Journal of Chemical Theory and Computation

Description:

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Papers reporting new theories, methodology, and/or important applications in quantum chemistry, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include:, advances in ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding.