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      Perspective: Computer simulations of long time dynamics.

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      The Journal of chemical physics
      AIP Publishing

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          Abstract

          Atomically detailed computer simulations of complex molecular events attracted the imagination of many researchers in the field as providing comprehensive information on chemical, biological, and physical processes. However, one of the greatest limitations of these simulations is of time scales. The physical time scales accessible to straightforward simulations are too short to address many interesting and important molecular events. In the last decade significant advances were made in different directions (theory, software, and hardware) that significantly expand the capabilities and accuracies of these techniques. This perspective describes and critically examines some of these advances.

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          Statistical mechanics of isomerization dynamics in liquids and the transition state approximation

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            General purpose molecular dynamics simulations fully implemented on graphics processing units

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              Current Status of Transition-State Theory

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                Author and article information

                Journal
                J Chem Phys
                The Journal of chemical physics
                AIP Publishing
                1089-7690
                0021-9606
                Feb 14 2016
                : 144
                : 6
                Affiliations
                [1 ] Department of Chemistry, The Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
                Article
                10.1063/1.4940794
                4752541
                26874473
                da819c48-531c-4fa7-84ca-ed7b84afeb6d
                History

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