Philipp Marquetand (P Marquetand)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 24

Top Topics

Machine Learning

Molecular Dynamics

Energy Transfer

Top Venues

Nature computational science

Chemical science

Journal of chemical theory and computation

The Journal of chemical physics

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

Publications

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)
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)
Julia Westermayr, Michael Gastegger, Dóra Vörös, Lisa Panzenboeck, Florian Joerg, Leticia González, Philipp Marquetand
Deep learning study of tyrosine reveals that roaming can lead to photodamage. Nature chemistry 14 (8) (2022)
Klaudia Cseh, Heiko Geisler, Kristina Stanojkovska, Julia Westermayr, Philipp Brunmayr, Dominik Wenisch, Natalie Gajic, Michaela Hejl, Martin Schaier, Gunda Koellensperger, Michael A Jakupec, Philipp Marquetand, Wolfgang Kandioller
Arene Variation of Highly Cytotoxic Tridentate Naphthoquinone-Based Ruthenium(II) Complexes and In-Depth In Vitro Studies. Pharmaceutics 14 (11) (2022)
Michael Scherbela, Rafael Reisenhofer, Leon Gerard, Philipp Marquetand, Philipp Grohs
Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks. Nature computational science 2 (5) (2022)
Michael Scherbela, Rafael Reisenhofer, Leon Gerard, Philipp Marquetand, Philipp Grohs
Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks. Nature computational science 2 (5) (2022)
Manuel Oelschlegel, Shao-An Hua, Lucius Schmid, Philipp Marquetand, Anna Bäck, Jan-Hendrik Borter, Jana Lücken, Sebastian Dechert, Oliver S Wenger, Inke Siewert, Dirk Schwarzer, Leticia González, Franc Meyer
Luminescent Iridium Complexes with a Sulfurated Bipyridine Ligand: PCET Thermochemistry of the Disulfide Unit and Photophysical Properties. Inorganic chemistry 61 (35) (2022)
Michael Scherbela, Rafael Reisenhofer, Leon Gerard, Philipp Marquetand, Philipp Grohs
Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks. Nature computational science 2 (5) (2022)
Bettina Lier, Peter Poliak, Philipp Marquetand, Julia Westermayr, Chris Oostenbrink
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations. The journal of physical chemistry letters 13 (17) (2022)
Gustavo Cárdenas, Ivan Trentin, Ludwig Schwiedrzik, David Hernández-Castillo, Grace A Lowe, Julian Kund, Christine Kranz, Sarah Klingler, Robert Stach, Boris Mizaikoff, Philipp Marquetand, Juan J Nogueira, Carsten Streb, Leticia González
Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst. Chemical science 12 (39) (2021)
Heiko Geisler, Julia Westermayr, Klaudia Cseh, Dominik Wenisch, Valentin Fuchs, Sophia Harringer, Sarah Plutzar, Natalie Gajic, Michaela Hejl, Michael A Jakupec, Philipp Marquetand, Wolfgang Kandioller
Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies. Inorganic chemistry 60 (13) (2021)
Niklas Gessner, Anna K Bäck, Johannes Knorr, Christoph Nagel, Philipp Marquetand, Ulrich Schatzschneider, Leticia González, Patrick Nuernberger
Ultrafast photochemistry of a molybdenum carbonyl-nitrosyl complex with a triazacyclononane coligand. Physical chemistry chemical physics : PCCP 23 (42) (2021)
Julia Westermayr, Philipp Marquetand
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space. The Journal of chemical physics 153 (15) (2020)
Julia Westermayr, Michael Gastegger, Philipp Marquetand
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. The journal of physical chemistry letters 11 (10) (2020)
Julia Westermayr, Philipp Marquetand
Machine Learning for Electronically Excited States of Molecules. Chemical reviews 121 (16) (2020)
Ignacio Fdez Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J Bao, Sergey I Bokarev, Nikolay A Bogdanov, Rebecca K Carlson, Liviu F Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G Delcey, Sijia S Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Soumen Ghosh, Frédéric Gendron, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M Sand, Igor Schapiro, Prachi Sharma, Christopher J Stein, Lasse Kragh Sørensen, Donald G Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz Adam Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J Patrick Zobel, Roland Lindh
OpenMolcas: From Source Code to Insight. Journal of chemical theory and computation 15 (11) (2019)
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)
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)
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)
M Gastegger, Ludwig Schwiedrzik, Marius R Bittermann, F Berzsenyi, Philipp Marquetand
wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials. The Journal of chemical physics 148 (24) (2018)
Boris Maryasin, Philipp Marquetand, Nuno Maulide
Machine Learning for Organic Synthesis: Are Robots Replacing Chemists? Angewandte Chemie (International ed. in English) 57 (24) (2018)
Michael Gastegger, Jörg Behler, Philipp Marquetand
Machine learning molecular dynamics for the simulation of infrared spectra. Chemical science 8 (10) (2017)
Sebastian Mai, Marvin Pollum, Lara Martínez-Fernández, Nicholas Dunn, Philipp Marquetand, Inés Corral, Carlos E Crespo-Hernández, Leticia González
The origin of efficient triplet state population in sulfur-substituted nucleobases. Nature communications 7 (2016)