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 […]
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.
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Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
J. Chem. Theory Comput., 2018, 14 (8), pp 4168–4175
DOI: 10.1021/acs.jctc.8b00378
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T3NS: Three-Legged Tree Tensor Network States
J. Chem. Theory Comput., 2018, 14 (4), pp 2026–2033
DOI: 10.1021/acs.jctc.8b00098
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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
DOI: 10.1021/acs.jctc.7b01061
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Cheap and Near Exact CASSCF with Large Active Spaces
J. Chem. Theory Comput., 2017, 13 (11), pp 5468–5478
DOI: 10.1021/acs.jctc.7b00900
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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
DOI: 10.1021/acs.jctc.7b00648
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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
DOI: 10.1021/acs.jctc.7b00735
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An Ab Initio Exciton Model Including Charge-Transfer Excited States
J. Chem. Theory Comput., 2017, 13 (8), pp 3493–3504
DOI: 10.1021/acs.jctc.7b00171
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Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space
J. Chem. Theory Comput., 2017, 13 (5), pp 2035–2042
DOI: 10.1021/acs.jctc.7b00158
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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
DOI: 10.1021/acs.jctc.6b00922
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