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Publications associées (28)

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A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

Oleg Boyarkine, Natalia Nagornova

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

American Chemical Society2017

Several Semiclassical Approaches to Time-resolved Spectroscopy

Jiri Vanicek

Ultrafast spectroscopy allows molecular dynamics to be resolved on the femtosecond time scale. Whereas such short time scales obviously pose any experimental challenges, they provide an opportunity for semiclassica methods, which are naturally suited for s ...

Swiss Chemical Soc2017

Path integral approach to the quantum fidelity amplitude

Jiri Vanicek

The Loschmidt echo is a measure of quantum irreversibility and is determined by the fidelity amplitude of an imperfect time-reversal protocol. Fidelity amplitude plays an important role both in the foundations of quantum mechanics and its applications, suc ...

Royal Soc2016

Evaluation and analysis of vibrationally resolved electronic spectra with ab initio semiclassical dynamics

Marius Wehrle

Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...

EPFL2015

An introduction to the problem of bridging quantum and classical dynamics

Sara Bonella

Simulating the exact quantum dynamics of realistic interacting systems is presently a task beyond reach but for the smallest of them, as the numerical cost for solving the time-dependent Schrodinger equation scales exponentially with the number of degrees ...

Springer Heidelberg2015

How to remove the spurious resonances from ring polymer molecular dynamics

Michele Ceriotti, Mariana Rossi Carvalho

Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical ...

Amer Inst Physics2014

A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

Basile Curchod

Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...

EPFL2013

Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

Jiri Vanicek, Miroslav Sulc

We recently showed that the dephasing representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. Šulc and J. Vaníček, Mol. Phys. 110, 945 (2012)]. Here, we fo ...

American Institute of Physics2013