Publications in scientific journals
The literature cited below can be obtained via
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94. J. Westermayr, P. Marquetand
Machine Learning Spectroscopy to Advance Computation and Analysis
submitted, (2024). -
93. B. Kaufman, P. Marquetand, T. Rozgonyi, T. Weinacht
Long Lived Electronic Coherences in Molecular Wave Packets Probed with Pulse Shape Spectroscopy
submitted, , (2024). arXiv:2311.10598 [quant-ph] -
92. M. J. Sahre, G. F. von Rudorff, P. Marquetand, O. A. von Lilienfeld
Transferability of atomic energies from alchemical decomposition
J. Chem. Phys., 160, 054106 (2024). arXiv:2311.04784 [physics.chem-ph] -
91. R. van Workum, J. Malhado, P. Marquetand
CASNet: Learning Complete Active Space Orbitals using Message Passing Neural Networks
ChemRxiv DOI: 10.26434/chemrxiv-2023-lwj87 -
90. B. Kaufman, P. Marquetand, T. Rozgonyi, T. Weinacht
Long-Lived Electronic Coherences in Molecules
Phys. Rev. Lett., 131, 263202 (2023). -
89. G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
J. Chem. Theory Comput., 19, 6933–6991 (2023). ChemRxiv DOI:10.26434/chemrxiv-2023-b7f0j-v2 -
88. 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
J. Chem. Theory Comput., 19, 1657–1671 (2023). arXiv:2208.00686 [physics.chem-ph] -
87. P. Marquetand
Recent progress in electro-and photocatalyst discovery with machine learning
Chem. Rev., 122, 15996–15997 (2022). -
86. K. Cseh, H. Geisler, K. Stanojkovska, J. Westermayr, P. Brunmayr, D. Wenisch, N. Gajic, M. Hejl, M. Schaier, G. Koellensperger, M. A Jakupec, P. Marquetand, W. Kandioller
Arene variation of highly cytotoxic tridentate naphthoquinone-based ruthenium (II) complexes and in-depth in vitro studies
Pharmaceutics, 14, 2466 (2022). -
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., 61, 13944-13955 (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] -
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] -
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). -
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 -
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).
Book chapters, etc.
-
16. P. Marquetand
Photodynamics With Neural Networks and Kernel Ridge Regression
Comprehensive Computational Chemistry, 4, 413-426 (2023). -
15. J. Westermayr, P. Dral, P. Marquetand
Learning excited-state properties
in: Quantum Chemistry in the Age of Machine Learning (2023). -
14. P. Marquetand
Trendbericht Theoretische Chemie 2022: Maschinelles Lernen für elektronisch angeregte Zustände
Nachr. Chem., 70, 56-58 (2022). -
13. B. Bachmair, M. M. Reiner, M. Tiefenbacher, P. Marquetand
Recent advances in machine learning for electronic excited state molecular dynamics simulations
in: SPR - Chemical Modelling, (Ed.: H. Bahmann, J. C. Tremblay) Royal Society of Chemistry (2022). -
12. J. Westermayr, P. Marquetand
Machine Learning for Nonadiabatic Molecular Dynamics
in: Machine Learning in Chemistry: The Impact of Artificial Intelligence, (Ed.: H. Cartwright) Royal Society of Chemistry (2020). -
11. S. Mai, P. Marquetand, L. González
Surface hopping molecular dynamics
in: Quantum Chemistry and Dynamics of Excited States: Methods and Applications, (Eds.: L. González, R. Lindh) Wiley (2019). -
10. B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand
On maximal multiplicities for Hamiltonians with separable variables
arXiv:1908.02752 [math.CO] (2019). -
9. M. Gastegger, P. Marquetand
Molecular dynamics with neural-network potentials
in: Machine Learning for Quantum Simulations of Molecules and Materials, (Eds.: K.T. Schütt, S. Chmiela, A. von Lilienfeld, A. Tkatchenko, K. Tsuda, K.-R. Müller) Springer (2018). arXiv:1812.07676 [physics.chem-ph] (2018). -
