Quantum and semiclassical molecular dynamics with applications to ultrafast spectroscopy
nonadiabatic dynamics [19,28,31]
on-the-fly ab initio quantum and semiclassical dynamics [31,33]
ultrafast time-resolved spectroscopy [22,29,32,33,CDRP]
accuracy of quantum molecular dynamics on approximate potential energy surfaces [15,18,32]
Statistical biophysics and bioinformatics
prediction of genes regulated by microRNAs [13,21,27,30]
MicroRNA target predictions of PACCMIT are now available on our website:
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Semiclassical approximations
Gaussian Dephasing Representation (GDR) [32]
Cellular Dephasing Representation (CDR) and prefactor correction (CDRP) [29,CDRP]
Multiple-Surface Dephasing Representation (MSDR) [19,28]
Dephasing Representation (DR) [5,7,8,11,15,18,22,24]
Replacement Manifolds [2,3,4,6]
Chemical kinetics
kinetic isotope effects [9,10,12,16,20,23,Meuwly_2013,book chapter]
deviations from the Arrhenius law due to quantum effects [16,17,23,book chapter]
Statistical mechanics
equilibrium isotope effects from Feynman path integrals [14,16,23,Marcin_2013,book chapter]
Efficient numerical algorithms
trajectory-based methods for quantum dynamics [7,8,11,15,19,22,24,25,29,32]
efficient estimators in Path Integral Monte Carlo and Molecular Dynamics [10,12,14,17]
nonuniform mesh method for multidimensional quantum Hamiltonians [Alberto_arxiv]
role of sampling in evaluating classical time autocorrelation functions [Tomas_2013]
Decoherence and quantum fidelity
Dephasing Representation of quantum fidelity [7,8,11,15,18,19,22,24,25,28,29,32,33,CDRP]
Nonlinear dynamics and quantum chaos
homoclinic tangle, uniform semiclassical methods [2,3,4]