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Literature DB >> 15870209

Quantum dynamics of complex molecular systems.

Abstract

This Perspective presents a broad overview of the present status of theoretical capabilities for describing quantum dynamics in molecular systems with many degrees of freedom, e.g., chemical reactions in solution, clusters, solids, or biomolecular environments.

Mesh：

Year: 2005 PMID： 15870209 PMCID： PMC1100740 DOI： 10.1073/pnas.0408043102

Source DB: PubMed Journal: Proc Natl Acad Sci U S A ISSN： 0027-8424 Impact factor: 11.205

10 in total

Review 1. Quantum mechanical methods for enzyme kinetics.

Authors: Jiali Gao; Donald G Truhlar
Journal: Annu Rev Phys Chem Date: 2001-10-04 Impact factor: 12.703

2. A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism.

Authors: Qiang Shi; Eitan Geva
Journal: J Chem Phys Date: 2004-08-22 Impact factor: 3.488

3. Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.

Authors: Ian R Craig; David E Manolopoulos
Journal: J Chem Phys Date: 2004-08-22 Impact factor: 3.488

4. Critical evaluation of approximate quantum decoherence rates for an electronic transition in methanol solution.

Authors: László Turi; Peter J Rossky
Journal: J Chem Phys Date: 2004-02-22 Impact factor: 3.488

5. Quantum tunneling dynamics in multidimensional systems: a matching-pursuit description.

Authors: Yinghua Wu; Victor S Batista
Journal: J Chem Phys Date: 2004-07-22 Impact factor: 3.488

6. Quantum initial value representation simulation of water trimer far infrared absorption spectrum.

Authors: D V Shalashilin; M S Child; D C Clary
Journal: J Chem Phys Date: 2004-03-22 Impact factor: 3.488

7. Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights.

Authors: Jae Gil Kim; Yoshifumi Fukunishi; Akinori Kidera; Haruki Nakamura
Journal: J Chem Phys Date: 2004-09-22 Impact factor: 3.488

8. Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase.

Authors: Mats H M Olsson; Per E M Siegbahn; Arieh Warshel
Journal: J Am Chem Soc Date: 2004-03-10 Impact factor: 15.419

9. A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium.

Authors: Tyler D Hone; Gregory A Voth
Journal: J Chem Phys Date: 2004-10-01 Impact factor: 3.488

10. Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space.

Authors: Yi Zhao; Takeshi Yamamoto; William H Miller
Journal: J Chem Phys Date: 2004-02-15 Impact factor: 3.488