8. S. Mai, F. Plasser, P. Marquetand, L. González
General trajectory surface hopping method for ultrafast nonadiabatic dynamics
in: Chemistry and Molecular Physics on the Attosecond Timescale: Theoretical Approaches, (Eds.: F. Lépine, M. J. J. Vrakking) Theoretical and Computational Chemistry Series, Royal Society of Chemistry (2018). -
7. P. Marquetand
Molecules and Light
Habilitation Thesis
University of Vienna (2017). -
6. S. Mai, M. Richter, P. Marquetand, L. González
Excitation of Nucleobases from a Computational Perspective II: Dynamics
in: Topics in Current Chemistry, Photoinduced Phenomena in Nucleic Acids, (Eds.: M. Barbatti, A. C. Borin, S. Ullrich) Springer, Heidelberg (2014). -
5. P. Marquetand, T. Weinacht, T. Rozgonyi, J. González-Vazquez, D. Geißler, L. González
Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization
in: Advances in Multiphoton Processes and Spectroscopy, Vol. 21, (Ed.: Y. Fujimura) World Scientific, Singapore, pp. 1-54 (2014). -
4. L. González, P. Marquetand, Martin Richter, Jesús González-Vázquez, Ignacio Sola
Ultrafast laser-induced processes described by ab initio molecular dynamics
in: Ultrafast Phenomena in Molecular Sciences, (Eds.: Rebeca de Nalda, Luis Bañares) Springer, Heidelberg, Springer Series in Chem. Phys., 107, 145-170 (2014). -
3. L. González, P. Marquetand
Photoinduced ultrafast dynamics and control of chemical reactions: From quantum to classical dynamics
Bunsen Magazin 1, 13 - 23 (2012). arXiv:2003.14320 [physics.chem-ph] (2019). -
2. P. Marquetand, S. Gräfe, V. Engel, C. Meier
Instantaneous dynamics and quantum control: principles and applications
in: B. Lasorne and G. A. Worth (eds.), Coherent Control of Molecules, 2006, CCP6, Daresbury. -
1. P. Marquetand
Vectorial properties and laser control of molecular dynamics
PhD thesis
University of Würzburg (2007).
Talks
-
71. P. Marquetand*
Excited-state molecular dynamics based on machine learning
ETH Zurich PC-Kolloquium, Zurich, Switzerland, 04/10/2022 -
70. P. Marquetand*
Machine learning for excited-state molecular dynamics
ISTA seminar (invited by B. Cheng), Klosterneuburg, Austria, 27/09/2022 -
69. P. Marquetand*
Machine learning and beyond – from ground-state wave functions to excited-state dynamics
Symposium on Theoretical Chemistry 2022, Heidelberg, Germany, 18-22/09/2022 -
68. P. Marquetand*
ML molecular dynamics: excited states
CECAM school: Machine Learning and Quantum Computing for Quantum Molecular Dynamics, Paris, France, 05-09/09/2022 -
67. P. Marquetand*
Machine learning potentials II: Kernel-based methods
Machine Learning for Materials Hard and Soft, Vienna, Austria, 11-22/07/2022 -
66. P. Marquetand*
Machine learning potentials I: Neural networks
Machine Learning for Materials Hard and Soft, Vienna, Austria, 11-22/07/2022 -
65. P. Marquetand*
Machine learning for excited-state molecular dynamics
(online event) International Conference on Theoretical and High Performance Computational Chemistry 2022, Beijing, China, 12-13/07/2022 -
64. P. Marquetand*
Machine learning for excited-state molecular dynamics
Beilstein Bozen Symposium 2022 "Simulation and AI in the Future of Science", Rüdesheim, Germany, 17-19/05/2022 -
63. P. Marquetand*
Machine learning and rare-event sampling for excited states
University of Basel, Department of Chemistry, Basel, Switzerland, 13/04/2022 -
62. P. Marquetand*
Machine learning and rare-event sampling for excited states
(online event), Anatole von Lilienfeld's group seminar, 07/04/2022 -
61. P. Marquetand*
