Publications de Miroslav Sulc | EPFL Graph Search

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

Jiri Vanicek, Aurélien Kevin Fabrice Patoz, Miroslav Sulc, Tomislav Begusic

2018

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Marius Wehrle, Jiri Vanicek, Miroslav Sulc

Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...

American Institute of Physics2014

Searching the coding region for microRNA targets

Jiri Vanicek, Ray Marcel Marin Florez, Miroslav Sulc

Finding microRNA targets in the coding region is difficult due to the overwhelming signal encoding the amino acid sequence. Here, we introduce an algorithm (called PACCMIT-CDS) that finds potential microRNA targets within coding sequences by searching for ...

2013

Improving the accuracy and efficiency of time-resolved electronic spectra calculations: Cellular dephasing representation with a prefactor

Jiri Vanicek, Miroslav Sulc, David Eduardo Zambrano Ramirez

Time-resolved electronic spectra can be obtained as the Fourier transform of a special type of time correlation function known as fidelity amplitude, which, in turn, can be evaluated approximately and efficiently with the dephasing representation. Here we ...

American Institute of Physics2013

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

Accelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation

Jiri Vanicek, Miroslav Sulc

Dephasing representation of fidelity, also known as the phase averaging method, can be considered as a special case of Miller's linearized semiclassical initial value representation and belongs among the most efficient approximate semiclassical approaches ...

Taylor & Francis2012

Accelerating Calculations of Ultrafast Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods

Marius Wehrle, Jiri Vanicek, Miroslav Sulc

We explore three specific approaches for speeding up the calculation of quantum time correlation functions needed for time-resolved electronic spectra. The first relies on finding a minimum set of sufficiently accurate electronic surfaces. The second incre ...

2011