Literature DB >> 23298242

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.

Scott Habershon1, David E Manolopoulos, Thomas E Markland, Thomas F Miller.   

Abstract

This article reviews the ring-polymer molecular dynamics model for condensed-phase quantum dynamics. This model, which involves classical evolution in an extended ring-polymer phase space, provides a practical approach to approximating the effects of quantum fluctuations on the dynamics of condensed-phase systems. The review covers the theory, implementation, applications, and limitations of the approximation.

Entities:  

Year:  2013        PMID: 23298242     DOI: 10.1146/annurev-physchem-040412-110122

Source DB:  PubMed          Journal:  Annu Rev Phys Chem        ISSN: 0066-426X            Impact factor:   12.703


  27 in total

1.  Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

Authors:  Lindsay Orr; Lisandro Hernández de la Peña; Pierre-Nicholas Roy
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  Perspective: Quantum mechanical methods in biochemistry and biophysics.

Authors:  Qiang Cui
Journal:  J Chem Phys       Date:  2016-10-14       Impact factor: 3.488

3.  An extension of stochastic hierarchy equations of motion for the equilibrium correlation functions.

Authors:  Yaling Ke; Yi Zhao
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

4.  Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.

Authors:  J Gao
Journal:  Methods Enzymol       Date:  2016-07-22       Impact factor: 1.600

Review 5.  Hydrogen tunneling in enzymes and biomimetic models.

Authors:  Joshua P Layfield; Sharon Hammes-Schiffer
Journal:  Chem Rev       Date:  2013-12-20       Impact factor: 60.622

6.  Path integral molecular dynamics for bosons.

Authors:  Barak Hirshberg; Valerio Rizzi; Michele Parrinello
Journal:  Proc Natl Acad Sci U S A       Date:  2019-10-07       Impact factor: 11.205

Review 7.  Quantum effects in complex systems: summarizing remarks.

Authors:  Sharon Hammes-Schiffer
Journal:  Faraday Discuss       Date:  2019-12-16       Impact factor: 4.008

8.  Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies.

Authors:  A Simon; M Rapacioli; G Rouaut; G Trinquier; F X Gadéa
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2017-04-28       Impact factor: 4.226

9.  The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid water.

Authors:  Ying Yuan; Jicun Li; Xin-Zheng Li; Feng Wang
Journal:  J Chem Phys       Date:  2018-05-14       Impact factor: 3.488

10.  Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.

Authors:  Nikolay V Plotnikov; B Ram Prasad; Suman Chakrabarty; Zhen T Chu; Arieh Warshel
Journal:  J Phys Chem B       Date:  2013-05-30       Impact factor: 2.991

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