Machine learning for nonadiabatic excited-state molecular dynamics
(online event), Pacifichem Symposium "Supercharging Computational Chemistry with AI", Honolulu, Hawaii, USA, 16-21/12/2021 -
60. P. Marquetand*
Making molecular movies more reliable
(online event), Pacifichem Symposium "Electronic and Nuclear Structure Theory: Quantum Dynamics for Electronic Ground and Excited States", Honolulu, Hawaii, USA, 16-21/12/2021 -
59. P. Marquetand*
Excited-state machine learning molecular dynamics
Doctoral School of Chemistry Panel A Retreat 2021, Seitenstetten, Austria, 17-19/11/2021 -
58. P. Marquetand*
Nonadiabatic machine learning molecular dynamics
(hybrid event), CECAM workshop "Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and non-adiabatic processes", Toulouse, France, 27-30/09/2021 -
57. P. Marquetand*
Excited-state molecular dynamics with machine learning potentials
(hybrid event), 13th Annual Retreat of the Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, Heidelberg, Germany, 20-21/09/2021 -
56. P. Marquetand*
Machine learning, molecules and light
(hybrid event), ETHZ/EPFL Summer School 2021 Big Data and Machine Learning in Chemistry, Lausanne, Switzerland, 07-09/06/2021 -
55. P. Marquetand*
Electronic excited state machine learning
(online event), Helmholtz-Center Berlin for Materials and Energy and Free University Berlin (invited by A. Bande), Berlin, Germany, 17/05/2021 -
54. P. Marquetand*
Excited-state machine learning molecular dynamics
(online event), CNLS workshop "Machine Learning in Chemical and Materials Sciences", Los Alamos, USA, 10-14/05/2021 -
53. P. Marquetand*
Machine learning for nonadiabatic dynamics simulations
(online event), Department seminar, University of Rostock, Institute of Physics (invited by O. Kühn), Rostock, Germany, 04/05/2021 -
52. P. Marquetand*
Machine learning and data-driven chemistry
(online event), Newcastle University, School of Natural and Environmental Sciences, Newcastle, UK, 17/03/2020 -
51. P. Marquetand*
Nonadiabatic machine learning molecular dynamics
(online event), Department seminar, Universidade de São Paulo, Instituto de Química (invited by A. C. Borin), São Paulo, Brasil, 04/12/2020 -
50. P. Marquetand*
Machine learning molecular dynamics and ab initio simulations for time-resolved photo-electron spectroscopy and ultrafast electron diffraction
Joint Theoretical Chemistry Seminar (invited by O. Vendrell), Heidelberg, Germany, 03/06/2019 -
49. P. Marquetand
Machine learning for nanosecond excited-state dynamics
Bunsentagung 2019, Jena, Germany, 30/05-01/06/2019 -
48. P. Marquetand*
Excited-state Dynamics Simulations with Machine Learning
Physical Chemistry Seminar (invited by O. A. von Lilienfeld), Basel, Switzerland, 22/05/2019 -
47. P. Marquetand*
Simulation of ground and excited-state molecular dynamics with machine learning
Developing High-Dimensional Potential Energy Surfaces – From the Gas Phase to Materials, Göttingen, Germany, 24/04-26/04/2019 -
46. P. Marquetand*
Molecules and Light: Insights from dynamics simulations and machine learning
University of Regensburg, Regensburg, Germany, 08/06/2018 -
45. P. Marquetand*
Neural Network Potentials for Molecular Dynamics
CECAM workshop: Machine Learning at Interfaces, Lausanne, Switzerland, 04/06-08/06/2018 -
44. P. Marquetand*
Machine Learning Potentials for Molecular Dynamics
SimTech 2018, Stuttgart, Germany, 26/03-28/03/2018 -
43. P. Marquetand*
Machine Learning Potentials for Infrared Spectra from Molecular Dynamics
MOLIM meeting Graz 2018, Graz, Austria, 04/02-07/02/2018 -
42. P. Marquetand*
