J. Comput. Chem.

Keyphrases

Publications

volume 45, number 26, October, 2024

Felix R. S. Purtscher, Thomas S. Hofer
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures. J. Comput. Chem. 45 (26, October) (2024)
Lam H. Nguyen, Thanh N. Truong
Nature of partial sigma bond. J. Comput. Chem. 45 (26, October) (2024)
Gennaro Vincenzo Sannino, Adriana Pecoraro, Paola Delli Veneri, Michele Pavone, Ana Belén Muñoz-García
conduction band edge potential: The key role of surface oxygen vacancies. J. Comput. Chem. 45 (26, October) (2024)

volume 45, number 27, October, 2024

Shaoze Zhang, De-en Jiang, Nan Zhou, Jiaxing Tang, Keyu Zhang, Yin Li, Junxian Hu, Changjun Peng, Honglai Liu, Bin Yang, Yaochun Yao
Ionic liquids intercalation in titanium carbide MXenes: A first-principles investigation. J. Comput. Chem. 45 (27, October) (2024)
Patrick Chaquin, Franck Fuster, Alexis Markovits
How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules. J. Comput. Chem. 45 (27, October) (2024)
Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation. J. Comput. Chem. 45 (27, October) (2024)
Kai Wang, Jun Zhao, Junji Guo, Shanbao Chen, Yapeng Zhao, Jiaye Chen, Yarui Wang, Le Liu, Chaoyong Wang, Zhiqing Liu
= 3-20) clusters. J. Comput. Chem. 45 (27, October) (2024)
Vincent Tognetti, Laurent Joubert
Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction. J. Comput. Chem. 45 (27, October) (2024)
Thijs Stuyver
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input. J. Comput. Chem. 45 (27, October) (2024)
Walter Filgueira de Azevedo Jr., Rodrigo Quiroga, Marcos Ariel Villarreal, Nelson José Freitas da Silveira, Gabriela Bitencourt-Ferreira, Amauri Duarte da Silva, Martina Veit-Acosta, Patricia Rufino Oliveira, Marco Tutone, Nadezhda Yu. Biziukova, Vladimir Poroikov, Olga A. Tarasova, Stéphanie Baud
SAnDReS 2.0: Development of machine-learning models to explore the scoring function space. J. Comput. Chem. 45 (27, October) (2024)

volume 45, number 3, 2024

volume 45, number 4, 2024

volume 45, number 5, 2024

volume 45, number 6, 2024

volume 45, number 7, 2024

volume 45, number 8, 2024

volume 45, number 9, 2024