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Journal of Chemical Theory and Computation|September 6, 2017
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL CodeA Erba, J Baima, I Bush, et al.Journal of Chemical Theory and Computation|October 11, 2017
Torsional Barriers to Rotation and Planarization in Heterocyclic Oligomers of Value in Organic ElectronicsJanice B Lin, Yu Jin, Steven A Lopez, et al.Journal of Chemical Theory and Computation|October 11, 2017
Exact Open Quantum System Dynamics Using the Hierarchy of Pure States (HOPS)Richard Hartmann, Walter T StrunzJournal of Chemical Theory and Computation|September 26, 2019
Molecular Dynamics Study of the Hybridization between RNA and Modified OligonucleotidesZhifeng Jing, Rui Qi, Marc Thibonnier, et al.Journal of Chemical Theory and Computation|September 26, 2019
NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in BiosystemsDavid Arias-Olivares, Erna K Wieduwilt, Julia Contreras-García, et al.Journal of Chemical Theory and Computation|September 27, 2019
Imaginary-Time Time-Dependent Density Functional Theory and Its Application for Robust Convergence of Electronic StatesCedric Flamant, Grigory Kolesov, Efstratios Manousakis, et al.Journal of Chemical Theory and Computation|September 27, 2019
Stochastic Vertex Corrections: Linear Scaling Methods for Accurate Quasiparticle EnergiesVojtěch VlčekJournal of Chemical Theory and Computation|September 27, 2019
Ligand-Binding-Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site TemplatesHugo Guterres, Hui Sun Lee, Wonpil ImJournal of Chemical Theory and Computation|March 30, 2017
Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to BiomoleculesHolger Gohlke, Ido Y Ben-Shalom, Hannes Kopitz, et al.Journal of Chemical Theory and Computation|March 31, 2017
Interdependence of Inhibitor Recognition in HIV-1 ProteaseJanet L Paulsen, Florian Leidner, Debra A Ragland, et al.Pageof 1,126