Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 13

Results: 10

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1299, doi. 10.1002/jcc.26176

By:

Zhou, Xiaowang;
Foster, Michael E.;
Ronevich, Joseph A.;
San Marchi, Christopher W.

Publication type:

Article

Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and function‐based approaches.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1285, doi. 10.1002/jcc.26175

By:

Afonin, Andrei V.;
Vashchenko, Alexander V.

Publication type:

Article

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1271, doi. 10.1002/jcc.26174

By:

Wakchaure, Padmaja D.;
Ganguly, Bishwajit

Publication type:

Article

Cover Image, Volume 41, Issue 13.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 13, p. C1, doi. 10.1002/jcc.25923
Publication type:: Article

Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1261, doi. 10.1002/jcc.26173

By:

Ahn, Dae‐Hwan;
Park, Chiyoung;
Song, Jong‐Won

Publication type:

Article

Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1252, doi. 10.1002/jcc.26171

By:

Chen, Jiu‐Li;
Sun, Tao;
Wang, Yi‐Bo;
Wang, Weizhou

Publication type:

Article

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1242, doi. 10.1002/jcc.26170

By:

Ottochian, Alistar;
Morgillo, Carmela;
Ciofini, Ilaria;
Frisch, Michael J.;
Scalmani, Giovanni;
Adamo, Carlo

Publication type:

Article

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1234, doi. 10.1002/jcc.26169

By:

Casals‐Sainz, José Luis;
Guevara‐Vela, José Manuel;
Francisco, Evelio;
Rocha‐Rinza, Tomás;
Martín Pendás, Ángel

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1229, doi. 10.1002/jcc.25924
Publication type:: Article

Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1310, doi. 10.1002/jcc.26172

By:

Martino, Marta;
Salvadori, Andrea;
Lazzari, Federico;
Paoloni, Lorenzo;
Nandi, Surajit;
Mancini, Giordano;
Barone, Vincenzo;
Rampino, Sergio

Publication type:

Article