| 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 | 99 | 2023 |
| 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 | 71* | 2024 |
| Single-Hessian thawed Gaussian approximation T Begušić, M Cordova, J Vaníček The Journal of chemical physics 150 (15), 154117, 2019 | 53 | 2019 |
| 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 | 53 | 2018 |
| 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 | 46 | 2020 |
| 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 | 40 | 2020 |
| 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 | 39 | 2020 |
| 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 | 38 | 2018 |
| 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 | 36 | 2020 |
| 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 | 33 | 2021 |
| 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 | 24 | 2018 |
| Simulating quantum circuit expectation values by Clifford perturbation theory T Begušić, K Hejazi, GK Chan arXiv preprint arXiv:2306.04797, 2023 | 17 | 2023 |
| 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 | 17 | 2022 |
| 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 | 14 | 2022 |
| 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 | 12 | 2021 |
| Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians J Vaníček, T Begušić Molecular Spectroscopy and Quantum Dynamics, 199-229, 2021 | 12 | 2021 |
| Two-dimensional infrared-Raman spectroscopy as a probe of water’s tetrahedrality T Begušić, GA Blake Nature Communications 14 (1), 1950, 2023 | 8 | 2023 |
| i-PI 3.0: a flexible, efficient framework for advanced atomistic simulations Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, ... arXiv preprint arXiv:2405.15224, 2024 | 2 | 2024 |
| 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 | 2 | 2023 |
| Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy T Begusic EPFL, 2021 | 2 | 2021 |