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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 BrzeskiJournal of Computational Chemistry|February 27, 2023
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid-water clustersDan Krog, Martin B Enghoff, Christoph KöhnJournal of Computational Chemistry|April 23, 2015
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive eliminationBenoit de Courcy, Etienne Derat, Jean-Philip PiquemalJournal of Computational Chemistry|April 23, 2015
Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effectsAyman Farhat, Saleh N Abdul-AlPageof 598