretation and Automatic Generation of Fermi‐Orbital Descriptors.

A Molecular Mechanics Model for Flavins.

The mechanism of ring‐opening polymerization of L‐lactide by ICl<sub>3</sub> catalysts: Halogen bond catalysis or participating in reactions?

Theoretical study of methane adsorption and C─H bond activation over Fe‐embedded graphene: Effect of external electric field.

Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.

Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy.

AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software Tools.

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.

Issue Information.

Cover Image, Volume 40, Issue 32.