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

2020

16.09 Congratulations to Roya who passed her candidacy exam!
15.09 Congratulations to Jiri for being placed among the best reviewers of The Journal of Chemical Physics for 2019!
04.09 Our research on semiclassical evaluation of electronic coherences in molecules was announced in the news! Congratulations to Nikolay and Tomislav!
25.08 Tomislav won the best talk prize at SCS Fall Meeting 2020. Congratulations!
11.07 Our paper “On-the-fly ab initio semiclassical evaluation of electronic coherences in polyatomic molecules reveals a simple mechanism of decoherence” was accepted to Physical Review Letters. Congratulations to Nikolay and Tomislav!
22.06 Our paper “On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature” was published in The Journal of Chemical Physics and also selected as Editor’s Pick article. Congratulations to Tomislav!
02.03 Our paper “Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene” was published in Journal of Chemical Theory and Computation. Congratulations!

2019

19.12 Our paper “A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid” was published in The Journal of Chemical Physics and also selected as Editor’s Pick article. Congratulations to Choi!
07.11  Our papers “A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations” and “Accelerating equilibrium isotope effect calculations. II. Stochastic implementation of direct estimators” were published in The Journal of Chemical Physics. Congratulations to Konstantin!
01.11 Welcome to our new PhD students Zhan Tong Zhang and Eriks Kletnieks!
11.10 Our paper “Semiclassical analysis of the quantum instanton approximation” was published in The Journal of Chemical Physics. Congratulations to Christophe!
01.09 LCPT is excited to announce a one-time-only course on “Theory of nonlinear electronic and electronic-vibrational spectroscopies” given by Prof. Yoshitaka Tanimura (Kyoto University).
01.07 LCPT is happy to host Prof. Tucker Carrington (Queen’s University, Canada) for his sabbatical leave. Welcome!
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!

News archive

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

J. Vanicek; T. Begusic 

Molecular Spectroscopy and Quantum Dynamics; Elsevier, 2021. p. 199-229.

ISBN : 9780128172346

DOI : 10.1016/B978-0-12-817234-6.00011-8

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature

T. Begušić; J. Vaníček 

The Journal of Chemical Physics

2020-07-08

Vol. 153 , num. 2, p. 024105.

DOI : 10.1063/5.0013677

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

A. Prlj; T. Begušić; Z. T. Zhang; G. C. Fish; M. Wehrle et al. 

Journal of Chemical Theory and Computation

2020-03-02

Vol. 16 , num. 4, p. 2617-2626.

DOI : 10.1021/acs.jctc.0c00079

Instanton theory of ground-state tunneling splittings with general paths

M. Erakovic; C. L. Vaillant; M. T. Cvitas 

Journal Of Chemical Physics

2020-02-28

Vol. 152 , num. 8, p. 084111.

DOI : 10.1063/1.5145278

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

S. Choi; J. Vaníček 

The Journal of Chemical Physics

2019-12-16

Vol. 151 , num. 23, p. 234102.

DOI : 10.1063/1.5127856

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

C. L. Vaillant; D. J. Wales; S. C. Althorpe 

Journal Of Physical Chemistry Letters

2019-11-21

Vol. 10 , num. 22, p. 7300-7304.

DOI : 10.1021/acs.jpclett.9b02951

Semiclassical analysis of the quantum instanton approximation (vol 151, 144111, 2019)

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

Journal Of Chemical Physics

2019-11-14

Vol. 151 , num. 18, p. 189902.

DOI : 10.1063/1.5133748

Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

S. Weissenseel; N. A. Drigo; L. G. Kudriashova; M. Schmid; T. Morgenstern et al. 

Journal Of Physical Chemistry C

2019-11-14

Vol. 123 , num. 45, p. 27778-27784.

DOI : 10.1021/acs.jpcc.9b08269