Publications

Preprints

  • J. Roulet; S. Choi; J. Vaníček : Efficient geometric integrators for nonadiabatic quantum dynamics in the diabatic basisarXiv:1903.04946
  • S. Choi; J. Vaníček : Efficient geometric integrators for nonadiabatic quantum dynamics in the adiabatic basisarXiv:1902.04661

2019

Journal Articles

Single-Hessian thawed Gaussian approximation

T. Begušić; M. Cordova; J. Vaníček 

The Journal of Chemical Physics. 2019-04-19. DOI : 10.1063/1.5090122.

Efficient geometric integrators for nonadiabatic quantum dynamics in the adiabatic basis

S. Choi; J. Vanicek 

2019-02-14. 

Book Chapters

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.

2018

Journal Articles

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. DOI : 10.1063/1.5054586.

On-the-fly ab initio three thawed Gaussians approximation: a semiclassical approach to Herzberg-Teller spectra

T. Begušić; A. Patoz; M. Šulc; J. Vaníček 

Chemical Physics. 2018-08-03. DOI : 10.1016/j.chemphys.2018.08.003.

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation

A. Patoz; T. Begušić; J. Vaníček 

The Journal of Physical Chemistry Letters. 2018. DOI : 10.1021/acs.jpclett.8b00827.

Theses

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

K. Karandashev / J. Vanicek (Dir.)  

Lausanne: EPFL, 2018. DOI : 10.5075/epfl-thesis-8211.

2017

Journal Articles

Nonadiabatic effects in electronic and nuclear dynamics

M. P. Bircher; E. Liberatore; N. J. Browning; S. Brickel; C. Hofmann et al. 

Structural Dynamics. 2017. DOI : 10.1063/1.4996816.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

S. Antipov; S. Bhattacharyya; K. El Hage; Z-H. Xu; M. Meuwly et al. 

Structural Dynamics. 2017. DOI : 10.1063/1.4996559.

Kinetic isotope effects and how to describe them

K. Karandashev; Z-H. Xu; M. Meuwly; J. Vanicek; J. O. Richardson 

Structural Dynamics. 2017. DOI : 10.1063/1.4996339.