86. M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
submitted, (2022). arXiv:2208.00686 [physics.chem-ph]
85. M. Oelschlegel, S.-A. Hua, L. Schmid, P. Marquetand, A. Bäck, J.-H. Borter, J. Lücken, S. Dechert, O. S. Wenger, I. Siewert, D. Schwarzer, L. González, F. Meyer
Luminescent Iridium Complexes with a Sulfurated Bipyridine Ligand: PCET Thermochemistry of the Disulfide Unit and Photophysical Properties
Inorg. Chem., DOI: 10.1021/acs.inorgchem.2c01930 (2022).
84. L. Gerard, M. Scherbela, P. Marquetand, P. Grohs
Gold-standard solutions to the Schrödinger Equation using Deep Learning: How much physics do we need?
Adv. Neural Inf. Process. Syst. (NeurIPS), 35, accepted (2022). arXiv:2205.09438 [cs.LG]
83. B. Lier, P. Poliak, P. Marquetand, J. Westermayr, C. Oostenbrink
BuRNN: A Buffer Region Neural Network Approach for QM/MM Simulations of Complex Systems
J. Phys. Chem. Lett., 13, 3812–3818 (2022). arXiv:2112.11395 [physics.chem-ph]
83. J. Westermayr, M. Gastegger, D. Vörös, L. Panzenboeck, F. Joerg, L. González, P. Marquetand*
Deep learning study of tyrosine reveals that roaming can lead to photodamage
Nat. Chem., 14, 914-919 (2022). arXiv:2108.04373 [physics.chem-ph]
82. M. Scherbela, R. Reisenhofer, L. Gerard, P. Marquetand, P. Grohs
Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks
Nat. Comput. Sci., 2, 331-341 (2022). arXiv:2105.08351 [physics.comp-ph]
81. N. Gessner, A. K. Bäck, J. Knorr, C. Nagel, P. Marquetand, U. Schatzschneider, L. González, P. Nuernberger
Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand
Phys. Chem. Chem. Phys., 23, 24187-24199 (2021). ChemRxiv DOI:10.33774/chemrxiv-2021-xptgq
80. G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. Lowe, P. Marquetand, J. Nogueira, C. Streb, L. González
Oxidation vs. ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst
Chem. Sci., 12, 12918-12927 (2021). ChemRxiv DOI:10.33774/chemrxiv-2021-7w62s
79. S. Sang, T. Unruh, S. Demeshko, L. Domenianni, N. van Leest, P. Marquetand, F. Schneck, C. Würtele, F. de Zwaart, B. de Bruin, L. Gonzaléz, P. Vöhringer, S. Schneider
Photo-Initiated Cobalt Catalyzed Radical Olefin Hydrogenation
Chem. Eur. J., 27, 16978-1698 (2021).
78. H. Geisler, J. Westermayr, K. Cseh, D. Wenisch, V. Fuchs, S. Harringer, S. Plutzar, N. Gajic, M. Hejl, M. Jakupec, P. Marquetand, W. Kandioller
Tridentate 3-substituted naphthoquinone ruthenium arene complexes: Synthesis, characterization, aqueous behavior, theoretical and biological studies
Inorg. Chem., 60, 9805-9819 (2021).
77. G. Cárdenas, P. Marquetand, S. Mai, L. González
A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase
Catalysts, 11, 493 (2021).
76. B. Kaufman, T. Rozgonyi, P. Marquetand, T. Weinacht
Competition Between Dynamic Resonance and Internal Conversion in Strong Field Molecular Ionization with Chirped Ultrafast Laser Pulses
Phys. Rev. A, 103, 023108 (2021).
75. J. Westermayr, P. Marquetand*
Machine learning for electronically excited states of molecules
Chem. Rev., 121, 9873-9926 (2021). arXiv:2007.05320 [physics.chem-ph]
TOC image at acs.org
74. B. Kaufman, T. Rozgonyi, P. Marquetand, T. Weinacht
Adiabatic Elimination in Strong Field Light Matter Coupling
Phys. Rev. A, 102, 063117 (2020).
