 | Priv.-Doz. Dr. Philipp Marquetand University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria philipp.marquetand@univie.ac.at +43 1 4277 52764 RID: A-9118-2011 ORCID: 0000-0002-8711-1533 Google Scholar: 4uU-dzoAAAAJ |
| Focus Area |
| We model the interaction of light and matter as well as chemical reactions in real time. Our aim is not only to unravel the underlying processes but also to control them. The systems under consideration reach from diatomics to DNA. Accordingly, different techniques like quantum dynamics or molecular dynamics calculations are employed. |
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| Functions |
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| Memberships |
| Publications |
Excited-state Nonadiabatic Dynamics in Explicit Solvent Using Machine Learned Interatomic Potentials Digital Discovery , , (2025), DOI: 10.1039/D5DD00044K M. Tiefenbacher, B. Bachmair, C. Cheng-Giuseppe, J. Westermayr, P. Marquetand, J. Dietschreit, L. González SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics Chem. Sci. 15, 15880-15890, (2024), DOI: 10.1039/D4SC04164J 108. M. J. Sahre, G. Falk von Rudorff, P. Marquetand, O. Anatole von Lilienfeld Transferability of Atomic Energies from Alchemical Decomposition J. Chem. Phys. 160, 054106, (2024), DOI: 10.1063/5.0187298 107. 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), DOI: 10.1021/acs.jctc.3c00182 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 Nonadiabatic Forward Flux Sampling for Excited-State Rare Events J. Chem. Theory Comput. 19, 1657–1671, (2023), DOI: 10.1021/acs.jctc.2c01088 M. M. Reiner, B. Bachmair, M. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
Recent Advances in Machine Learning for Electronic Excited State Molecular Dynamics Simulations SPR Chemical Modelling 17, 178-200, (2023), DOI: 10.1039/9781839169342 104. J. Westermayr, P. O. Dral, P. Marquetand Focus on Learning Excited-state Properties in General Learning Excited-state Properties. In Quantum Chemistry in the Age of Machine Learning. Chapter 20 , 467-488, (2023), DOI: 10.1016/B978-0-323-90049-2.00004-4 103. K. Cseh, H. Geisler, K. Stanojkovska, J. Westermayr, P. Brunmayr, D. Wenisch, N. Gajic, M. Hejl, M. Schaier, G. Koellensperger, M. 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), DOI: 10.3390/pharmaceutics14112466 102. P. Marquetand Recent Progress in Electro- and Photocatalyst Discovery with Machine Learning Chem. Rev. 122, 15996–15997, (2022), DOI: 10.1021/acs.chemrev.2c00703 101. 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. Syt. (NeurIPS) 35, , (2022) L. Gerard, M. Scherbela, P. Marquetand, P. Grohs Trendbericht Theoretische Chemie 2022: Maschinelles Lernen für elektronisch angeregte Zustände Nachr. Chem. 70, 56-58, (2022), DOI: 10.1002/nadc.20224126281 99. M. Oelschlegel, S. Hua, L. Schmid, P. Marquetand, A. Bäck, J. Borter, J. Lücken, S. Dechert, O. Wenger, I. Siewert, D. Schwarzer, L. González, F. Meyer Luminescent Iridium Complex with a Sulfurated Bipyridine Ligand: PCET Thermochemistry of the Disulfide Unit and Photophysical Properties Inorg. Chem. 61, 13944–13955, (2022), DOI: 10.1021/acs.inorgchem.2c01930 98. B. Kaufman, P. Marquetand, T. Weinacht, T. Rozgonyi Numerical Calculations of Multiphoton Molecular Absorption Phys. Rev. A. 106, 013111, (2022), DOI: 10.1103/PhysRevA.106.013111 97. J. Westermayr, M. Gastegger, D. Vörös, L. Panzenböck, F. Jörg, L. González, P. Marquetand Deep Learning Study of Tyrosine Reveals that Roaming can Lead to Photodamage Nat. Chem. 14 , 914–919, (2022), DOI: 10.1038/s41557-022-00950-z 96. B. Lier, P. Poliak, P. Marquetand, J. Westermayr, C. Oostenbrink BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations J. Chem. Phys. 13, 3812–3818, (2022), DOI: 10.1021/acs.jpclett.2c00654 B. Lier, P. Poliak, P. Marquetand, J. Westermayr, C. Oostenbrink Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand Phys. Chem. Chem. Phys. 23, 24187-24199, (2021), DOI: 10.1039/D1CP03514B 94. G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González, Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst Chem. Sci. 12, 12918-12927, (2021), DOI: 10.1039/D1SC03239A G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González, Cover Image: Photo-Initiated Cobalt Catalyzed Radical Olefin Hydrogenation Chem. Eur. J. 27, 16978-16989, (2021), DOI: 10.1002/chem.202101705 92. H. Geisler, J. Westermayr, K. Cseh, D. Wenisch, V. Fuchs, S. Harringer, S. Plutzar, N. Gajic, M. Hejl, M. A. Jakupec, P. Marquetand, W. Kandioller Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies Inorg. Chem. 60, 9805–9819, (2021), DOI: 10.1021/acs.inorgchem.1c01083 91. G. Cardenas, 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), DOI: 10.3390/catal11040493 90. 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), DOI: 10.1103/PhysRevA.103.023108 89. J. Westermayr, P. Marquetand Machine learning for electronically excited states of molecules Chem. Rev. 121, 9873-9926, (2021), DOI: 10.1021/acs.chemrev.0c00749 J. Westermayr, P. Marquetand Adiabatic elimination in strong-field light-matter coupling Phys. Rev. A 102, 063117, (2020), DOI: 10.1103/PhysRevA.102.063117 87. 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), DOI: DOI:10.1063/5.0026177 86. 