Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 17

Results: 10

Front Cover.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. C1, doi. 10.1002/jcc.27427

By:

Koots, Rian;
Wang, Yu;
Mirahmadi, Marjan;
Pérez‐Ríos, Jesús

Publication type:

Article

β‐sheets mediate the conformational change and allosteric signal transmission between the AsLOV2 termini.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1493, doi. 10.1002/jcc.27344

By:

Xiao, Sian;
Ibrahim, Mayar Tarek;
Verkhivker, Gennady M.;
Zoltowski, Brian D.;
Tao, Peng

Publication type:

Article

Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1483, doi. 10.1002/jcc.27343

By:

D'Anania, Olga;
Romano, Eugenio;
Barone, Vincenzo;
Talarico, Giovanni

Publication type:

Article

Simulation study on functional group‐modified Ni‐MOF‐74 for CH<sub>4</sub>/N<sub>2</sub> adsorption separation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1515, doi. 10.1002/jcc.27342

By:

Zhang, Yueyang;
Hu, Gaofeng;
Gao, Xueting;
Zhang, Zhuxia;
Cui, Peng

Publication type:

Article

Py3BR: A software for computing atomic three‐body recombination rates.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1505, doi. 10.1002/jcc.27341

By:

Koots, Rian;
Wang, Yu;
Mirahmadi, Marjan;
Pérez‐Ríos, Jesús

Publication type:

Article

RISMiCal: A software package to perform fast RISM/3D‐RISM calculations.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1470, doi. 10.1002/jcc.27340

By:

Maruyama, Yutaka;
Yoshida, Norio

Publication type:

Article

Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1456, doi. 10.1002/jcc.27339

By:

Jia, Lifan;
Wang, Yunxia;
Song, Lulu;
Liu, Ruirui;
Li, Longgang;
Li, Jisheng;
Zhou, Yongquan;
Pan, Jianmin;
Zhu, Fayan

Publication type:

Article

β‐D‐Glucopyranose—silver+ (1:1) complex as a small gas molecule scavenger.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1434, doi. 10.1002/jcc.27337

By:

Mondal, Sukanta

Publication type:

Article

Resolving coupled pH titrations using alchemical free energy calculations.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1444, doi. 10.1002/jcc.27318

By:

Wilson, Carter J.;
de Groot, Bert L.;
Gapsys, Vytautas

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 17, p. 1429, doi. 10.1002/jcc.27150
Publication type:: Article