73. Y. Liu, T. Rozgonyi, P. Marquetand, T. Weinacht
Excited-State Dynamics of CH2I2 and CH2IBr Studied with UV-Pump VUV-Probe Momentum-Resolved Photoion Spectroscopy
J. Chem. Phys., 153, 184304 (2020).
72. J. Westermayr, P. Marquetand*
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space
J. Chem. Phys., 153, 154112 (2020). arXiv:2007.07684 [physics.chem-ph]
71. B. Kaufman, T. Rozgonyi, P. Marquetand, T. Weinacht
Coherent control of internal conversion in strong field molecular ionization
Phys. Rev. Lett., 125, 053202 (2020).
70. J. Westermayr, P. Marquetand*
Perspective: Machine learning and excited-state molecular dynamics
Mach. Learn.: Sci. Technol., 1, 043001 (2020). arXiv:2005.14139 [physics.chem-ph]
69. J. Westermayr, M. Gastegger, P. Marquetand*
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
J. Phys. Chem. Lett., 11, 3828-3834 (2020). arXiv:2002.07264 [physics.chem-ph]
68. J. Westermayr, F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, P. Marquetand*
Neural networks and kernel ridge regression for excited states dynamics of CH2NH+2: From single-state to multi-state representations and multi-property machine learning models
Mach. Learn.: Sci. Technol., 1, 025009 (2020). arXiv:1912.08484 [physics.chem-ph]
67. Y. Liu, S. L. Horton, J. Yang, J. P. F. Nunes, X. Shen, T. J. A. Wolf, R. Forbes, C. Cheng, B. Moore, M. Centurion, K. Hegazy, R. Li, M. Lin, A. Stolow, P. Hockett, T. Rozgonyi, P. Marquetand*, X. Wang, T. Weinacht
Spectroscopic and Structural Probing of Excited State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction
Phys. Rev. X, 10, 021016 (2020).
66. I. Fdez. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, P.-O. Widmark, S. Wouters, J. P. Zobel, R. Lindh
OpenMolcas: From Source Code to Insight
J. Chem. Theory Comput., 15, 5925-5964 (2019). ChemRxiv DOI:10.26434/chemrxiv.8234021
65. J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand*
Machine learning enables long time scale molecular photodynamics simulations
Chem. Sci., 10, 8100-8107 (2019). arXiv:1811.09112 [physics.chem-ph]
Cover image at rsc.org
64. S. Horton, Y. Liu, R. Forbes, V. Makhija, R. Lausten, A. Stolow, P. Hockett, P. Marquetand, T. Rozgonyi, T. Weinacht
Excited State Dynamics of CH2I2 and CH2BrI studied with UV Pump VUV Probe Photoelectron Spectroscopy
J. Chem. Phys., 150, 174201 (2019). arXiv
63. M. Gastegger, L. González, P. Marquetand
Exploring Density Functional Subspaces with Genetic Algorithms
Monatsh. Chem., 150, 173-182 (2019).
62. S. Mai, A. Mohamadzade, P. Marquetand, L. González, S. Ullrich
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
Molecules, 23, 2836 (2018).
61. S. Horton, Y. Liu, P. Chakraborty, P. Marquetand, T. Rozgonyi, S. Matsika, T. Weinacht
Strong field vs weak field ionization pump-probe spectroscopy
Phys. Rev. A, 98, 053416 (2018).
60. S. Mai, P. Marquetand, L. González
Nonadiabatic Dynamics: The SHARC Approach
WIREs Comput. Mol. Sci., 8, e1370 (2018).
Cover image at acs.org
59. B. Maryasin, P. Marquetand, N. Maulide
Machine Learning for Organic Synthesis: Robots Replacing Chemists?
Angew. Chem. Int. Ed., 57, 6978-6980 (2018). (German edition: Angew. Chem.)
