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Journal of Chemical Theory and Computation|June 14, 2021
Toward an Accurate Ab Initio Description of Low-Lying Singlet Excited States of PolyenesDaniil Khokhlov, Aleksandr BelovJournal of Chemical Theory and Computation|June 14, 2021
Dummy Atoms in Alchemical Free Energy CalculationsMarkus Fleck, Marcus Wieder, Stefan BoreschJournal of Chemical Theory and Computation|June 15, 2021
Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force FieldsNir Goldman, Kyoung E Kweon, Babak Sadigh, et al.Journal of Chemical Theory and Computation|June 16, 2021
Orbital Optimization in Selected Configuration Interaction MethodsYuan Yao, C J UmrigarJournal of Chemical Theory and Computation|July 6, 2021
Second-Order Analytic Derivatives for XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Application to Harmonic and Anharmonic Vibrational Frequency CalculationsYonghao Gu, Zhenyu Zhu, Xin XuJournal of Chemical Theory and Computation|June 9, 2021
Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost PotentialHaochuan Chen, Haohao Fu, Christophe Chipot, et al.Journal of Chemical Theory and Computation|July 13, 2021
On the Use of Interaction Entropy and Related Methods to Estimate Binding EntropiesVilhelm Ekberg, Ulf RydeJournal of Chemical Theory and Computation|July 13, 2021
Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2Suliman Adam, Christian Wiebeler, Igor SchapiroJournal of Chemical Theory and Computation|December 29, 2020
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve OutcomesHaoyu S Yu, Kalyan Modugula, Osamu Ichihara, et al.Journal of Chemical Theory and Computation|December 29, 2020
Efficient Sampling of Protein Loop Regions Using Conformational Hashing Complemented with Random Coordinate DescentDiego Del Alamo, Axel W Fischer, Rocco Moretti, et al.Pageof 1,126