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Journal of Chemical Theory and Computation|July 22, 2016
Direct Computation of Influence Functional Coefficients from Numerical Correlation FunctionsThomas C Allen, Peter L Walters, Nancy MakriJournal of Chemical Theory and Computation|May 6, 2020
Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of SemiconductorsJonathan M Skelton, David S D Gunn, Sebastian Metz, et al.Journal of Chemical Theory and Computation|April 18, 2020
Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) MethodsMaria W Jørgensen, Rasmus Faber, Andrea Ligabue, et al.Journal of Chemical Theory and Computation|April 11, 2020
Photoinduced Double Proton Transfer in the Glyoxal-Methanol Complex Revisited: The Role of the Excited StatesAndrzej Bil, Michał Andrzej KochmanJournal of Chemical Theory and Computation|April 8, 2020
Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single RationaleFrancisco F Ramirez, Carlos M Bustamente, Mariano C González Lebrero, et al.Journal of Chemical Theory and Computation|April 9, 2020
Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics SimulationsStavros D Peroukidis, Dimitrios G Tsalikis, Massimo G Noro, et al.Journal of Chemical Theory and Computation|April 24, 2020
OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle SamplingGang Xu, Qinghua Wang, Jianpeng MaJournal of Chemical Theory and Computation|April 28, 2020
Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid FunctionalsEunkyung Cho, Veaceslav Coropceanu, Jean-Luc BrédasJournal of Chemical Theory and Computation|May 29, 2020
Solubility Advantage of Amorphous Ketoprofen. Thermodynamic and Kinetic Aspects by Molecular Dynamics and Free Energy ApproachesD Gobbo, P Ballone, S Decherchi, et al.Journal of Chemical Theory and Computation|April 25, 2017
Many-Body Energy Decomposition with Basis Set Superposition Error CorrectionsIstván Mayer, Imre BakóPageof 1,126