Philipp Marquetand

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All published works

Action	Title	Year	Authors
+	Transferability of atomic energies from alchemical decomposition	2024	Michael J. Sahre Guido Falk von Rudorff Philipp Marquetand O. Anatole von Lilienfeld
+	Nonadiabatic Forward Flux Sampling for Excited-State Rare Events	2023	Madlen Maria Reiner Brigitta Bachmair Maximilian Xaver Tiefenbacher Sebastian Mai Leticia González Philipp Marquetand Christoph Dellago
+	Transferability of atomic energies from alchemical decomposition	2023	Michael J. Sahre Guido Falk von Rudorff Philipp Marquetand O. Anatole von Lilienfeld
+	Long Lived Electronic Coherences in Molecular Wave Packets Probed with Pulse Shape Spectroscopy	2023	Brian Kaufman Philipp Marquetand Tamás Rozgonyi Thomas Weinacht
+ PDF Chat	Deep learning study of tyrosine reveals that roaming can lead to photodamage	2022	Julia Westermayr Michael Gastegger Dóra Vörös Lisa Panzenboeck Florian Joerg Leticia González Philipp Marquetand
+ PDF Chat	Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks	2022	Michael Scherbela Rafael Reisenhofer Leon Gerard Philipp Marquetand Philipp Grohs
+	BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations	2022	Bettina Lier Peter Poliak Philipp Marquetand Julia Westermayr Chris Oostenbrink
+	Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?	2022	Leon Gerard Michael Scherbela Philipp Marquetand Philipp Grohs
+	Nonadiabatic forward flux sampling for excited-state rare events	2022	Madlen Maria Reiner Brigitta Bachmair Maximilian Xaver Tiefenbacher Sebastian Mai Leticia González Philipp Marquetand Christoph Dellago
+	Roaming leads to amino acid photodamage: A deep learning study of tyrosine.	2021	Julia Westermayr Michael Gastegger Dora Vörös Lisa Panzenboeck Florian Joerg Leticia González Philipp Marquetand
+	Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks.	2021	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	2021	Michael Scherbela Rafael Reisenhofer Leon Gerard Philipp Marquetand Philipp Grohs
+	Machine Learning for Electronically Excited States of Molecules	2020	Julia Westermayr Philipp Marquetand
+ PDF Chat	Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space	2020	Julia Westermayr Philipp Marquetand
+	Machine learning and excited-state molecular dynamics	2020	Julia Westermayr Philipp Marquetand
+	Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics	2020	Julia Westermayr Michael Gastegger Philipp Marquetand
+	Neural networks and kernel ridge regression for excited states dynamics of CH<sub>2</sub>NH 2+ : From single-state to multi-state representations and multi-property machine learning models	2020	Julia Westermayr Felix A. Faber Anders S. Christensen O. Anatole von Lilienfeld Philipp Marquetand
+ PDF Chat	Molecular Dynamics with Neural Network Potentials	2020	Michael Gastegger Philipp Marquetand
+	Photoinduced ultrafast dynamics and control of chemical reactions: from quantum to classical dynamics	2020	Leticia González Philipp Marquetand
+ PDF Chat	Machine learning enables long time scale molecular photodynamics simulations	2019	Julia Westermayr Michael Gastegger Maximilian F. S. J. Menger Sebastian Mai Leticia González Philipp Marquetand
+ PDF Chat	wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials	2018	Michael Gastegger Ludwig Schwiedrzik Marius R. Bittermann Florian Berzsenyi Philipp Marquetand
+	Molecular Dynamics with Neural-Network Potentials	2018	Michael Gastegger Philipp Marquetand
+ PDF Chat	Molecular oxygen observed by direct photoproduction from carbon dioxide	2017	Seyedreza Larimian Sonia Erattupuzha Sebastian Mai Philipp Marquetand Leticia González Andrius Baltuška Markus Kitzler Xinhua Xie
+ PDF Chat	Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine	2017	Antonio Carlos Borin Sebastian Mai Philipp Marquetand Leticia González
+ PDF Chat	Machine learning molecular dynamics for the simulation of infrared spectra	2017	Michael Gastegger Jörg Behler Philipp Marquetand