Neural networks for molecular dynamics and infrared spectra
Applied Machine Learning Days, Lausanne, Switzerland, 27/01-30/01/2018 -
41. P. Marquetand*
Using ionization to probe excited-state dynamics
Hebrew University - Universität Wien Seminar, Hebrew University of Jerusalem, Israel, 31/10-01/11/2017 -
40. P. Marquetand*
Machine learning and quantum chemistry
EON (ELSI origins network) workshop on computational chemistry, Tokyo Institute of Technology, Japan, 10-13/10/2017 -
39. P. Marquetand+
Dynamique non-adiabatique, ionisation et résaux de neurones
Laboratoire de Modélisation et Simulation Multi-Echelle, Université Paris-Est Marne la Vallée, France, 12/09/2017 -
38. P. Marquetand*
Neural network potentials and excited-state molecular dynamics
Symposium on Theoretical Chemistry, Basel, Switzerland, 21-25/08/2017 -
37. P. Marquetand+
Artificial neural networks and excited-state molecular dynamics
Laboratoire de Chimie et Physique Quantiques, Toulouse, France, 16/02/2017 -
36. P. Marquetand+
Machine learning potentials and excited-state molecular dynamics
Vanicek group, Lausanne, Switzerland, 10/02/2017 -
35. P. Marquetand+
SHARC dynamics of nucleobases and machine learning potentials
Theoretical Chemistry Colloquia (invited by M. Römelt), Bochum, Germany, 01/02/2017 -
34. P. Marquetand+
Artificial neural networks and excited-state molecular dynamics
Boese group, Graz, Austria, 18/11/2016 -
33. P. Marquetand
Strong field molecular ionization: Going to pulses too short for vibrations
XLIC WG3 workshop: Control of chemical reactivity, Belfast, Northern Ireland, 04-05/04/2016 -
32. P. Marquetand+
Molécules et lumière : Un aperçu par des simulations
CTMM, Montpellier, 29/02/2016 -
31. P. Marquetand*
Neural networks and semiclassical dynamics
14th Central European Symposium on Theoretical Chemistry, Banská Bystrica, Slovakia, 06 – 09/09/2015 -
30. P. Marquetand*
Semiclassical molecular dynamics and artificial neural networks
MOLIM general meeting, Marne - La Vallée, France, 27-29/08/2015. -
29. P. Marquetand*
Kalman Filter Training
From Many-Body Hamiltonians to Machine Learning and Back, Berlin, Germany, 11-13/05/2015 -
28. P. Marquetand
Simulating Surface-enhanced Raman Scattering Using a Combined Electrodynamics/Time-Dependent Densitiy Functional Theory approach
International Symposium on Nanophotonics, Jena, Germany, 27-28/11/2014 -
27. P. Marquetand
Simulating Chemical and Electromagnetic Effects in Surface-Enhanced Raman Scattering
XXIV. ICORS, Jena, Germany, 10-15/08/2014 -
26. P. Marquetand+
Molecules and light – with a focus on surface-enhanced spectroscopy
Fink group, Tübingen, Germany, 04/06/2014 -
25. P. Marquetand*
Nonadiabatic semiclassical dynamics including spin-orbit couplings
CECAM workshop: Recent progress in adiabatic and non-adiabatic methods in quantum dynamics, Lausanne, Switzerland, 12-15/05/2014 -
24. P. Marquetand*
Strong field ionization, laser control and dynamics of small molecules
XLIC WG3 workshop: Control of chemical reactivity, Birmingham, Great Britain, 14-16/04/2014 -
23. P. Marquetand+
Dynamics in molecules – from SERS spectroscopy to photorelaxation
Quantum Dynamics of Nanoobjects group at IPCMS, Strasbourg, France, 11/04/2014 -
22. P. Marquetand*
Ab initio molecular dynamics including intersystem crossings
QRS 12, Bordeaux, France, 10-14/06/2013 -
21. P. Marquetand+
The role of triplet states in the photorelaxation of sulphur dioxide: a surface hopping study
Stolow group, NRC, Ottawa, Canada, 20/09/2012 -
20. P. Marquetand
The Role of Intersystem Crossing in the Photorelaxation of the DNA Nucleobase Cytosine: a Surface Hopping Study
