Publications

2024

Synthesis and Properties of Azahomocorannulenyl Cations and Radicals, Yosuke Hamamoto,?Kotaro Ochiai,?Yongxin Li,?Enrico Tapavicza,?Shingo Ito, Angew. Chem. Int. Ed. e202319022, (2024).
Molecular dynamics simulation of apolipoprotein E3 lipid nanodiscs, Patrick Allen, Adam C. Smith, Vernon Benedicto, Abbas Abdulhasan, Vasanthy Narayanaswami, Enrico Tapavicza, BBA – Biomembranes 1866, 184230 (2024).

2023

TURBOMOLE: Today and Tomorrow,?Y. J. Franzke,?C. Holzer,?J. H. Andersen,?T. Begu?i?,?F. Bruder,?S. Coriani,?F. Della Sala,?E. Fabiano,?D. A. Fedotov,?S. Fürst,?S. Gillhuber,?R. Grotjahn,?M. Kaupp,?M. Kehry,?M. Krsti?,?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. Tre?,?V. Voora,?A. Wodyński,?J. M. Yu,?B. Zerulla,?F. Furche,?C. H?ttig,?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

Energetically unfavourable protein angles: Exploration of a conserved dihedral angle in triosephosphate isomerase, PW Allen, JA Cook, AN Colquhoun, EJ Sorin, E Tapavicza, JP Schwans, Biopolymers 113 (11), e23525 (2022).
Conformationally controlled photochemistry studied by trajectory surface hopping, E. Tapavicza, In Time-Dependent-Density Functional Theory, Ed. C. Zhou, Jenny Stanford Publishing, p. 57, (2022).
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces, T Begu?i?, E Tapavicza, J Vaní?ek, J. Chem. Theory Comput. 18 (5), 3065-3074?(2022).

2021

Photochemistry, Oliver Schalk, Enrico Tapavicza,?ACS – In Focus (2021).
Probing the Formation and Conformational Relaxation of Previtamin D₃ and Analogues in Solution and in Lipid Bilayers, D. L. Sofferman, A. Konar, J. N. Mastron, K. G. Spears, C. Cisneros, A. C. Smith, E. Tapavicza, R. J Sension, J. Phys. Chem. B, 125, 36, 10085-10096 (2021).

Elucidating atmospheric brown carbon –Supplanting chemical intuition with exhaustive enumeration and machine learning, E. Tapavicza, G. F. von Rudorff, D. O De Haan, M. Contin, C. George, M. Riva, O. A. von Lilienfeld, arXiv:2101.07301, (2021).

First principles theoretical spectroscopy of Methylene Blue: Between limitations of time- dependent density functional theory approximations and its realistic description in the solvent., T. B. de Queiroz, E. R. de Figueroa, M. D. Coutinho-Neto, C. D. Maciel, E. Tapavicza, Z. Hashemi, L. Leppert, J. Chem. Phys., 154, 044106 (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. H?ttig, 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

Generating function approach to single vibronic level fluorescence spectra, Enrico Tapavicza, J. Phys. Chem. Lett. 10, 6003-6009, (2019). ?
Calculation of vibrationally resolved absorption spectra of acenes and pyrene,?Isaac Benkyi, Enrico Tapavicza, Heike Fliegl,?Dage Sundholm, Phys. Chem. Chem. Phys. 21, 21094-21103, (2019).
Azologization of a hetero-stilbene based c-RAF kinase inhibitor: Towards the design of photoswitchable sirtuin inhibitors,?Christoph W. Grathwol,?Nathalie W?ssner,?S?ren Swyter,?Adam C. Smith,?Enrico Tapavicza,?Robert K. Hofstetter,?Anja Bodtke,?Manfred Jung,?Andreas Link, Beilstein Archives, 1, 53, (2019).

2018

Tuning the photoreactivity of Z-hexatriene photoswitches by substituents – a non-adiabatic molecular dynamics study,?Enrico Tapavicza,?Travis Thompson,?Kenneth Redd,?Dan Kim, Phys. Chem. Chem. Phys.?20, 24807, (2018).
First-Principles Prediction of Wavelength-Dependent Product Quantum Yields, Travis Thompson, Enrico Tapavicza, J. Phys. Chem. Lett. 9, 16, 4758-4764, (2018).
Nitrogen-Containing, Light-Absorbing Oligomers Produced in Aerosol Particles Exposed to Methylglyoxal, Photolysis, and Cloud Cycling,?D. O De Haan, E. Tapavicza, M. Riva, T. Cui, J. D. Surratt, A. C. Smith, M. Jordan, S. Nilakantan, M. Almodovar, T. N. Stewart, A. de Loera, A. C. De Haan, M. Cazaunau, A. Gratien, E. Pangui, and J. Doussin, Environ. Sci. Technol. (2018).

2017

The role of tachysterol in vitamin D photosynthesis–A non-adiabatic molecular dynamics study, C. Cisneros, T. Thompson, N. Baluyot, A. C. Smith, E. Tapavicza,?Phys. Chem. Chem. Phys. (2017).

2016

Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8 Tetracyanoquinodimethane Anion,?E. Tapavicza,?F. Furche, and D.?Sundholm,?J. Chem. Theory Comput.,?12?(10), pp 5058–5066 (2016).
That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation,?J. C. Vincent,?M. Muuronen,?K. C. Pearce,?L. N. Mohanam,?E. Tapavicza, and?F. Furche,?J. Phys. Chem. Lett.,?7?(20), pp 4185–4190 (2016).
Cyclohexadiene revisited – A time-resolved photoelectron spectroscopy and ab initio study, O. Schalk, T. Geng, N. K. Baluyot, T. Thompson, R. D. Thomas, E. Tapavicza, T. Hansson, J. Chem. Phys. A, (2016).

2015

Electronic spectra from TDDFT and machine learning in chemical space,?R. Ramakrishnan, M. Hartmann, E. Tapavicza, O. A. von Lilienfeld, J. Chem. Phys., 143, 084111 (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. R?hrig, M. Sulpizi, I. Tavernelli and U. Rothlisberger,?Chimia, 59, 493 (2005).

Theoretical Chemistry - Publications