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Journal of Chemical Theory and Computation|January 11, 2017
Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe MoleculesRui-Jie Xue, Adam Grofe, He Yin, et al.Journal of Chemical Theory and Computation|January 11, 2017
Decomposition of Proteins into Dynamic Units from Atomic Cross-Correlation FunctionsPaolo Calligari, Marco Gerolin, Daniel Abergel, et al.Journal of Chemical Theory and Computation|January 12, 2017
Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent BondsJonathan Nafziger, Kaili Jiang, Adam WassermanJournal of Chemical Theory and Computation|March 21, 2019
Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor BindersAndrew Potterton, Fouad S Husseini, Michelle W Y Southey, et al.Journal of Chemical Theory and Computation|April 6, 2019
Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM ApproachesSara Del Galdo, Balasubramanian Chandramouli, Giordano Mancini, et al.Journal of Chemical Theory and Computation|March 22, 2019
Divide-and-Conquer Method for Instanton Rate TheoryPierre Winter, Jeremy O RichardsonJournal of Chemical Theory and Computation|March 28, 2019
a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion PlacementLaura Pedraza-González, Luca De Vico, Marı A Del Carmen Marı N, et al.Journal of Chemical Theory and Computation|March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning ModelsChenru Duan, Jon Paul Janet, Fang Liu, et al.Journal of Chemical Theory and Computation|March 21, 2019
R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection SymmetryNicolai Rask Mathiesen, Hannes Jónsson, Tejs Vegge, et al.Journal of Chemical Theory and Computation|October 19, 2018
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic FrameworksRuben Demuynck, Jelle Wieme, Sven M J Rogge, et al.Pageof 1,126