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Journal of Computational Chemistry|December 5, 2018
Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and waterPham N Khanh, Cam-Tu D Phan, Dai Q Ho, et al.Journal of Computational Chemistry|March 14, 2018
Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitionsŁukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielińska-PisklakJournal of Computational Chemistry|September 23, 2020
Divalent NI Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical MethodsNeha Patel, Minhajul Arfeen, Tejender Singh, et al.Journal of Computational Chemistry|September 16, 2020
Structural basis of BMP-2 and BMP-7 interactions with antagonists Gremlin-1 and Noggin in Glioblastoma tumorsKesaban Sankar Roy Choudhuri, Seema MishraJournal of Computational Chemistry|September 16, 2020
Electronic structures of NbGen -/0/+ (n = 1-3) clusters from multiconfigurational CASPT2 and density matrix renormalization group-CASPT2 calculationsVan Tan Tran, Quoc Tri TranJournal of Computational Chemistry|September 16, 2020
Effects of lithium on the electronic properties of porous Ge as anode material for batteriesAkari Narayama Sosa, Israel González, Alejandro Trejo, et al.Journal of Computational Chemistry|September 15, 2020
A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathwaysSindrila Dutta Banik, Arindam Bankura, Amalendu ChandraJournal of Computational Chemistry|January 18, 2020
Dual-hybrid direct random phase approximation and second-order screened exchange with nonlocal van der Waals correlations for noncovalent interactionsFeng Yu, Yaoting WangJournal of Computational Chemistry|December 4, 2019
Some Mathematical Reasoning on the Artificial Force Induced Reaction MethodWolfgang Quapp, Josep Maria BofillJournal of Computational Chemistry|January 1, 2020
Domain-based local pair natural orbital methods within the correlation consistent composite approachPrajay Patel, Angela K WilsonPageof 598