The Journal of Chemical Theory and Computation is a bi-weekly peer-reviewed journal that publishes papers on new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications.

Specific topics include but are not limited to:

Advances in ab initio quantum mechanics, density functional theory
Molecular dynamics and Monte Carlo simulations
Ab initio dynamics for chemical reactions
Solvation models
QM/MM methods for complex chemical processes
New theories for quantum computers and their chemical applications
Artificial Intelligence, machine learning, data science for chemical theory and computation
Computational chemistry packages that present innovative methods
Design and properties of new materials and bio-molecular systems
Novel theories and applications in surface science
Biomolecular dynamics for protein folding/phase separation

Articles
Perspectives
Letters

William L. Jorgensen
Department of Chemistry
Yale University
Editor's Office: (203) 432-4118
E-mail: jorgensen-office@jctc.acs.org
Gustavo E. Scuseria
Department of Chemistry, MS-60
Rice University
Editor's Office: (713) 348-5336
E-mail: scuseria-office@jctc.acs.org
Associate Editors
Laura Gagliardi
University of Minnesota
Department of Chemistry,University of Minnesota
E-mail: gagliardi-office@jctc.acs.org
Jiali Gao
Jilin University, China;
University of Minnesota
E-mail: gao-office@jctc.acs.org
Ursula Röthlisberger
Swiss Federal Institute of Technology (EPFL)
E-mail: epfl-office@jctc.acs.org
H. Bernhard Schlegel
Wayne State University
E-mail: schlegel-office@jctc.acs.org
Marco De Vivo
Istituto Italiano di Tecnologia
devivo-office@jctc.acs.org