58. M. Gastegger, L. Schwiedrzik, M. Bittermann, F. Berzsenyi, P. Marquetand*
wACSF – Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials
J. Chem. Phys., 148, 241709 (2018). arXiv:1712.05861 [physics.chem-ph]
57. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
Stepwise Photosensitized Thymine Dimerization Mediated by an Exciton Intermediate
Monatsh. Chem., 149, 1-9 (2018).
56. M. Gastegger, J. Behler, P. Marquetand*
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
Chem. Sci., 8, 6924-6935 (2017). Supporting information arXiv:1705.05907 [physics.chem-ph]
55. V. Tagliamonti, B. Kaufman, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
Time-resolved measurement of internal conversion dynamics in strong-field molecular ionization
Phys. Rev. A, 96, 021401(R) (2017).
54. A. Zhao, P. Sándor, V. Tagliamonti, T. Rozgonyi, P. Marquetand, T. Weinacht
Ionic dynamics underlying strong-field dissociative molecular ionization
Phys. Rev. A, 96, 023404 (2017).
53. J. Sánchez-Rodríguez, A. Mohamadzade, S. Mai, B. Ashwood, M. Pollum, P. Marquetand, L. González, C. Crespo-Hernández, S. Ullrich
2-Thiouracil Intersystem Crossing Photodynamics Studied By Wavelength-Dependent Photoelectron And Transient Absorption Spectroscopies
Phys. Chem. Chem. Phys., 19, 19756-19766 (2017). Supporting information
52. S. Mai, B. Ashwood, P. Marquetand, C. Crespo-Hernández, L. González
Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine
J. Phys. Chem. B, 121, 5187-5196 (2017). Supporting information
51. A. Borin, S. Mai, P. Marquetand, L. González
Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine
Phys. Chem. Chem. Phys., 19, 5888-5894 (2017). Supporting information
50. S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, Xinhua Xie
Molecular oxygen observed by direct photoproduction from carbon dioxide
Phys. Rev. A, 95, 011404R (2017). arXiv:1604.07582 [physics.chem-ph]
49. P. Marquetand, J.J. Nogueira, S. Mai, F. Plasser, L. González
Challenges in Simulating Light-Induced Processes in DNA
Molecules, 22, 49 (2017).
48. S. Mai, M. Richter, P. Marquetand*, L. González
The DNA Nucleobase Thymine in Motion - Intersystem Crossing Simulated with Surface Hopping
Chem. Phys., 482, 9-15 (2017). Supporting information arXiv:1610.04436 [physics.chem-ph]
47. M. Ruckenbauer, S. Mai, P. Marquetand*, L. González
Revealing deactivation pathways hidden in time-resolved photoelectron spectra
Sci. Rep., 6, 35522 (2016).
46. C. Rauer, J. Nogueira, P. Marquetand*, L. González
Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
J. Am. Chem. Soc., 138, 15911-15916 (2016). Supporting information
Cover image at acs.org
45. S. Mai, M. Pollum, L. Martinez-Fernandez, N. Dunn, P. Marquetand, I. Corral, C. Crespo-Hernández, L. González
The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases
Nat. Commun., 7, 13077 (2016). Supporting information
44. S. Mai, P. Marquetand, L. González
Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
J. Phys. Chem. Lett., 7, 1978-1983 (2016). Supporting information
43. M. Gastegger, C. Kauffmann, J.Behler, P. Marquetand*
Comparing the Accuracy of High-Dimensional Neural Network Potentials and the Systematic Molecular Fragmentation Method: A Benchmark Study for all-trans Alkanes
J. Chem. Phys., 144, 194110 (2016). Supporting information
42. H. Yu, J. Sanchez-Rodriguez, M. Pollum, C. Crespo-Hernandez, S. Mai, P. Marquetand, L. González, S. Ullrich
Internal Conversion and Intersystem Crossing Pathways in UV excited, isolated Uracils and their Implications in Prebiotic Chemistry
Phys. Chem. Chem. Phys., 18, 20168-20176 (2016). Supporting information
41. V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses
Phys. Rev. A, 93, 051401(R) (2016). arXiv:1611.09395 [physics.chem-ph]
40. B. Curchod, C. Rauer, P. Marquetand, L. González, T. Martínez
GAIMS - Generalized Ab Initio Multiple Spawning for both Internal Conversion and Intersystem Crossing Processes
