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Journal of Chemical Theory and Computation|January 17, 2025
Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum ModelYoshio NishimotoJournal of Chemical Theory and Computation|January 17, 2025
An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic StructureAnsgar Pausch, Felix Zeller, Tim NeudeckerJournal of Chemical Theory and Computation|January 17, 2025
Phaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter SystemsLukas Weber, Leonardo Dos Anjos Cunha, Miguel A Morales, et al.Journal of Chemical Theory and Computation|December 5, 2024
Local-Softening Stochastic Surface Walking for Fast Exploration of Corrugated Potential Energy SurfacesTong Guan, Cheng Shang, Zhi-Pan LiuJournal of Chemical Theory and Computation|March 3, 2025
Simulating Electronic Structure on Bosonic Quantum ComputersRishab Dutta, Nam P Vu, Chuzhi Xu, et al.Journal of Chemical Theory and Computation|March 5, 2025
Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural OrbitalsYu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan, et al.Journal of Chemical Theory and Computation|March 3, 2025
Drugging Disordered Proteins by Conformational Selection to Inform Therapeutic InterventionBryan A Bogin, Zachary A LevineJournal of Chemical Theory and Computation|February 28, 2025
Method to Compute the Interaction Energy of a Molecule in Ground and Excited States with a Discrete Environment: The Case of Uracil in WaterClaudio Amovilli, Franca Maria FlorisJournal of Chemical Theory and Computation|December 9, 2024
Acceleration of Reaction Space Projector Analysis Using Combinatorial Optimization: Application to Organic Chemical ReactionsLihao Qu, Takuro Tsutsumi, Yuriko Ono, et al.Journal of Chemical Theory and Computation|December 11, 2024
Complementing Adiabatic and Nonadiabatic Methods To Understand Internal Conversion Dynamics in Porphyrin DerivativesPavel S Rukin, Mariagrazia Fortino, Deborah Prezzi, et al.Pageof 1,140