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Journal of Computational Chemistry|January 1, 2020
Adsorption and sequential thermal release of F2 , Cl2 , and Br2 molecules by a porous organic cage material (CC3-R): Molecular dynamics and grand-canonical Monte Carlo simulationsZahra Ghalami, Vanik Ghoulipour, Ali Reza KhanchiJournal of Computational Chemistry|October 24, 2020
On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He - Rn; X = F - I)Lily Arrué, Ricardo Pino-RiosJournal of Computational Chemistry|October 13, 2020
Interaction of graphene with antipsychotic drugs: Is there any charge transfer process?Roxana M Del Castillo, Estrella Ramos, Ana MartínezJournal of Computational Chemistry|October 20, 2020
Estimating the ligand-binding affinity via λ-dependent umbrella sampling simulationsSon Tung NgoJournal of Computational Chemistry|October 16, 2020
Structure, stability and bonding of the leapfrog B24 0 ,±1,±2Jules Tshishimbi Muya, Bienfait Kabuyaya Isamura, Issofa Patouossa, et al.Journal of Computational Chemistry|October 16, 2020
Bonding and metastability for Group 12 dicationsSeyedAbdolreza Sadjadi, Chérif F Matta, Ian P HamiltonJournal of Computational Chemistry|October 8, 2020
Atomistic detailed free-energy landscape of intrinsically disordered protein studied by multi-scale divide-and-conquer molecular dynamics simulationHiromitsu Shimoyama, Yasushige YonezawaJournal of Computational Chemistry|April 3, 2020
Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropoloneYusuke Ootani, Aya Satoh, Yu Harabuchi, et al.Journal of Computational Chemistry|December 6, 2019
Role of the N-Terminal Transmembrane Helix Contacts in the Activation of FGFR3Daisuke Matsuoka, Motoshi Kamiya, Takeshi Sato, et al.Journal of Computational Chemistry|February 13, 2019
An unconventional ligand-binding mechanism of substrate-binding proteins: MD simulation and Markov state model analysis of BtuFDongdong Wang, Jingwei Weng, Wenning WangPageof 598