搜索结果: 1-15 共查到“化学 H-systems”相关记录46条 . 查询时间(0.25 秒)
Academy of Mathematics and Systems Science, CAS Colloquia & Seminars：Computation and Design of Electrochemical Energy Storage Materials
电化学 储能材料 计算设计
2023/4/25
The key to electrochemical energy storage systems such as Li/Na-ion batteries is materials. The traditional method for exploring new materials is trial-and-error, which often takes a dozen years durin...
Academy of Mathematics and Systems Science, CAS Colloquia & Seminars：Quasi-invariant theorem on the Gaussian path space
高斯路径 空间 准不变定理
2023/4/27
In this talk, we will first introduce a class of Gaussian processes, and prove the quasi-invariant theorem with respect to the Gaussian Wiener measure, which is the law of the associated Gaussian proc...
Stark Spectroscopy of Mixed-Valence Systems
Stark spectroscopy reaction centre mixed valence intervalence charge transfer Creutz–Taube ion
2016/5/25
Many mixed-valence systems involve two or more states with different electric dipole moments whose magnitudes depend upon the charge transfer distance and the degree of delocalization; these systems c...
The Role of the Distal and Proximal Protein Environments in Controlling the Ferric Spin State and in Stabilizing Thiolate Ligation in Heme Systems:Thiolate Adducts of the Myoglobin H93G Cavity Mutant
salicylic alcohols hydrogen bonds quantum chemistry
2016/5/23
Recently, heme protein cavity mutants have been engineered in which the proximal coordinating amino acid has been replaced by a smaller, noncoordinating residue leaving a cavity that can be filled by ...
The effects of applied electric fields on the absorption or emission spectrum of a molecule is known as Stark Spectroscopy. This method probes the movement of charge associated with optical excitation...
Distance Dependence of Electron-Transfer Reactions in Organized Systems:The Role of Superexchange and Non-Condon Effects in Photosynthetic Reaction Centers
Distance Dependence Electron-Transfer Reactions Organized Systems Superexchange Non-Condon Photosynthetic Reaction Centers
2016/5/23
Extremely long distance electron transfer is observed in some photosynthetic reaction centers. For several charge recombination reactions, the rate appears to fall off much more slowly with distance t...
Electric Field Modulation of Electron Transfer Reaction Rates in Isotropic Systems:Long-Distance Charge Recombination in Photosynthetic Reaction Centers
CORROSION PRODUCT NICKEL FERRITE MAGNETITE PH SOLUBILITY PWR STEAM GENERATORS
2016/5/23
A general method is demonstrated for experimentally obtaining the rate constant of electron transfer as a function of the free energy of the reaction in nonoriented systems. An external electric field...
FLEXIBLE TETHERS IN MULTI-CHROMOPHORIC SYSTEMS: LINKING PHOTOPHYSICS WITH ASSEMBLY
Flexible Tethers Photophysics Assembly
2014/11/20
Aggregation and folding events in conjugated polymers have a dramatic effect on the photophysics, and in turn, the efficiency of said species in organic electronic devices. The factors that lead to tw...
Coherent quantum transport in disordered systems: II. Temperature dependence of carrier diffusion coefficients from the time-dependent wavepacket diffusion method
time-dependent wavepacket diffusion carrier diffusion coefficient static and dynamic disorder band-like to hopping-type transport
2014/9/24
The time-dependent wavepacket diffusion method for carrier quantum dynamics (Zhong and Zhao 2013J. Chem. Phys.138014111), a truncated version of the stochastic Schrödinger equation/wavefunction a...
A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems
A hybrid stochastic hierarchy equations low temperature dynamics non-Markovian open quantum systems
2014/9/24
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low ...
Coherent quantum transport in disordered systems: I. The influence of dephasing on the transport properties and absorption spectra on one-dimensional systems
quantum transport in disordered systems dephasing on the transport properties absorption spectra one-dimensional systems
2014/9/24
Excitonic transport in static-disordered one dimensional systems is studied in the presence of thermal fluctuations that are described by the Haken–Strobl–Reineker model. For short times, non-diffusiv...
Efficient energy transfer in light-harvesting systems: Quantum-classical comparison, flux network, and robustness analysis
Efficient energy transfer light-harvesting systems Quantum-classical comparison flux network robustness analysis
2014/9/24
Following the calculation of optimal energy transfer in thermal environment in our first paper [J. L. Wu, F. Liu, Y. Shen, J. S. Cao, and R. J. Silbey, New J. Phys.12,105012(2010)],fullquantum dynamic...
Nonadiabatic Dynamics in Open Quantum-Classical Systems: Forward-Backward Trajectory Solution
Nonadiabatic Dynamics Open Quantum-Classical Systems Forward-Backward Trajectory Solution Chemical Physics
2012/5/29
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-cla...
Conjugation in hydrogen-bonded systems
molecular clusters electron density distribution hydrogen bonds conjugation cooperativity
2012/4/19
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma...
Error analysis of free probability approximations to the density of states of disordered systems
Massachusetts Institute of Technology
2012/2/29
Theoretical studies of localization, anomalous diffusion and ergodicity breaking require solving the electronic structure of disordered systems. We use free probability to approximate the ensemble- av...