GRS Atomic & Molecular Interactions 2012, Easton (MA), USA, 14 - 15/07/2012 -
19. P. Marquetand*
Full-dimensional dynamics using SHARC
HDQD 2012, Birmingham, Great Britain, 12 - 14/04/2012 -
18. P. Marquetand+
SHARC - Surface Hopping Dynamics with Laser Interactions and Spin-Orbit Couplings
Gräfe group, Vienna, Austria, 06/03/2012 -
17. P. Marquetand+
The semiclassical SHARC method - laser interactions and spin-orbit coupling in molecular dynamics
Vienna, Austria, 02/02/2012 -
16. P. Marquetand*, M. Richter, J. González-Vázquez, J. Bajo, I. Sola, J. Santamaria, L. González
Mixed quantum-classical dynamics with surface hopping including arbitrary couplings
SASP XVIII, Alpe d'Huez, France, 22 – 27/01/2012 -
15. P. Marquetand+, M. Richter, J. González-Vázquez, I. Sola, L. González
Mixed quantum-classical dynamics including spin-orbit couplings and laser interactions
Saalfrank group, Potsdam, Germany, 18/01/2012 -
14. P. Marquetand+
First results on IR control of Bromoiodomethane after strong-field ionization
Hungarian Academy of Sciences, Budapest, Hungary, 12/12/2011 -
13. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
Semiclassical molecular dynamics including spin-orbit coupling and electric fields
ISTCP-VII, Tokyo, Japan, 02 – 08/09/2011 -
12. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Faraday Discussions 153, Leeds, Great Britain, 25 – 27/07/2011 -
11. P. Marquetand*
Fitness landscapes in quantum control
3rd annual workshop of the CM0702 COST action CUSPFEL, Hersonissos, Greece, 20 - 22/10/2010 -
10. P. Marquetand+
Control of molecular dynamics
Invited Talk, Jena, Germany, 17/11/2009 -
9. P. Marquetand, D. Laage, P. Kiefer, J. T. Hynes
Le transfert de proton en solution aqueuse peut-il être induit par radiation infrarouge ?
Journées de Modélisation 2009, Paris, France, 15 - 16/06/2009 -
8. P. Marquetand, V. Engel
Analysis of photoassociation laser fields derived from local control theory
3. Workshop zur Ultrakurzzeitphysik und Quantenkontrolle, Damüls, Austria, 17 - 20/02/2008 -
7. P. Marquetand, P. Nuernberger, G. Vogt, T. Brixner, V. Engel
Characteristics of wavepacket evolution from quantum control landscapes
DPG Frühjahrstagung 2007, Düsseldorf, 19 - 23/03/2007 -
6. P. Marquetand, P. Nuernberger, G. Vogt, T. Brixner, V. Engel
Characteristics of wavepacket evolution from quantum control landscapes
2. Workshop zur Ultrakurzzeitphysik und Quantenkontrolle, Mellau, Austria, 15 - 18/02/2007 -
5. P. Marquetand, V. Engel
Laser control of directional rotational motion in molecular motors
1st European Chemistry Congress, Budapest, 27 - 31/08/2006 -
4. P. Marquetand*, S. Gräfe, V. Engel, C. Meier
Instantaneous dynamics and quantum control fields: principles and numerical applications
Eingeladener Vortrag: Vertretung von C. Meier
CCP6-Workshop on Coherent Control of Molecules, Birmingham, 03 - 05/07/2006 -
3. P. Marquetand, V. Engel
Die Rolle der Rotationsbewegung in der lokalen Kontrolltheorie
1. Workshop zur Ultrakurzzeitphysik und Quantenkontrolle, Neustift/Stubaital, 19 – 22/01/2006 -
2. P. Marquetand, C. Meier, V. Engel
Local control of molecular fragmentation: The role of orientation
DPG Frühjahrstagung 2006, Frankfurt, 13 - 17/03/2006 -
1. P. Marquetand, V. Engel
Femtosecond pulse induced predissociation dynamics in static electric fields
DPG Frühjahrstagung 2005, Berlin, 04 - 09/03/2005
Poster presentations
-
20. P. Marquetand, M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, C. Dellago
Sampling rare events in electronic excited states
Molecular Interactions and Dynamics Gordon Research Conference, Stonehill College, USA, 10-15/07/2022 -
