Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 27

Results: 8

SAnDReS 2.0: Development of machine‐learning models to explore the scoring function space.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2333, doi. 10.1002/jcc.27449

By:

de Azevedo, Walter Filgueira;
Quiroga, Rodrigo;
Villarreal, Marcos Ariel;
da Silveira, Nelson José Freitas;
Bitencourt‐Ferreira, Gabriela;
da Silva, Amauri Duarte;
Veit‐Acosta, Martina;
Oliveira, Patricia Rufino;
Tutone, Marco;
Biziukova, Nadezhda;
Poroikov, Vladimir;
Tarasova, Olga;
Baud, Stéphaine

Publication type:

Article

Magnetic properties of CrMnGe<sub>n</sub> (n = 3–20) clusters.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2318, doi. 10.1002/jcc.27448

By:

Wang, Kai;
Zhao, Jun;
Guo, Junji;
Chen, Shanbao;
Zhao, Yapeng;
Chen, Jiaye;
Wang, Yarui;
Liu, Le;
Wang, Chaoyong;
Liu, Zhiqing

Publication type:

Article

How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2325, doi. 10.1002/jcc.27447

By:

Chaquin, Patrick;
Fuster, Franck;
Markovits, Alexis

Publication type:

Article

Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2294, doi. 10.1002/jcc.27444

By:

Zhang, Shaoze;
Jiang, De‐en;
Zhou, Nan;
Tang, Jiaxing;
Zhang, Keyu;
Li, Yin;
Hu, Junxian;
Peng, Changjun;
Liu, Honglai;
Yang, Bin;
Yao, Yaochun

Publication type:

Article

Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2284, doi. 10.1002/jcc.27436

By:

Denjean, Aurore E. F.;
Rio, Jordan;
Ciofini, Ilaria;
Perrin, Marie‐Eve L.;
Payard, Pierre‐Adrien

Publication type:

Article

Exchange‐correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2270, doi. 10.1002/jcc.27431

By:

Tognetti, Vincent;
Joubert, Laurent

Publication type:

Article

TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2308, doi. 10.1002/jcc.27374

By:

Stuyver, Thijs

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2265, doi. 10.1002/jcc.27160
Publication type:: Article