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JCTC | Highly Cited 2017-2018
  The Journal of Chemical Theory and Computation publishes new theories, methodology, and important applications in quantum electronic structure, molecular dynamics, and statistical mechanics.

Check out some of the most highly cited articles from the past two years.
Most Read Reviews From 2017
  Benchmarking Excited-State Calculations Using Exciton Properties
Stefanie A. Mewes, Felix Plasser, Anna Krylov, and Andreas Dreuw
DOI: 10.1021/acs.jctc.7b01145

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
Pierre-François Loos, Anthony Scemama, Aymeric Blondel, Yann Garniron, Michel Caffarel, and Denis Jacquemin
DOI: 10.1021/acs.jctc.8b00406

Green Functions and Self-Consistency: Insights From the Spherium Model
Jens Artz, Thomas E. Müller, and Katharina Thenert, Johanna Kleinekorte, Raoul Meys, André Sternberg, and André Bardow, and Walter Leitner
DOI: 10.1021/acs.jctc.8b00260

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
Seyed Hossein Jamali, Ludger Wolff, Tim M. Becker, André Bardow, Thijs J. H. Vlugt, and Othonas A. Moultos
DOI: 10.1021/acs.jctc.8b00170

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
Diptarka Hait and Martin Head-Gordon

Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations
Daria B. Kokh, Marta Amaral, Joerg Bomke, Ulrich Grädler, Djordje Musil, Hans-Peter Buchstaller, Matthias K. Dreyer, Matthias Frech, Maryse Lowinski, Francois Vallee, Marc Bianciotto, Alexey Rak, and Rebecca C. Wade
DOI: 10.1021/acs.jctc.8b00230

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
Changsheng Zhang, Chao Lu, Zhifeng Jing, Chuanjie Wu, Jean-Philip Piquemal, Jay W. Ponder, and Pengyu Ren
DOI: 10.1021/acs.jctc.7b01169

Zeolite Adsorption Free Energies from ab Initio Potentials of Mean Force
Hui Li, Christopher Paolucci, and William F. Schneider

Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
Qianli Ma and Hans-Joachim Werner
DOI: 10.1021/acs.jctc.7b01141

Transferable Neural Networks for Enhanced Sampling of Protein Dynamics
Mohammad M. Sultan, Hannah K. Wayment-Steele, and Vijay S. Pande
Most Read Reviews From 2017
  Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. Eugene DePrince III, Edward G. Hohenstein, Uğur Bozkaya∥, Alexander Yu. Sokolov, Roberto Di Remigio, Ryan M. Richard, Jérôme F. Gonthier, Andrew M. James, Harley R. McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P. Pritchard, Prakash Verma, Henry F. Schaefer III, Konrad Patkowski, Rollin A. King, Edward F. Valeev, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, and C. David Sherrill
DOI: 10.1021/acs.jctc.7b00174

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
Stefan Grimme, Christoph Bannwarth, and Philip Shushkov
DOI: 10.1021/acs.jctc.7b00118

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error
Felix A. Faber, Luke Hutchison, Bing Huang, Justin Gilmer, Samuel S. Schoenholz, George E. Dahl, Oriol Vinyals, Steven Kearnes, Patrick F. Riley, and O. Anatole von Lilienfeld
DOI: 10.1021/acs.jctc.7b00577

The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
Rebecca F. Alford, Andrew Leaver-Fay, Jeliazko R. Jeliazkov, Matthew J. O’Meara, Frank P. DiMaio, Hahnbeom Park, Maxim V. Shapovalov, P. Douglas Renfrew, Vikram K. Mulligan, Kalli Kappel, Jason W. Labonte, Michael S. Pacella, Richard Bonneau, Philip Bradley, Roland L. Dunbrack Jr., Rhiju Das, David Baker, Brian Kuhlman, Tanja Kortemme, and Jeffrey J. Gray
DOI: 10.1021/acs.jctc.7b00125

Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
Sandeep Sharma, Adam A. Holmes, Guillaume Jeanmairet, Ali Alavi, and C. J. Umrigar
DOI: 10.1021/acs.jctc.6b01028

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
Leon Freitag, Stefan Knecht, Celestino Angeli, and Markus Reiher
DOI: 10.1021/acs.jctc.6b00778

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory
Kristine Pierloot, Quan Manh Phung, and Alex Domingo
DOI: 10.1021/acs.jctc.6b01005

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
Max Schwilk, Qianli Ma, Christoph Köppl, and Hans-Joachim Werner
DOI: 10.1021/acs.jctc.7b00554

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
James McClain, Qiming Sun, Garnet Kin-Lic Chan, and Timothy C. Berkelbach
DOI: 10.1021/acs.jctc.7b00049

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction
Sarah R. Whittleton, A. Otero-de-la-Roza, and Erin R. Johnson
DOI: 10.1021/acs.jctc.6b00679
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