J. Chem. Phys., 144, 101102 (2016).
39. F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. González
Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps
J. Chem. Theory Comput., 12, 1207-1219 (2016).
38. P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht
Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses
Phys. Rev. Lett., 116, 063002 (2016). Supporting information arXiv:1611.09142 [physics.chem-ph]
37. M. Ruckenbauer, S. Mai, P. Marquetand*, L. González
Photoelectron Spectra of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil
J. Chem. Phys., 144, 074303 (2016). Supporting information arXiv:1512.02905 [physics.chem-ph]
36. C. Bernardes, K. Shimizu, J. Canongia Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder
Additive polarizabilities in ionic liquids
Phys. Chem. Chem. Phys., 18, 1665-1670 (2016). Supporting information
35. S. Mai, P. Marquetand*, L. González
A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil
J. Phys. Chem. A, 119, 9524-9533 (2015). Supporting information
34. M. Gastegger, P. Marquetand*
High-dimensional Neural Networks for Organic Reactions and an Improved Training Algorithm
J. Chem. Theory Comput., 11, 2187-2198 (2015).
33. C. Crespo-Hernández, L. Martinez-Fernandez, C. Rauer, C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. González, I. Corral
Electronic and Structural Elements that Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives
J. Am. Chem. Soc., 137, 4368-4381 (2015). Supporting information
32. S. Mai, P. Marquetand*, L. González
A General Method to Describe Intersystem Crossing in Trajectory Surface Hopping
Int. J. Quant. Chem., 115, 1215-1231 (2015).
31. F. Latorre, J. Guthmuller, P. Marquetand*
A Spectroscopic Study of the cis/trans-Isomers of Penta-2,4-dienoic Acid Attached to Gold Nanoclusters
Phys. Chem. Chem. Phys., 17, 7648-7658 (2015).
30. M. Richter, S. Mai, P. Marquetand*, L. González
Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
Phys. Chem. Chem. Phys., 16, 24423-24436 (2014).
29. S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka, L. González
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
J. Chem. Phys., 141, 074105 (2014).
28. S. Mai, P. Marquetand*, L. González
Excited State Dynamics in SO2: II. The Role of Triplet States in the Bound State Relaxation Studied by Surface-Hopping Simulations
J. Chem. Phys., 140, 204302 (2014). arXiv:1302.1438 [physics.chem-ph]
27. M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl, V. Deckert, P. Marquetand*
Distinguishing Chemical and Electromagnetic Enhancement in Surface-Enhanced Raman Spectra: The Case of para-Nitrothiophenol
J. Raman Spectrosc., 44, 1497 - 1505 (2013).
26. S. Mai, P. Marquetand*, M. Richter, J. González-Vázquez, and L. González
A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
ChemPhysChem, 14, 2920 - 2931 (2013).
25. M. Thomas, F. Latorre, P. Marquetand*
Resonance Raman Spectra of ortho-Nitrophenol Calculated by Real-Time Time-Dependent Density Functional Theory
J. Chem. Phys., 138, 044101 (2013).
24. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
J. Phys. Chem. Lett., 3, 3090-3095 (2012). Supporting information
23. D. Geißler, P. Marquetand*, J. González-Vázquez, L. González, T. Rozgonyi, and T. Weinacht
Control of nuclear dynamics with strong ultrashort laser pulses
J. Phys. Chem. A, 116, 11434–11440 (2012).
22. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, L. González
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
J. Phys. Chem. A, 116, 2800-2807 (2012).
21. Daniel Kinzel, P. Marquetand*, L. González
Stark Control of a Chiral Fluoroethylene Derivative
J. Phys. Chem. A, 116, 2743-2749 (2012).
20. Dominik Geißler, Tamás Rozgonyi, Jesús González-Vázquez, Leticia González, Philipp Marquetand, Thomas Weinacht
Pulse Shape Dependent Strong Field Ionization Viewed with Velocity Map Imaging
Phys. Rev. A, 84, 053422 (2011).
