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V International Conference on Technical Chemistry: From Theory to Praxis
Technical Chemistry Theory Praxis
2016/7/26
Institute of Technical Chemistry of Ural Branch of the RAS announces its biannual International Conference “Technical Chemistry: from Theory to Praxis”. The Conference, hosted by Institute of Technica...
Electric Fields at the Active Site of an Enzyme:Direct Comparison of Experiment with Theory
Humans Nitriles Enzyme Inhibitors Spectrophotometry, Infrared Spectrum Analysis Circular Dichroism Electricity Protein Conformation Protein Structure,Tertiary Protein Folding
2016/5/24
The electric fields produced in folded proteins influence nearly every aspect of protein function. We present a vibrational spectroscopy technique that measures changes in electric field at a specific...
A Theory of Intervalence Band Stark Effects
urea aggregation temperature effect orientational distribution
2016/5/24
The response of an intervalence band to an applied electric field, called an intervalence band Stark effect, is considered in detail. Because the application of an electric field to a symmetric mixed-...
Probing Excited State Electron Transfer by Resonance Stark Spectroscopy.II.Theory and Application
Excited State Electron Resonance Stark Spectroscopy Theory Application
2016/5/23
A theory of the resonance Stark effect data reported in part 1 (preceding paper in this issue) is developed. The model used involves a weak charge resonance interaction between the excited state of an...
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
Theory of polarizable liquid crystals: Optical birefringence
polarizable liquid crystals Optical birefringence
2014/9/24
The theory of polarizable anisotropic fluids is developed on the basis of a model fluid consisting of anisotropic Drude oscillators with embedded permanent dipoles. A matrix theory is developed. The d...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
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...
Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
Effect of discontinuities Kohn-Sham-based chemical reactivity theory Fukui function
2012/2/29
We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relax...
Density Functional Resonance Theory: complex density functions, convergence, orbital energies, and functionals
Density Functional Resonance Theory complex density functions convergence orbital energies functionals
2012/2/29
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are s...
Accuracy of second order perturbation theory in the polaron and variational polaron frames
second order perturbation theory in the polaron variational polaron frames
2014/9/24
In the study of open quantum systems, the polaron transformation has recently attracted a renewed interest as it offers the possibility to explore the strong system-bath coupling regime. Despite this ...
Stochastic theory of large-scale enzyme-reaction networks: Finite copy number corrections to rate equation models
Stochastic theory large-scale enzyme-reaction networks Finite copy number corrections
2011/8/18
Abstract: Chemical reactions inside cells occur in compartment volumes in the range of atto- to femtolitres. Physiological concentrations realized in such small volumes imply low copy numbers of inter...
Nonadditive hard-sphere fluid mixtures. A simple analytical theory
Nonadditive hard-sphere fluid mixtures simple analytical theory Statistical Mechanics
2011/8/18
Abstract: We construct a non-perturbative fully analytical approximation for the thermodynamics and the structure of non-additive hard-sphere fluid mixtures. The method essentially lies in a heuristic...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
Generic Mechanism of Optimal Energy Transfer Efficiency: A Scaling Theory of the Mean First-Passage Time in Exciton Systems
Energy Transfer Efficiency A Scaling Theory Mean First-Passage Time in Exciton Systems
2014/9/24
An asymptotic scaling theory is presented using the conceptual basis of trapping-free subspace (i.e., orthogonal subspace) to establish the generic mechanism of optimal efficiency of excitation energy...