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Journal of Chemical Theory and Computation|February 21, 2018
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data SetJan Řezáč, Daniel Bím, Ondrej Gutten, et al.Journal of Chemical Theory and Computation|February 22, 2018
Cis-to- Trans Isomerization of Azobenzene Derivatives Studied with Transition Path Sampling and Quantum Mechanical/Molecular Mechanical Molecular DynamicsAnja Muždalo, Peter Saalfrank, Jocelyne Vreede, et al.Journal of Chemical Theory and Computation|February 22, 2018
Fixed-Node, Importance-Sampling Diffusion Monte Carlo for Vibrational Structure with Accurate and Compact Trial StatesIreneusz W Bulik, Michael J Frisch, Patrick H VaccaroJournal of Chemical Theory and Computation|March 2, 2018
Screening in Orbital-Density-Dependent FunctionalsNicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti, et al.Journal of Chemical Theory and Computation|March 3, 2018
Composite and Low-Cost Approaches for Molecular Crystal Structure PredictionLuc M LeBlanc, Alberto Otero-de-la-Roza, Erin R JohnsonJournal of Chemical Theory and Computation|March 3, 2018
IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA FoldingDong Zhang, Shi-Jie ChenJournal of Chemical Theory and Computation|July 18, 2017
Marcus Theory of Ion-PairingSantanu Roy, Marcel D Baer, Christopher J Mundy, et al.Journal of Chemical Theory and Computation|June 22, 2016
Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical IntersectionsIgnacio Fdez Galván, Mickaël G Delcey, Thomas Bondo Pedersen, et al.Journal of Chemical Theory and Computation|June 23, 2016
Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) BenchmarksM Belén Oviedo, Niranjan V Ilawe, Bryan M WongJournal of Chemical Theory and Computation|June 25, 2016
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic ExcitationsDaniele Loco, Étienne Polack, Stefano Caprasecca, et al.Pageof 1,126