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Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
Enzymatic reactions are integral components in many biological functions and malfunctions. The iconic structure of each reaction path for elucidating the reaction mechanism in details is theExpand
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Chapter 5:Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations
Proton, hydride and hydrogen-atom transfer reactions are ubiquitous in biological processes,1 and because of their relatively small mass, zero-point energy and quantum tunnelling are significant inExpand
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Review of Feynman’s Path Integral in Quantum Statistics: from the Molecular Schrödinger Equation to Kleinert’s Variational Perturbation Theory
Feynman’s path integral reformulates the quantum Schrodinger differential equation to be an integral equation. It has been being widely used to compute internuclear quantum-statistical effects onExpand
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Developing a Systematic Approach for Ab Initio Path-Integral Simulations
An ultimate level of theory in molecular simulations [e.g., molecular dynamics (MD) and Monte Carlo (MC) simulations], which can accurately reproduce or even predict many experimental values, shouldExpand
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Measurement of second-order nonlinear optical response of molecules by hyper-Rayleigh scattering (HRS) is often affected by the presence of two-photon excited fluorescence. For crystal violet weExpand
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Bond-length-alternation and the hyperpolarizabilities of a charged soliton in polyenic chains
Nonlinear optical responses of a charged soliton were studied using a model charged polyenic chain. It was found that simple derivative relations exist between the spatial profile of theExpand
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Long chain-length behaviors of optical nonlinearities of substituted polyenic chains with charged topological defects
The long chain-length behaviors of the static polarizability α and second hyperpolarizability γ of species of polyenic chains with various combinations of donor–acceptor substitutions and chargedExpand
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Electronic state of nitrogen containing polypyridine at the interfaces with model sulfonic acid containing polymer and molecule
We present results of an X-ray photoelectron spectroscopy (XPS) study of the interfaces between polypyridine (PPy) and model sulfonic acid containing polymer and molecule. We show that the N Is levelExpand
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