19. P. Marquetand*, M. Richter, J. González-Vázquez, I. Sola, L. González
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Faraday Discuss., 153, 261-273 (2011).
18. M. Richter, P. Marquetand*, J. González-Vázquez, I. Sola, L. González
SHARC - ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings
J. Chem. Theory Comput., 7, 1253 - 1258 (2011).
17. K. Renziehausen, P. Marquetand, V. Engel
On the divergence of time-dependent perturbation theory applied to laser-induced molecular transitions
J. Phys. B: At. Mol. Opt. Phys., 42, 195402/1 - 8 (2009).
16. P. Marquetand, P. Nuernberger, T. Brixner, V. Engel
Molecular dump processes induced by chirped laser pulses
J. Chem. Phys., 129, 074303/1 - 11 (2008).
15. P. Marquetand, V. Engel
Analysis of laser fields for photoassociation and molecular stabilization derived from local control theory
J. Phys. B: At. Mol. Opt. Phys., 41, 074026/1 - 7 (2008).
14. P. Marquetand, P. Nuernberger, G. Vogt, T. Brixner, V. Engel
Properties of wave packets deduced from quantum control fitness landscapes
Europhys. Lett., 80, 53001/1 - 5 (2007).
13. P. Marquetand, V. Engel
Local control theory applied to molecular photoassociation
J. Chem. Phys., 127, 084115/1 - 6 (2007).
12. Z. Chen, V. Stepanenko, V. Dehm, P. Prins, L. Siebbeles, J. Seibt, P. Marquetand, V. Engel, F. Würthner
Photoluminescence and conductivity of self-assembled π-π stacks of perylene bisimide dyes
Chem. Eur. J., 13, 436 - 449 (2007).
11. S. Koller, J. Seibt, P. Marquetand, V. Engel
Application of a reflection principle to spectroscopic transitions in molecular dimersc
Chem. Phys. Lett., 433, 199 - 203 (2006).
10. J. Seibt, P. Marquetand, V. Engel
F. Würthner, Z.Chen, V. Dehm
On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide
Chem. Phys., 328, 354 - 362 (2006).
9. P. Marquetand, V. Engel
Complete local control of molecular excited states photodissociation
Chem. Phys. Lett., 426, 263 - 267 (2006).
8. S. Gräfe, P. Marquetand, V. Engel
Classical aspects emerging from local control of energy and particle transfer in molecules
J. Photochem. Photobiol. A: Chem., 180, 271 - 276 (2006).
Special Issue: "Coherent Control of Photochemical and Photobiological Processes"
7. P. Marquetand, S. Gräfe, D. Scheidel, V. Engel
Local control of the quantum dynamics in multiple potential wells
J. Chem. Phys., 124, 054325/1 - 7 (2006).
6. P. Marquetand, C. Meier, V. Engel
Local control of molecular fragmentation: The role of orientation
J. Chem. Phys., 123, 204320/1 - 7 (2005).
5. P. Marquetand, V. Engel
Predissociation and dissociation dynamics in quantum control fields
Chem. Phys. Lett., 407, 471 - 476 (2005).
4. P. Marquetand, V. Engel
Femtosecond pulse induced predissociation dynamics in static electric fields
Phys. Chem. Chem. Phys., 7, 469 - 474 (2005).
3. P. Marquetand, A. Materny, N. E. Henriksen, V. Engel
Molecular orientation via a dynamically induced pulse-train: Wave packet dynamics of NaI in a static electric field
J. Chem. Phys., 120, 5871 - 5874 (2004).
2. S. Gräfe, P. Marquetand, V. Engel, N. E. Henriksen, K. B. Moller
Quantum control fields from instantaneous dynamics
Chem. Phys. Lett., 398, 180 - 185 (2004).
1. M. Erdmann, P. Marquetand, V. Engel
Combined electronic and nuclear dynamics in a simple model system
J. Chem. Phys., 119, 672 - 679 (2003).