Articles with public access mandates - Tomislav BegušićLearn more
Available somewhere: 17
Turbomole: Today and tomorrow
YJ Franzke, C Holzer, JH Andersen, T Begušić, F Bruder, S Coriani, ...
Journal of Chemical Theory and Computation 19 (20), 6859-6890, 2023
Mandates: US National Science Foundation, US Department of Energy, German Research …
Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance
T Begušić, J Gray, GKL Chan
Science Advances 10 (3), eadk4321, 2024
Mandates: Swiss National Science Foundation
Single-Hessian thawed Gaussian approximation
T Begušić, M Cordova, J Vaníček
The Journal of chemical physics 150 (15), 154117, 2019
Mandates: European Commission
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 9 (9), 2367-2372, 2018
Mandates: Swiss National Science Foundation, European Commission
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
T Begušić, J Vaníček
The Journal of Chemical Physics 153 (2), 024105, 2020
Mandates: European Commission
On-the-fly ab initio semiclassical evaluation of electronic coherences in polyatomic molecules reveals a simple mechanism of decoherence
NV Golubev, T Begušić, J Vaníček
Physical Review Letters 125, 083001, 2020
Mandates: Swiss National Science Foundation
Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
A Prlj, T Begušić, ZT Zhang, GC Fish, M Wehrle, T Zimmermann, S Choi, ...
Journal of chemical theory and computation 16 (4), 2617-2626, 2020
Mandates: Swiss National Science Foundation, European Commission
On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
T Begušić, J Roulet, J Vaníček
The Journal of chemical physics 149 (24), 244115, 2018
Mandates: Swiss National Science Foundation, European Commission
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
T Begušić, J Vaníček
The Journal of Chemical Physics 153 (18), 184110, 2020
Mandates: Swiss National Science Foundation, European Commission
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
T Begušić, J Vaníček
The journal of physical chemistry letters 12 (11), 2997-3005, 2021
Mandates: Swiss National Science Foundation, European Commission
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 515, 152-163, 2018
Mandates: Swiss National Science Foundation, European Commission
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
T Begušić, E Tapavicza, J Vaníček
Journal of Chemical Theory and Computation 18 (5), 3065-3074, 2022
Mandates: US National Institutes of Health, European Commission
Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy
T Begušić, X Tao, GA Blake, TF Miller III
The Journal of Chemical Physics 156 (13), 131102, 2022
Mandates: US National Science Foundation, Swiss National Science Foundation
Efficient semiclassical dynamics for vibronic spectroscopy beyond harmonic, Condon, and zero-temperature approximations
T Begušić, J Vaníček
CHIMIA International Journal for Chemistry 75 (4), 261-266, 2021
Mandates: Swiss National Science Foundation, European Commission
Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians
J Vaníček, T Begušić
Molecular Spectroscopy and Quantum Dynamics, 199-229, 2021
Mandates: European Commission
Two-dimensional infrared-Raman spectroscopy as a probe of water’s tetrahedrality
T Begušić, GA Blake
Nature Communications 14 (1), 1950, 2023
Mandates: US National Science Foundation, Swiss National Science Foundation
Computational Design of Molecular Probes for Electronic Preresonance Raman Scattering Microscopy
J Du, X Tao, T Begušić, L Wei
The Journal of Physical Chemistry B 127 (22), 4979-4988, 2023
Mandates: Swiss National Science Foundation, US National Institutes of Health
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