19. P. Marquetand
Machine learning for dynamics simulations
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining, Austria, 09/09-12/09/2019 -
18. P. Marquetand
SHARC molecular dynamics and neural networks
CECAM workshop: Molecular Quantum Dynamics Methods, Lausanne, Switzerland, 15/06-19/06/2015 -
17. P. Marquetand, M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl
Simulating surface-enhanced Raman scattering
STC 2014, Vienna, Austria, 14/09 - 18/09/2014 -
16. P. Marquetand, M. Ruckenbauer, T. Rozgonyi, M. Poetzlberger, W. Lunden, P. Sándor, T. Weinacht
Simulating strong-field ionization of small molecules
AttoFEL & XLIC WG1 meeting 2014, London, Great Britain, 30/06 - 04/07/2014 -
15. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
The Role of Intersystem Crossing in the Photorelaxation of the DNA Nucleobase Cytosine: a Surface Hopping Study
GRC Atomic & Molecular Interactions 2012, Easton (MA), USA, 15 - 20/07/2012 -
14. P. Marquetand, T. Rozgonyi, J. González-Vázquez, D. Geißler, T. Weinacht, L. González
Unraveling the dynamics in dihalomethanes after strong-field ionization
COST CUSPFEL meeting, Cluj-Napoca, Romania, 21 – 23/03/2012 -
13. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
Surface-hopping ab initio molecular dynamics including arbitrary couplings
FEMTO10, Madrid, Spain, 10 – 15/07/2011 -
12. P. Marquetand, D. Laage, J. T. Hynes
Proton transfer in aqueous solution induced by infrared radiation
Journée de prospective scientifique, Paris, France, 20/01/2009 -
11. P. Marquetand, V. Engel
Analysis of laser fields for photoassociation and molecular stabilization derived from local control theory
2nd European Chemistry Congress, Torino, Italy, 16 - 20/09/2008 -
10. P. Marquetand, V. Engel
Local control theory applied to molecular photoassociation
DPG Frühjahrstagung 2008, Darmstadt, 10 – 14/03/2008 -
9. P. Marquetand, V. Engel
Elementary reaction steps controlled by laser light
Chem-SyStM 2007, Würzburg, 04/12/2007 -
8. P. Marquetand, V. Engel
Local control of the quantum dynamics in multiple potential wells
DPG Frühjahrstagung 2007, Düsseldorf, 19 - 23/03/2007 -
7. P. Marquetand, V. Engel
Laser control of directional rotational motion in molecular motors
1st European Chemistry Congress, Budapest, 27 - 31/08/2006 -
6. P. Marquetand, V. Engel
Local control of the quantum dynamics in multiple potential wells
Posterpreis der Quantum information, Quantum optics and Quantum control group (QQQ) des IOP.
CCP6-Workshop on Coherent Control of Molecules, Birmingham, 03 - 05/07/2006 -
5. P. Marquetand, C. Meier, V. Engel
Local control of molecular fragmentation: The role of orientation
Bunsen-Tagung 2006, Erlangen, 25 - 27/05/2006 -
4. P. Marquetand, S. Gräfe, V. Engel
Classical aspects of local control theory
JCF-Frühjahrssymposium 2006, Konstanz, 16 - 18/03/2006 -
3. P. Marquetand, V. Engel
Predissociation and dissociation dynamics in quantum control fields
GDCh-Jahrestagung 2005, Düsseldorf, 11 - 14/09/2005 -
2. P. Marquetand, V. Engel
Quantum control fields from instantaneous dynamics
JCF-Frühjahrssymposium 2005, Berlin, 07 - 09/04/2005 -
1. 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
DPG Frühjahrstagung 2004, München, 22 - 26/03/2004
Miscellaneous
-
3. P. Marquetand
17. Central European Symposium on Theoretical Chemistry
Artikel
Nachr. Chem. 67, 86 - 86 (2019). -
2. P. Marquetand
Das JungChemikerForum und die GDCh-Jahrestagung
Artikel
Nachr. Chem. 53, 1283 - 1284 (2005). -
1. P. Marquetand
Das JCF Würzburg
Posterpräsentation
GDCh-Jahrestagung 2005, Düsseldorf, 11 - 14/09/2005