Sebastian Mai

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 36

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Chemistry (Weinheim an der Bergstrasse, Germany)

Vienna University of Technology

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Vienna University of Technology

Austria

Postdoc :: Photonics Institute

University of Vienna

Austria

Postdoc :: Institute of Theoretical Chemistry

Universität Wien

Austria

PhD student :: Institute of Theoretical Chemistry

Publications

Severin Polonius, David Lehrner, Leticia González, Sebastian Mai
Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations. Journal of chemical theory and computation (2024)
Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model. Journal of chemical theory and computation (2024)
Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model. Journal of chemical theory and computation 20 (13) (2024)
Severin Polonius, David Lehrner, Leticia González, Sebastian Mai
Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations. Journal of chemical theory and computation 20 (11) (2024)
Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model. Journal of chemical theory and computation 20 (13) (2024)
Severin Polonius, David Lehrner, Leticia González, Sebastian Mai
Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations. Journal of chemical theory and computation 20 (11) (2024)
Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model. Journal of chemical theory and computation 20 (13) (2024)
Severin Polonius, David Lehrner, Leticia González, Sebastian Mai
Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations. Journal of chemical theory and computation 20 (11) (2024)
Dóra Vörös, Sebastian Mai
Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory. Journal of computational chemistry (2023)
Madlen Maria Reiner, Brigitta Bachmair, Maximilian Xaver Tiefenbacher, Sebastian Mai, Leticia González, Philipp Marquetand, Christoph Dellago
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events. Journal of chemical theory and computation (2023)
Thomas Maier, Judith Wutschitz, Natalie Gajic, Michaela Hejl, Klaudia Cseh, Sebastian Mai, Michael A Jakupec, Mathea Sophia Galanski, Bernhard K Keppler
Not the usual suspect - an unexpected organometallic product during the synthesis of cytotoxic platinum(II) complexes. Dalton transactions (Cambridge, England : 2003) (2023)
Severin Polonius, Oleksandra Zhuravel, Brigitta Bachmair, Sebastian Mai
LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution. Journal of chemical theory and computation (2023)
Jin Wen, Sebastian Mai, Leticia González
Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution. The journal of physical chemistry. A (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Dóra Vörös, Sebastian Mai
Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho -Nitrobenzaldehyde. The journal of physical chemistry. A (2023)
Dóra Vörös, Andrea Angeletti, Cesare Franchini, Sebastian Mai, Leticia González
Adsorption of 4-( N , N -Dimethylamino)-4'-nitrostilbene on an Amorphous Silica Glass Surface. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (47) (2023)
Adam Šrut, Sebastian Mai, Igor V Sazanovich, Jan Heyda, Antonín Vlček, Leticia González, Stanislav Záliš
Nonadiabatic excited-state dynamics of ReCl(CO) 3 (bpy) in two different solvents. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Danillo Valverde, Sebastian Mai, Sylvio Canuto, Antonio Carlos Borin, Leticia González
Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water. JACS Au 2 (7) (2022)
Diana Bregenholt Zederkof, Klaus Braagaard Mo Ller, Martin M Nielsen, Kristoffer Haldrup, Leticia González, Sebastian Mai
Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations. Journal of the American Chemical Society 144 (28) (2022)
Ye-Guang Fang, Danillo Valverde, Sebastian Mai, Sylvio Canuto, Antonio Carlos Borin, Ganglong Cui, Leticia González
Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex. The journal of physical chemistry. B 125 (7) (2021)
Sebastian Mai, Marcus Holzer, Anastasia Andreeva, Leticia González
Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (68) (2021)
Sebastian Mai, Sarah Klingler, Ivan Trentin, Julian Kund, Marcus Holzer, Anastasia Andreeva, Robert Stach, Christine Kranz, Carsten Streb, Boris Mizaikoff, Leticia González
Spectral Signatures of Oxidation States in a Manganese-Oxo Cubane Water Oxidation Catalyst. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (68) (2021)
J Patrick Zobel, Moritz Heindl, Felix Plasser, Sebastian Mai, Leticia González
Surface Hopping Dynamics on Vibronic Coupling Models. Accounts of chemical research 54 (20) (2021)
Danillo Valverde, Sebastian Mai, Adalberto Vasconcelos Sanches de Araújo, Sylvio Canuto, Leticia González, Antonio Carlos Borin
On the population of triplet states of 2-seleno-thymine. Physical chemistry chemical physics : PCCP 23 (9) (2021)
Sebastian Mai, Leticia González
Molecular Photochemistry: Recent Developments in Theory. Angewandte Chemie (International ed. in English) 59 (39) (2020)
Sebastian Mai, Maximilian F S J Menger, Marco Marazzi, Dario L Stolba, Antonio Monari, Leticia González
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study. Theoretical chemistry accounts 139 (3) (2020)
Sebastian Mai, Leticia González
Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses. The Journal of chemical physics 151 (24) (2020)
Lea M Ibele, Pedro A Sánchez-Murcia, Sebastian Mai, Juan J Nogueira, Leticia González
Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics. The journal of physical chemistry letters 11 (18) (2020)
Julia Westermayr, Michael Gastegger, Maximilian F S J Menger, Sebastian Mai, Leticia González, Philipp Marquetand
Machine learning enables long time scale molecular photodynamics simulations. Chemical science 10 (35) (2019)
Sebastian Mai, Leticia González
Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution. Chemical science 10 (44) (2019)
Antonio Carlos Borin, Sebastian Mai, Philipp Marquetand, Leticia González
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine. Physical chemistry chemical physics : PCCP 19 (8) (2018)
Sebastian Mai, Philipp Marquetand, Leticia González
Nonadiabatic dynamics: The SHARC approach. Wiley interdisciplinary reviews. Computational molecular science 8 (6) (2018)
Maria Fumanal, Felix Plasser, Sebastian Mai, Chantal Daniel, Etienne Gindensperger
Interstate vibronic coupling constants between electronic excited states for complex molecules. The Journal of chemical physics 148 (12) (2018)
Sebastian Mai, Abed Mohamadzade, Philipp Marquetand, Leticia González, Susanne Ullrich
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil. Molecules (Basel, Switzerland) 23 (11) (2018)
Sebastian Mai, Felix Plasser, Mathias Pabst, Frank Neese, Andreas Köhn, Leticia González
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. The Journal of chemical physics 147 (18) (2018)
Francesca Peccati, Sebastian Mai, Leticia González
Insights into the deactivation of 5-bromouracil after ultraviolet excitation. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 375 (2092) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Sebastian Mai