+ PDF Chat	The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping	2016	Sebastian Mai Martin Richter Philipp Marquetand Leticia González
+ PDF Chat	Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes	2016	Michael Gastegger Clemens Kauffmann Jörg Behler Philipp Marquetand
+ PDF Chat	Nonadiabatic dynamics and multiphoton resonances in strong-field molecular ionization with few-cycle laser pulses	2016	Vincent Tagliamonti Péter Sándor Arthur Zhao Tamás Rozgonyi Philipp Marquetand Thomas Weinacht
+ PDF Chat	Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil	2016	Matthias Ruckenbauer Sebastian Mai Philipp Marquetand Leticia González
+ PDF Chat	Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses	2016	Péter Sándor Vincent Tagliamonti Arthur Zhao Tamás Rozgonyi Matthias Ruckenbauer Philipp Marquetand Thomas Weinacht
+ PDF Chat	Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry	2016	Hui Yu José A. Sánchez-Rodríguez Marvin Pollum Carlos E. Crespo‐Hernández Sebastian Mai Philipp Marquetand Leticia González Susanne Ullrich
+ PDF Chat	Additive polarizabilities in ionic liquids	2015	Carlos E. S. Bernardes Karina Shimizu José N. Canongia Lopes Philipp Marquetand Esther Heid Othmar Steinhauser Christian Schröder
+ PDF Chat	A general method to describe intersystem crossing dynamics in trajectory surface hopping	2015	Sebastian Mai Philipp Marquetand Leticia González
+ PDF Chat	Ultrafast Intersystem Crossing in SO2 and Nucleobases	2015	Sebastian Mai Martin Richter Philipp Marquetand Leticia González
+ PDF Chat	Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods	2014	Sebastian Mai Thomas Müller Felix Plasser Philipp Marquetand Hans Lischka Leticia González
+ PDF Chat	Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations	2014	Sebastian Mai Philipp Marquetand Leticia González
+ PDF Chat	Excitation of Nucleobases from a Computational Perspective II: Dynamics	2014	Sebastian Mai Martin Richter Philipp Marquetand Leticia González
+ PDF Chat	Ultrafast Intersystem Crossing in SO2 and Nucleobases	2014	Sebastian Mai Martin Richter Philipp Marquetand Leticia González
+ PDF Chat	Singlet and Triplet Excited‐State Dynamics Study of the Keto and Enol Tautomers of Cytosine	2013	Sebastian Mai Philipp Marquetand Martin Richter Jesús González‐Vázquez Leticia González
+	Non-adiabatic dynamics in SO2: II. The role of triplet states studied by surface-hopping simulations	2013	Sebastian Mai Philipp Marquetand Leticia González
+ PDF Chat	Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine	2012	Martin Richter Philipp Marquetand Jesús González‐Vázquez Ignacio R. Solá Leticia González
+ PDF Chat	Stark Control of a Chiral Fluoroethylene Derivative	2011	Daniel Kinzel Philipp Marquetand Leticia González
+ PDF Chat	Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields	2011	Philipp Marquetand Martin Richter Jesús González‐Vázquez Ignacio R. Solá Leticia González

Common Coauthors

Coauthor	Papers Together
Leticia González	22
Sebastian Mai	16
Julia Westermayr	9
Michael Gastegger	9
Martin Richter	7
Philipp Grohs	4
Michael Scherbela	4
Leon Gerard	4
Rafael Reisenhofer	3
O. Anatole von Lilienfeld	3
Jesús González‐Vázquez	3
Thomas Weinacht	3
Tamás Rozgonyi	3
Guido Falk von Rudorff	2
Maximilian Xaver Tiefenbacher	2
Brigitta Bachmair	2
Michael J. Sahre	2
Ignacio R. Solá	2
Jörg Behler	2
Péter Sándor	2
Madlen Maria Reiner	2
Vincent Tagliamonti	2
Arthur Zhao	2
Lisa Panzenboeck	2
Matthias Ruckenbauer	2
Christoph Dellago	2
Florian Joerg	2
Daniel Kinzel	1
Thomas Müller	1
Marius R. Bittermann	1
José A. Sánchez-Rodríguez	1
Antonio Carlos Borin	1
Maximilian F. S. J. Menger	1
Ludwig Schwiedrzik	1
Sonia Erattupuzha	1
Markus Kitzler	1
Chris Oostenbrink	1
Carlos E. S. Bernardes	1
José N. Canongia Lopes	1
Florian Berzsenyi	1
Andrius Baltuška	1
Karina Shimizu	1
Clemens Kauffmann	1
Xinhua Xie	1
Hans Lischka	1
Peter Poliak	1
Bettina Lier	1
