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Journal of Chemical Theory and Computation|June 27, 2018
Direct Computation of the Quantum Partition Function by Path-Integral Nested SamplingBéla Szekeres, Lívia B Pártay, Edit MátyusJournal of Chemical Theory and Computation|May 15, 2019
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of ProgramsYann Garniron, Thomas Applencourt, Kevin Gasperich, et al.Journal of Chemical Theory and Computation|May 16, 2019
Quasiparticle Levels at Large Interface Systems from Many-Body Perturbation Theory: The XAF-GW MethodFengyuan Xuan, Yifeng Chen, Su Ying QuekJournal of Chemical Theory and Computation|April 18, 2019
Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid MixturesDavid Rosenberger, Tanmoy Sanyal, M Scott Shell, et al.Journal of Chemical Theory and Computation|April 18, 2019
Parallel Multistream Training of High-Dimensional Neural Network PotentialsAndreas Singraber, Tobias Morawietz, Jörg Behler, et al.Journal of Chemical Theory and Computation|April 19, 2019
Affordable Membrane Permeability Calculations: Permeation of Short-Chain Alcohols through Pure-Lipid Bilayers and a Mammalian Cell MembraneChi Hang Tse, Jeffrey Comer, Simon Kit Sang Chu, et al.Journal of Chemical Theory and Computation|April 19, 2019
MiMiC: A Novel Framework for Multiscale Modeling in Computational ChemistryJógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, et al.Journal of Chemical Theory and Computation|April 19, 2019
Three-Legged Tree Tensor Networks with SU(2) and Molecular Point Group SymmetryKlaas Gunst, Frank Verstraete, Dimitri Van NeckJournal of Chemical Theory and Computation|April 19, 2019
Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GWJoshua D Elliott, Nicola Colonna, Margherita Marsili, et al.Journal of Chemical Theory and Computation|October 27, 2021
Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular DynamicsMichele Gandolfi, Michele CeottoPageof 1,140