Journal of Chemical Theory and Computation

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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 The Journal welcomes submissions that include advances in theory, methodology, and data science with applications to compelling problems in chemistry and materials science. The Journal does not consider papers on the following topics: Straightforward applications on only single-class systems of well-established methods, including DFT, traditional wave function theories, and molecular dynamics.</pre><div class="alert alert-warning"> Last updated by <a href="/researcher/1">Dou Sun</a> in 2024-08-01</div> </div> </div>  <div class="portlet" id="yw3"> <div class="portlet-decoration"> <div class="portlet-title"><i class="icon icon-file"></i> Related Journals</div> </div> <div class="portlet-content"> <div class="hidden-phone"> <div id="yw4" class="grid-view"> <table class="table table-hover table-striped table-bordered table-condensed"> <thead> <tr> <th id="yw4_c0">CCF</th><th id="yw4_c1">Full Name</th><th id="yw4_c2">Impact Factor</th><th id="yw4_c3">Publisher</th><th id="yw4_c4">ISSN</th></tr> </thead> <tbody> <tr class="odd"> <td></td><td><a href="/journal/952">Journal of Object Technology</a></td><td></td><td>EtH Zurich</td><td>1660-1769</td></tr> <tr 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Journal of Chemical Theory and Computation