Carlos E. Crespo‐Hernández	1
Christian Schröder	1
Seyedreza Larimian	1

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+ PDF Chat	ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost	2017	Justin S. Smith Olexandr Isayev Adrián E. Roitberg	9
+ PDF Chat	Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions	2019	Kristof T. Schütt Michael Gastegger Alexandre Tkatchenko K. Müller Reinhard J. Maurer	8
+ PDF Chat	A general method to describe intersystem crossing dynamics in trajectory surface hopping	2015	Sebastian Mai Philipp Marquetand Leticia González	8
+	Machine Learning Force Fields: Construction, Validation, and Outlook	2016	Venkatesh Botu Rohit Batra James Chapman Rampi Ramprasad	8
+ PDF Chat	Machine learning molecular dynamics for the simulation of infrared spectra	2017	Michael Gastegger Jörg Behler Philipp Marquetand	8
+ PDF Chat	Singlet and Triplet Excited‐State Dynamics Study of the Keto and Enol Tautomers of Cytosine	2013	Sebastian Mai Philipp Marquetand Martin Richter Jesús González‐Vázquez Leticia González	8
+ PDF Chat	Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields	2011	Philipp Marquetand Martin Richter Jesús González‐Vázquez Ignacio R. Solá Leticia González	7
+ PDF Chat	Signatures of nonadiabatic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>O</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>dissociation at Al(111): First-principles fewest-switches study	2010	Christian Carbogno Jörg Behler Karsten Reuter Axel Groß	7
+ PDF Chat	SchNetPack: A Deep Learning Toolbox For Atomistic Systems	2018	Kristof T. Schütt Pan Kessel Michael Gastegger Kim A. Nicoli Alexandre Tkatchenko K. Müller	7
+ PDF Chat	SchNet – A deep learning architecture for molecules and materials	2018	Kristof T. Schütt Huziel E. Sauceda Pieter-Jan Kindermans Alexandre Tkatchenko K. Müller	7
+	Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics	2020	Julia Westermayr Michael Gastegger Philipp Marquetand	7
+ PDF Chat	Machine learning exciton dynamics	2016	Florian Häse Stéphanie Valleau Edward O. Pyzer‐Knapp Alán Aspuru‐Guzik	7
+ PDF Chat	Machine learning enables long time scale molecular photodynamics simulations	2019	Julia Westermayr Michael Gastegger Maximilian F. S. J. Menger Sebastian Mai Leticia González Philipp Marquetand	7
+ PDF Chat	Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation	2018	Deping Hu Yu Xie Xusong Li Lingyue Li Zhenggang Lan	6
+ PDF Chat	Towards exact molecular dynamics simulations with machine-learned force fields	2018	Stefan Chmiela Huziel E. Sauceda Klaus‐Robert Müller Alexandre Tkatchenko	6
+ PDF Chat	Quantum-chemical insights from deep tensor neural networks	2017	Kristof T. Schütt Farhad Arbabzadah Stefan Chmiela K. Müller Alexandre Tkatchenko	6
+ PDF Chat	Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes	2016	Michael Gastegger Clemens Kauffmann Jörg Behler Philipp Marquetand	6
+ PDF Chat	Operators in quantum machine learning: Response properties in chemical space	2019	Anders S. Christensen Felix A. Faber O. Anatole von Lilienfeld	6
+ PDF Chat	Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons	2010	Albert P. Bartók M. C. Payne Risi Kondor Gábor Cśanyi	6
+	Machine Learning for Electronically Excited States of Molecules	2020	Julia Westermayr Philipp Marquetand	6
+ PDF Chat	Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine	2012	Martin Richter Philipp Marquetand Jesús González‐Vázquez Ignacio R. Solá Leticia González	6
+ PDF Chat	Machine learning based interatomic potential for amorphous carbon	2017	Volker L. Deringer Gábor Cśanyi	5
+	Machine learning and excited-state molecular dynamics	2020	Julia Westermayr Philipp Marquetand	5
+ PDF Chat	Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface	2008	Jörg Behler Karsten Reuter Matthias Scheffler	5
+ PDF Chat	Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species	2017	Nongnuch Artrith Alexander Urban Gerbrand Ceder	5
