The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics. Enjoy a collection of recent articles handpicked by the editors of ACS journals as ACS Editors’ Choice. As a service to our global community of researchers, these highly impactful articles are open for all to access and read.
Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
J. Chem. Theory Comput., 2018, 14 (8), pp 4168–4175
T3NS: Three-Legged Tree Tensor Network States
J. Chem. Theory Comput., 2018, 14 (4), pp 2026–2033
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
J. Chem. Theory Comput., 2018, 14 (2), pp 670–683
Cheap and Near Exact CASSCF with Large Active Spaces
J. Chem. Theory Comput., 2017, 13 (11), pp 5468–5478
Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions
J. Chem. Theory Comput., 2017, 13 (11), pp 5273–5281
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States
J. Chem. Theory Comput., 2017, 13 (10), pp 4829–4840
An Ab Initio Exciton Model Including Charge-Transfer Excited States
J. Chem. Theory Comput., 2017, 13 (8), pp 3493–3504
Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space
J. Chem. Theory Comput., 2017, 13 (5), pp 2035–2042
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environmentpubs.acs.org/page/jctcce/submission
J. Chem. Theory Comput., 2017, 13 (3), pp 1147–1158
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