List of research areas

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:

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]