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Publications

2024

2023

  • TURBOMOLE: Today and Tomorrow, Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begušić, F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. A. Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstić, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G.S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodyński, J. M. Yu, B. Zerulla, F. Furche, C. Hättig, M. Sierka, D. P. Tew, F. Weigend, J. Chem. Theory Comput. (2023).

  • Ab initio simulation of time-resolved circular dichroism spectra of provitamin D ring-opening,  E. Tapavicza, T. Reutershan, T. Thompson, J. Phys. Chem. Lett. (2023).

2022

2021

2020

  • TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations, S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu, J. Chem. Phys. 152, 184107 (2020).

2019

2018

2017

2016

2015

2013- 2005

  • Direct photolysis of carbonyl compounds dissolved in cloud and fog droplets, S. A. Epstein, E. Tapavicza, F. Furche, and S. A. Nizkorodov, Atmos. Chem. Phys., 13, 9461, (2013)
  • Ab initio non-adiabatic dynamics, E. Tapavicza, G. Bellchambers, J. C. Vincent, F. Furche, Phys. Chem. Chem. Phys., 15 18336 (2013).
  • Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations, E. Tapavicza, A. M. Meyer, F. Furche, Phys. Chem. Chem. Phys., 13, 20986 (2011).
  • Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths, I. Tavernelli, E. Tapavicza, U. Rothlisberger, J. Mol. Struc. THEOCHEM, 914, 1-3 (2009).
  • Nonadiabatic coupling vectors within linear response time-dependent density functional theory, Tavernelli, I., Tapavicza, E., Rothlisberger, U. J. Chem. Phys., 130, 124107, (2009).
  • Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor-Acceptor Molecule, E. Tapavicza, I. Tavernelli, U. Rothlisberger, J. Phys. Chem. A, 113, 9595-9602 (2009).
  • Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands, A.K. Renfrew, A.D. Phillips, E. Tapavicza, R. Scopelliti, U. Rothlisberger and P.J. Dyson, Organometallics, 28, 17, (2009).
  • Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry, E. Tapavicza, I Tavernelli, U. Rothlisberger, C. Filippi, M. E. Casida
    J. Chem. Phys., 129 124108, (2008).
  • Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory, E. Tapavicza, I-C. Lin, O. A. von Lilienfeld, I. Tavernelli, M. D. Coutinho-Neto, and U. Rothlisberger, J. Chem. Theory Comput., 3, 1673, (2007).
  • Trajectory surface hopping within linear response time-dependent density functional theory E. Tapavicza, I. Tavernelli, U. Rothlisberger, Phys. Rev. Lett., 98, 023001 (2007).
  • Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states, M.-E. Moret, E. Tapavicza, L. Guidoni, U. F. Röhrig, M. Sulpizi, I. Tavernelli and U. Rothlisberger, Chimia, 59, 493 (2005).

Theoretical Chemistry - Publications

Publications


Theoretical Chemistry

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