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Charge Delocalization in the Special-Pair Radical Cation of Mutant Reaction Centers of Rhodobacter Sphaeroides from Stark Spectra and Nonadiabatic Spectral Simulations
Rhodobacter sphaeroides Cations Spectrophotometry Spectroscopy, Fourier Transform Infrared Mutagenesis,Site-Directed Absorption Dimerization Oxidation-Reduction Mutation Electrochemistry
2016/5/24
Stark and absorption spectra for the hole-transfer band of the bacteriochlorophyll special pair in the wild-type and L131LH, M160LH, and L131LH/M160LH mutants of the bacterial reaction center of Rhodo...
Noncanonical statistics of a spin-boson model: Theory and exact Monte Carlo simulations
Non Canonical statistics a spin-boson model Theory exact Monte Carlo simulations
2014/9/24
Equilibrium canonical distribution in statistical mechanics assumes weak system-bath coupling (SBC). In real physical situations this assumption can be invalid, and equilibrium quantum statistics of t...
Simulations of a micro-PET System based on Liquid Xenon
micro-PET System Liquid Xenon Simulations PET images
2011/8/11
Abstract: The imaging performance of a high-resolution preclinical PET system employing liquid xenon as the gamma ray detection medium was simulated. The arrangment comprises a ring of detectors consi...
Atomistic simulations of electrolyte solutions and hydrogels with explicit solvent models
Atomistic simulations electrolyte solutions hydrogels explicit solvent models
2011/8/11
Abstract: Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containi...
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Shock wave Molecular Dynamics BKS potential Quartz
2011/8/4
Abstract: Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer ...
Coarse-grained Simulations of Chemical Oscillation in Lattice Brusselator System
Chemical oscillation Coarse-grained Kinetic Monte Carlo
2012/4/5
The oscillation behavior of a two-dimension lattice-gas Brusselator model was investigated. We have adopted a coarse-grained kinetic Monte Carlo (CG-KMC) procedure, where m￡m microscopic lattice sites...
Scaling and universality of inherent structure simulations
Scaling universality inherent structure simulations
2014/9/24
In this paper we explore the inherent structures(IS)approach to the dynamics of the East constrained kinetic Ising model. The inherent structures do not capture the nature of the dynamics of many quan...