+	Neural networks and kernel ridge regression for excited states dynamics of CH<sub>2</sub>NH 2+ : From single-state to multi-state representations and multi-property machine learning models	2020	Julia Westermayr Felix A. Faber Anders S. Christensen O. Anatole von Lilienfeld Philipp Marquetand	5
+	Less is more: Sampling chemical space with active learning	2018	Justin S. Smith Benjamin Nebgen Nicholas Lubbers Olexandr Isayev Adrián E. Roitberg	4
+ PDF Chat	Machine Learning for Quantum Mechanical Properties of Atoms in Molecules	2015	Matthias Rupp Raghunathan Ramakrishnan O. Anatole von Lilienfeld	4
+ PDF Chat	Bayesian machine learning for quantum molecular dynamics	2019	Roman V. Krems	4
+ PDF Chat	The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics	2018	Kun Yao John E. Herr David W. Toth Ryker Mckintyre John Parkhill	4
+ PDF Chat	Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error	2017	Felix A. Faber Luke A. D. Hutchison Bing Huang Justin Gilmer Samuel S. Schoenholz George E. Dahl Oriol Vinyals Steven Kearnes Patrick Riley O. Anatole von Lilienfeld	4
+ PDF Chat	<i>Ab initio</i> solution of the many-electron Schrödinger equation with deep neural networks	2020	David Pfau James S. Spencer Alexander Matthews W. M. C. Foulkes	4
+ PDF Chat	FCHL revisited: Faster and more accurate quantum machine learning	2020	Anders S. Christensen Lars A. Bratholm Felix A. Faber O. Anatole von Lilienfeld	4
+ PDF Chat	Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials	2018	Giulio Imbalzano Andrea Anelli Daniele Giofré Sinja Klees Jörg Behler Michele Ceriotti	4
+	Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach	2015	Raghunathan Ramakrishnan Pavlo O. Dral Matthias Rupp O. Anatole von Lilienfeld	4
+ PDF Chat	Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics	2018	Linfeng Zhang Jiequn Han Han Wang Roberto Car E Weinan	4
+ PDF Chat	Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning	2012	Matthias Rupp Alexandre Tkatchenko Klaus‐Robert Müller O. Anatole von Lilienfeld	4
+ PDF Chat	Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity	2016	Bing Huang O. Anatole von Lilienfeld	4
+	Solving many-electron Schrödinger equation using deep neural networks	2019	Jiequn Han Linfeng Zhang E Weinan	4
+ PDF Chat	Deep-neural-network solution of the electronic Schrödinger equation	2020	Jan Hermann Zeno Schätzle Frank Noé	4
+ PDF Chat	Machine Learning a General-Purpose Interatomic Potential for Silicon	2018	Albert P. Bartók James R. Kermode Noam Bernstein Gábor Csányi	3
+ PDF Chat	Exploring chemical compound space with quantum-based machine learning	2020	O. Anatole von Lilienfeld Klaus‐Robert Müller Alexandre Tkatchenko	3
+ PDF Chat	Metadynamics for training neural network model chemistries: A competitive assessment	2018	John E. Herr Kun Yao Ryker Mcintyre David W. Toth John Parkhill	3
+	DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics	2018	Han Wang Linfeng Zhang Jiequn Han E Weinan	3
+ PDF Chat	wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials	2018	Michael Gastegger Ludwig Schwiedrzik Marius R. Bittermann Florian Berzsenyi Philipp Marquetand	3
+ PDF Chat	Bypassing the Kohn-Sham equations with machine learning	2017	Felix Brockherde Leslie Vogt-Maranto Li Li Mark E. Tuckerman Kieron Burke Klaus‐Robert Müller	3
+ PDF Chat	Machine learning of accurate energy-conserving molecular force fields	2017	Stefan Chmiela Alexandre Tkatchenko Huziel E. Sauceda Igor Poltavsky Kristof T. Schütt Klaus‐Robert Müller	3
+ PDF Chat	Operator Quantum Machine Learning: Navigating the Chemical Space of Response Properties	2019	Anders S. Christensen O. Anatole von Lilienfeld	3
+ PDF Chat	Accurate interatomic force fields via machine learning with covariant kernels	2017	Aldo Glielmo Peter Sollich Alessandro De Vita	3
+ PDF Chat	Machine learning unifies the modeling of materials and molecules	2017	Albert P. Bartók Sandip De Carl Poelking Noam Bernstein James R. Kermode Gábor Cśanyi Michele Ceriotti	3