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Journal of Computational Chemistry|October 26, 2019
Drude polarizable force field for cation-π interactions of alkali and quaternary ammonium ions with aromatic amino acid side chainsEsam A Orabi, Rebecca L Davis, Guillaume LamoureuxJournal of Computational Chemistry|October 24, 2019
Recognizing five molecular ligand-binding sites with similar chemical structureXiuzhen Hu, Riletu Ge, Zhenxing FengJournal of Computational Chemistry|October 25, 2019
DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensorXimena Zarate, Angela Rodriguez-Serrano, Eduardo Schott, et al.Journal of Computational Chemistry|April 9, 2020
Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic dockingGert-Jan Bekker, Mitsugu Araki, Kanji Oshima, et al.Journal of Computational Chemistry|April 9, 2020
Encapsulation of Mg2 inside a C60 cage forms an electridePrasenjit Das, Ranajit Saha, Pratim K ChattarajJournal of Computational Chemistry|May 15, 2015
First-principle modelling of forsterite surface properties: Accuracy of methods and basis setsRaffaella Demichelis, Marco Bruno, Francesco R Massaro, et al.Journal of Computational Chemistry|July 25, 2015
A deeper insight into strain for the sila-bi[6]prismane ( Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12Holger Vach, Lena V Ivanova, Qadir K Timerghazin, et al.Journal of Computational Chemistry|July 19, 2016
Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I)Manas Ghara, Sudip Pan, Anand Kumar, et al.Journal of Computational Chemistry|February 22, 2023
Kylin 1.0: An ab-initio density matrix renormalization group quantum chemistry programZhaoxuan Xie, Yinxuan Song, Fangwen Peng, et al.Journal of Computational Chemistry|March 11, 2023
Aluminabenzene-based Lewis superacids and weakly coordinating anionsJakub BrzeskiPageof 595