LCPT

Quantum and semiclassical molecular dynamicsStatistical mechanicsStatistical biophysics and bioinformaticsChemical kineticsSemiclassical approximationsEfficient numerical algorithmsDecoherence and quantum fidelityMicroRNA target predictions

Open positions

We usually have open master, Ph. D., and postdoctoral positions in theoretical chemical physics and bioinformatics. For details, follow the link.

NEWS

2019

17.06 Roya Fereidani has joined our group as a Ph.D. student. Welcome!
01.06 Lipeng Chen joined our group as a postdoc. He is coming from Technische Universität München where he worked with Prof. Wolfgang Domcke. Welcome!
01.06 Our papers “Efficient geometric integrators for nonadiabatic quantum dynamics. I and II” were published in The Journal of Chemical Physics. Congratulations to Choi and Julien!
24.04 Our paper “Single-Hessian thawed Gaussian approximation” was published in The Journal of Chemical Physics. Congratulations to Tomislav and Manuel!
24.04 Tomislav Begusic received the 2019 Chemistry Travel Award by SCNAT and SCS. The award is intended for the ISTCP conference in Tromso, where he will present the title “Single-Hessian thawed Gaussian approximation: The missing rung on the ladder”. Congratulations, Tom!
27.02 Our paper “On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra” was published in The Journal of Chemical Physics. Congratulations to Tomislav and Julien!

2018

28.09 Christophe Vaillant joined our group for a postdoc. Welcome, Christophe!
28.09 Nikolay Golubev has been selected as one of six recipients of a 2018 Branco Weiss Fellowship, a fellowship for outstanding postdoctoral researchers awarded by the ETH Zurich (for more details see the EPFL announcement). Congratulations, Nikolay!
30.08 Our paper “On-the-fly ab initio three thawed Gaussians approximation: a semiclassical approach to Herzberg-Teller spectra” was accepted for publication in Chemical Physics. Congratulations!
22.06 Konstantin Karandashev won the WILEY “Computations in Chemistry” poster prize at 16th International Congress of Quantum Chemistry. Congratulations, Konstantin!

01.05 After finishing his Ph.D in the Cederbaum’s group at Heidelberg University, Germany, Nikolay Golubev joined our group for a postdoc. Welcome, Nikolay!
13.04 Tomislav’s paper on “On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation” was published in J. Phys. Chem. Lett. Congratulations!
01.03 After finishing his Ph.D in the Corminbouef’s group, Antonio Prlj joined our group for a postdoc. Welcome, Antonio!
09.01 A big collaborative review on “Nonadiabatic effects in electronic and nuclear dynamics”, which includes contributions from our group, was published in Structural Dynamics! Congratulations to Jiri!
08.01 A collaborative review on “Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches” written with Roethlisberger and Meuwly groups was published in Structural Dynamics! Congratulations to Sergey and Jiri!

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

K. Karandashev; J. Vaníček 

The Journal of Chemical Physics

2019-11-07

Vol. 151 , num. 17, p. 174116.

DOI : 10.1063/1.5124469

Semiclassical analysis of the quantum instanton approximation

C. L. Vaillant; M. J. Thapa; J. Vaníček; J. O. Richardson 

The Journal of Chemical Physics

2019-10-11

Vol. 151 , num. 14, p. 144111.

DOI : 10.1063/1.5123800

Accelerating equilibrium isotope effect calculations. II. Stochastic implementation of direct estimators

K. Karandashev; J. Vaníček 

The Journal of Chemical Physics

2019-10-07

Vol. 151 , num. 13, p. 134116.

DOI : 10.1063/1.5124995

Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians

J. Vanicek; T. Begusic 

Molecular Spectroscopy and Quantum Dynamics; Elsevier, 2019-09-01.

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

J. Roulet; S. Choi; J. Vanicek 

The Journal of Chemical Physics

2019-05-28

Vol. 150 , num. 20, p. 204113.

DOI : 10.1063/1.5094046

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

S. Choi; J. Vanicek 

The Journal of Chemical Physics

2019-05-28

Vol. 150 , num. 20, p. 204112.

DOI : 10.1063/1.5092611

Single-Hessian thawed Gaussian approximation

T. Begušić; M. Cordova; J. Vaníček 

The Journal of Chemical Physics

2019-04-19

Vol. 150 , num. 15, p. 154117.

DOI : 10.1063/1.5090122

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

T. Begusic; J. Roulet; J. Vanicek 

Journal Of Chemical Physics

2018-12-28

Vol. 149 , num. 24, p. 244115.

DOI : 10.1063/1.5054586