Read Highlights from the Journal of Chemical Theory and Computation

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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Journal of Chemical Theory and Computation is always looking for new submissions, so do not hesitate to submit your articles. Who knows, it might even end up as an ACS Editors’ Choice!

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