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Journal of Chemical Theory and Computation|September 30, 2021
Electronic Excitations in Crystalline Solids through the Maximum Overlap MethodLoredana Edith Daga, Lorenzo MaschioJournal of Chemical Theory and Computation|October 1, 2021
Quantifying Delocalization and Static Correlation Errors by Imposing (Spin)Population Redistributions through Constraints on Atomic DomainsXeno De Vriendt, Laurent Lemmens, Stijn De Baerdemacker, et al.Journal of Chemical Theory and Computation|October 22, 2021
In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide DyeFrancesco Segatta, Mattia Russo, Daniel R Nascimento, et al.Journal of Chemical Theory and Computation|February 18, 2022
Solvated Nuclear-Electronic Orbital Structure and DynamicsAndrew Wildman, Zhen Tao, Luning Zhao, et al.Journal of Chemical Theory and Computation|February 18, 2022
Gradient Expansions for the Large-Coupling Strength Limit of the Møller-Plesset Adiabatic ConnectionKimberly J Daas, Derk P Kooi, Arthur J A F Grooteman, et al.Journal of Chemical Theory and Computation|February 18, 2022
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of OligopeptidesRaimon Fabregat, Alberto Fabrizio, Edgar A Engel, et al.Journal of Chemical Theory and Computation|February 22, 2022
QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic StructureNicholas H Stair, Francesco A EvangelistaJournal of Chemical Theory and Computation|February 22, 2022
Correlation-Consistent Gaussian Basis Sets for Solids Made SimpleHong-Zhou Ye, Timothy C BerkelbachJournal of Chemical Theory and Computation|February 22, 2022
Simulating Energy Transfer in Molecular Systems with Digital Quantum ComputersChee-Kong Lee, Jonathan Wei Zhong Lau, Liang Shi, et al.Journal of Chemical Theory and Computation|February 14, 2022
Self-Assembly of Model Triblock Janus Colloidal Particles in Two DimensionsKheiri Bahri, Hossein Eslami, Florian Müller-PlathePageof 1,140