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. Perspectives are interpretive accounts on subjects of current interest in the chemical theory and computational field. Perspectives are the intended forum for experts to present their viewpoints on emerging or active areas of research that affect the research community practices.
For example, manuscripts that introduce new concepts, proposing original models, offering the author’s interpretation of statistical trends, are published as Perspectives. Here is a compilation of our highly read Perspectives:
Theory of Adaptive Optimization for Umbrella Sampling
J. Chem. Theory Comput., 2014, 10 (7), pp 2719–2728
DOI: 10.1021/ct500504g
***
Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange
J. Chem. Theory Comput., 2014, 10 (7), pp 2738–2750
DOI: 10.1021/ct500175m
***
Evaluation of CM5 Charges for Condensed-Phase Modeling
J. Chem. Theory Comput., 2014, 10 (7), pp 2802–2812
DOI: 10.1021/ct500016d
***
Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms
J. Chem. Theory Comput., 2011, 7 (8), pp 2335–2345
DOI: 10.1021/ct200290m
***
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
J. Chem. Theory Comput., 2011, 7 (10), pp 3027–3034
DOI: 10.1021/ct200106a
***
