| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020 | 927 | 2020 |
| Trajectory Surface Hopping within Linear Response Time-Dependent<? format?> Density-Functional Theory E Tapavicza, I Tavernelli, U Rothlisberger Physical review letters 98 (2), 023001, 2007 | 452 | 2007 |
| Electronic spectra from TDDFT and machine learning in chemical space R Ramakrishnan, M Hartmann, E Tapavicza, OA Von Lilienfeld The Journal of chemical physics 143 (8), 2015 | 303 | 2015 |
| Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry E Tapavicza, I Tavernelli, U Rothlisberger, C Filippi, ME Casida The Journal of chemical physics 129 (12), 2008 | 250 | 2008 |
| Ab initio non-adiabatic molecular dynamics E Tapavicza, GD Bellchambers, JC Vincent, F Furche Physical Chemistry Chemical Physics 15 (42), 18336-18348, 2013 | 183 | 2013 |
| Nonadiabatic coupling vectors within linear response time-dependent density functional theory I Tavernelli, E Tapavicza, U Rothlisberger The Journal of chemical physics 130 (12), 2009 | 149 | 2009 |
| Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations E Tapavicza, AM Meyer, F Furche Physical Chemistry Chemical Physics 13 (47), 20986-20998, 2011 | 125 | 2011 |
| 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 | 101 | 2023 |
| Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths I Tavernelli, E Tapavicza, U Rothlisberger Journal of Molecular Structure: THEOCHEM 914 (1-3), 22-29, 2009 | 89 | 2009 |
| Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory E Tapavicza, IC Lin, OA von Lilienfeld, I Tavernelli, MD Coutinho-Neto, ... Journal of chemical theory and computation 3 (5), 1673-1679, 2007 | 80 | 2007 |
| Tuning the efficacy of ruthenium (II)-arene (RAPTA) antitumor compounds with fluorinated arene ligands AK Renfrew, AD Phillips, E Tapavicza, R Scopelliti, U Rothlisberger, ... Organometallics 28 (17), 5061-5071, 2009 | 72 | 2009 |
| Nitrogen-containing, light-absorbing oligomers produced in aerosol particles exposed to methylglyoxal, photolysis, and cloud cycling DO De Haan, E Tapavicza, M Riva, T Cui, JD Surratt, AC Smith, ... Environmental science & technology 52 (7), 4061-4071, 2018 | 71 | 2018 |
| Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study O Schalk, T Geng, T Thompson, N Baluyot, RD Thomas, E Tapavicza, ... The Journal of Physical Chemistry A 120 (15), 2320-2329, 2016 | 60 | 2016 |
| Direct photolysis of carbonyl compounds dissolved in cloud and fog~ droplets SA Epstein, E Tapavicza, F Furche, SA Nizkorodov Atmospheric Chemistry and Physics 13 (18), 9461-9477, 2013 | 58 | 2013 |
| Calculation of vibrationally resolved absorption spectra of acenes and pyrene I Benkyi, E Tapavicza, H Fliegl, D Sundholm Physical Chemistry Chemical Physics 21 (37), 21094-21103, 2019 | 56 | 2019 |
| Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states ME Moret, E Tapavicza, L Guidoni, UF Röhrig, M Sulpizi, I Tavernelli, ... Chimia 59 (7-8), 493-493, 2005 | 49 | 2005 |
| Importance of vibronic effects in the UV–Vis spectrum of the 7, 7, 8, 8-tetracyanoquinodimethane anion E Tapavicza, F Furche, D Sundholm Journal of Chemical Theory and Computation 12 (10), 5058-5066, 2016 | 48 | 2016 |
| The role of tachysterol in vitamin D photosynthesis–a non-adiabatic molecular dynamics study C Cisneros, T Thompson, N Baluyot, AC Smith, E Tapavicza Physical Chemistry Chemical Physics 19 (8), 5763-5777, 2017 | 43 | 2017 |
| That little extra kick: Nonadiabatic effects in acetaldehyde photodissociation JC Vincent, M Muuronen, KC Pearce, LN Mohanam, E Tapavicza, ... The journal of physical chemistry letters 7 (20), 4185-4190, 2016 | 31 | 2016 |
| Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor− Acceptor Molecule E Tapavicza, I Tavernelli, U Rothlisberger The Journal of Physical Chemistry A 113 (35), 9595-9602, 2009 | 29 | 2009 |
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerified email at epfl.ch
