On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature von Begusic, Tomislav, Vanicek, Jiri

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Single-Hessian thawed Gaussian approximation von Begušić, Tomislav, Cordova, Manuel, Vaníček, Jiří

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On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy von Begusic, Tomislav, Vanicek, Jiri

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Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces von Begušić, Tomislav, Tapavicza, Enrico, Vaníček, Jiří

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Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics von Begusic, Tomislav, Vanicek, Jiri

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On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra von Begušić, Tomislav, Roulet, Julien, Vaníček, Jiří

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Two-dimensional infrared-Raman spectroscopy as a probe of water’s tetrahedrality von Begušić, Tomislav, Blake, Geoffrey A.

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On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation von Patoz, Aurélien, Begušić, Tomislav, Vaníček, Jiří

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Computational Design of Molecular Probes for Electronic Preresonance Raman Scattering Microscopy von Du, Jiajun, Tao, Xuecheng, Begušić, Tomislav, Wei, Lu

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Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy von Begušić, Tomislav, Tao, Xuecheng, Blake, Geoffrey A., Miller, Thomas F.

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On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence von Golubev, Nikolay, Begusic, Tomislav, Vanicek, Jiri

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Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene von Prlj, Antonio, Begušić, Tomislav, Zhang, Zhan Tong, Fish, George Cameron, Wehrle, Marius, Zimmermann, Tomáš, Choi, Seonghoon, Roulet, Julien, Moser, Jacques-Edouard, Vaníček, Jiří

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TURBOMOLE: Today and Tomorrow von Franzke, Yannick J., Holzer, Christof, Andersen, Josefine H., Begušić, Tomislav, Bruder, Florian, Coriani, Sonia, Della Sala, Fabio, Fabiano, Eduardo, Fedotov, Daniil A., Fürst, Susanne, Gillhuber, Sebastian, Grotjahn, Robin, Kaupp, Martin, Kehry, Max, Krstić, Marjan, Mack, Fabian, Majumdar, Sourav, Nguyen, Brian D., Parker, Shane M., Pauly, Fabian, Pausch, Ansgar, Perlt, Eva, Phun, Gabriel S., Rajabi, Ahmadreza, Rappoport, Dmitrij, Samal, Bibek, Schrader, Tim, Sharma, Manas, Tapavicza, Enrico, Treß, Robert S., Voora, Vamsee, Wodyński, Artur, Yu, Jason M., Zerulla, Benedikt, Furche, Filipp, Hättig, Christof, Sierka, Marek, Tew, David P., Weigend, Florian

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Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations von Begusic, Tomislav, Vanicek, Jiri

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On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra von Begušić, Tomislav, Patoz, Aurélien, Šulc, Miroslav, Vaníček, Jiří

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Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance von Begušić, Tomislav, Gray, Johnnie, Chan, Garnet Kin-Lic

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i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations von Litman, Yair, Kapil, Venkat, Feldman, Yotam M. Y., Tisi, Davide, Begušić, Tomislav, Fidanyan, Karen, Fraux, Guillaume, Higer, Jacob, Kellner, Matthias, Li, Tao E., Pós, Eszter S., Stocco, Elia, Trenins, George, Hirshberg, Barak, Rossi, Mariana, Ceriotti, Michele

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Computational Design of Molecular Probes for Electronic Pre-Resonance Raman Scattering Microscopy von Du, Jiajun, Tao, Xuecheng, Begušić, Tomislav, Wei, Lu

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Two-dimensional infrared-Raman spectroscopy as a probe of water's tetrahedrality von Begušić, Tomislav, Blake, Geoffrey A

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Real-time operator evolution in two and three dimensions via sparse Pauli dynamics von Begušić, Tomislav, Chan, Garnet Kin-Lic

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