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Protein Relaxation Dynamics in Human Myoglobin
Protein Relaxation Dynamics Human Myoglobin
2016/5/23
Transient absorption spectra in the Soret region have been measured following the photolysis of human MbCO in 75%(w/w) glycerol:water at 250, 270, and 290 K. The peak of the transient difference spect...
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...
Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence
Ehrenfest dynamics purity non-preserving necessary ingredient decoherence Chemical Physics
2012/5/28
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. We claim that the evolution of a statistical Ehrenfe...
Making the best of mixed-field orientation of polar molecules: A recipe for achieving adiabatic dynamics in an electrostatic field combined with laser pulses
mixed-field orientation of polar molecules recipe adiabatic dynamics electrostatic field laser pulses Chemical Physics
2012/4/24
We have experimentally and theoretically investigated the mixed-field orientation of rotational-state-selected OCS molecules and we achieve strong degrees of alignment and orientation. The applied mod...
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics Study First Steps Guanine-Damage Free Hydroxyl Radicals Solution
2012/2/29
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Thermal instability and runaway criteria: the dangers of disregarding dynamics
Thermal runaway Stability analysis Oscillatory thermal instability
2012/2/29
Two exemplary exothermic processes, synthesis of nitroglycerine in a continuous stirred tank reactor (CSTR) and synthesis of the explosive RDX in a CSTR, are used to demonstrate the dangers of ignorin...
Ultrafast Dynamics Through Conical Intersections in 2,6-dimethylpyridine Studied with Time-resolved Photoelectron Imaging
2 6-dimethylpyridine Photoelectron imaging Conical intersection Internal conversion Time-resolved spectroscopy
2012/4/5
The ultrafast dynamics through conical intersections in 2,6-dimethylpyridine has been stud-ied by femtosecond time-resolved photoelectron imaging coupled with time-resolved mass spectroscopy. Upon abs...
All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution
All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond
2012/4/5
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
Detailed study of dissipative quantum dynamics of K-2 attached to helium nanodroplets
K-2 helium nanodroplets
2011/9/9
We thoroughly investigate vibrational quantum dynamics of dimers attached to He droplets motivated by recent measurements with K2 [1]. For those femtosecond pump-probe experiments, crucial observed fe...
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide
2012/4/5
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...