TAF12 Recruits Gadd45a and the Nucleotide Excision Repair Complex to the Promoter of rRNA Genes Leading to Active DNA Demethylation

Many studies have detailed the repressive effects of DNA methylation on gene expression. However, the mechanisms that promote active demethylation are just...

KM Schmitz，N Schmitt，U Hoffmannrohrer，... - 《Molecular Cell》

Mixed quantum-classical equilibrium

We present an analysis of the equilibrium limits of the two most widely used approaches for simulating the dynamics of molecular systems that combine both ...

PV Parandekar，JC Tully - 《Journal of Chemical Physics》

Semiclassical initial value treatments of atoms and molecules.

This review describes some developments in the theory and application of the semiclassical initial representation for the treatment of the dynamical and st...

Kay，G Kenneth - 《Annual Review of Physical Chemistry》

Nonstationary Electronic States and Site-Selective Reactivity

An efficient route to the site-selective reactivity of electronically excited states of multicentered molecules is discussed. In the first stage the migration of the electronic excitation occurs. This can operate over an extensive range ...

R Weinkauf，EW Schlag，TJ Martinez，... - 《Journal of Physical Chemistry A》

Applying Direct Molecular Dynamics to Non-Adiabatic Systems

Summary In large molecules, the electronic ground-state and the first excited state are degenerate in many nuclear configurations. At these configurations,...

GA Worth，MA Robb - John Wiley & Sons, Ltd

The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems

The paper reviews the new coupled coherent states (CCS) technique for solution of the time-dependent Schrdinger equation in phase space, as a method for si...

DV Shalashilin，MS Child - 《Chemical Physics》

Multiconfigurational system-bath dynamics using Gaussian wave packets: Energy relaxation and decoherence induced by a finite-dimensional bath

The quantum dynamics of an anharmonic oscillator coupled to a bath of up to 60 harmonic oscillators is investigated by a new multiconfigurational hybrid me...

I Burghardt，M Nest，GA Worth - 《Journal of Chemical Physics》

Simulating quantum dynamics in classical environments

Methods for simulating the dynamics of composite systems, where part of the system is treated quantum mechanically and its environment is treated classical...

A Sergi，DM Kernan，G Ciccotti，... - 《Theoretical Chemistry Accounts》

The transfer of energy between electrons and ions in solids

In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important expe...

AP Horsfield，DR Bowler，H Ness，...

Thermal effects in the ultrafast photoinduced electron transfer from a molecular donor anchored to a semiconductor acceptor

A nonadiabatic molecular dynamics (MD) simulation of the photoinduced electron transfer (ET) from a molecular electron donor to the TiO2 semiconductor acce...

W Stier，OV Prezhdo - 《Israel Journal of Chemistry》