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), DOI: 10.1063/5.0021915 J. Westermayr, P. Marquetand Coherent control of internal conversion in strong field molecular ionization Phys. Rev. Lett. 125, 053202 , (2020), DOI: 10.1103/PhysRevLett.125.053202 84. J. Westermayr, P. Marquetand Machine learning and excited-state molecular dynamics Mach. Learn.: Sci. Technol. 1, 043001, (2020), DOI: 10.1088/2632-2153/ab9c3e J. Westermayr, P. Marquetand Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics J. Phys. Chem. Lett. 11, 3828-3834, (2020), DOI: 10.1021/acs.jpclett.0c00527 J. Westermayr, M. Gastegger, 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), DOI: 10.1088/2632-2153/ab88d0 J. Westermayr, F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, P. Marquetand Spectroscopic and Structural Probing of Excited State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction Phys. Rev. X 10, 021016, (2020), DOI: 10.1103/PhysRevX.10.021016 80. S. Mai, P. Marquetand, L. González "Surface Hopping Molecular Dynamics" in L. González, R. Lindh (Eds.): "Quantum Chemistry and Dynamics of Excited States: Methods and Applications" Wiley , Chapter 16, (2020), DOI: 10.1002/9781119417774.ch16 79. J. Westermayr, P. Marquetand Machine Learning for Nonadiabatic Molecular Dynamics In: Hugh Cartwright (ed) Machine Learning in Chemistry: The Impact of Artificial Intelligence Theoretical and Computational Chemistry Series, Royal Society of Chemistry , Chapter 4, (2020), DOI: 10.1039/9781839160233-00076 78. M. Gastegger, P. Marquetand Molecular Dynamics with Neural Network Potentials. In: Schütt K., Chmiela S., von Lilienfeld O., Tkatchenko A., Tsuda K., Müller KR. (eds) Machine Learning Meets Quantum Physics Lecture Notes in Physics, Springer Cham 968, 233-252, (2020), DOI: 10.1007/978-3-030-40245-7_12 77. B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand On maximal multiplicities for Hamiltonians with separable variables (submitted), (2019) B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand Machine Learning Enables Long Time Scale Molecular Photodynamics Simulations Chem. Sci. 10, 8100-8107, (2019), DOI: 10.1039/C9SC01742A Cover Image: J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand OpenMolcas: From Source Code to Insight J. Chem. Theory Comput. 15, 5925-5964, (2019), DOI: 10.1021/acs.jctc.9b00532 I. F. 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 Excited State Dynamics of CH2I2 and CH2BrI studied with UV Pump VUV Probe Photoelectron Spectroscopy J. Chem. Phys. 150, 174201, (2019), DOI: 10.1063/1.5086665 73. M. Gastegger, L. González, P. Marquetand Exploring Density Functional Subspaces with Genetic Algorithms Chemical Monthly 150, 173-182, (2019), DOI: 10.1007/s00706-018-2335-3 72. M. Gastegger, P. Marquetand "Molecular dynamics with neural-network potentials" in K.T. Schütt, S. Chmiela, A. von Lilienfeld, A. Tkatchenko, K. Tsuda, K.-R. Müller (Eds): Machine Learning for Quantum Simulations of Molecules and Materials (submitted), (2018) M. Gastegger, P. Marquetand Strong field vs weak field ionization pump-probe spectroscopy Phys. Rev. A 98, 053416, (2018), DOI: 10.1103/PhysRevA.98.053416 70. 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), DOI: 10.3390/molecules23112836 69. S. Mai, P. Marquetand, L. González Nonadiabatic Dynamics: The SHARC Approach Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1370, (2018), DOI: 10.1002/wcms.1370 Cover Image: "General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics" in F. Lépine, M. J. J. Vrakking (Eds): Attosecond Molecular Dynamics RSC Theoretical and Computational Chemistry Series , Chapter 10, (2018), DOI: 10.1039/9781788012669-00348 S. Mai, F. Plasser, P. Marquetand, L. González Machine Learning for Organic Synthesis: Robots Replacing Chemists? Angew. Chem. Int. Ed. 57, 6978-6980, (2018), DOI: 10.1002/anie.201803562 66. 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), DOI: 10.1063/1.5019667 M. Gastegger, L. Schwiedrzik, M. Bittermann, F. Berzsenyi, P. Marquetand Stepwise Photosensitized Thymine Dimerization Mediated by an Exciton Intermediate Monatsh. Chem. 149, 1-9, (2018), DOI: 10.1007/s00706-017-2108-4 64. M. Gastegger, J. Behler, P. Marquetand Machine learning molecular dynamics for the simulation of infrared spectra Chem. Sci. 8, 6924-6935, (2017), DOI: 10.1039/C7SC02267K M. Gastegger, J. Behler, P. Marquetand Ionic dynamics underlying strong-field dissociative molecular ionization Phys. Rev. A 96, 023404, (2017), DOI: 10.1103/PhysRevA.96.023404 62. 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), DOI: 10.1103/PhysRevA.96.021401 61. P. Marquetand Habilitation Thesis: Molecules and Light University of Vienna , , (2017) 60. 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), DOI: 10.1039/C7CP02258A 59. S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine J. Phys. Chem. B. 121, 5187-5196, (2017), DOI: 10.1021/acs.jpcb.7b02715 S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González Molecular Oxygen Observed by Direct Photoproduction from Carbon Dioxide Phys. Rev. A 95, 011404, (2017), DOI: 10.1103/PhysRevA.95.011404 S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine Phys. Chem. Chem. Phys. 19, 5888-5894, (2017), DOI: 10.1039/C6CP07919A A. Borin, S. Mai, P. Marquetand, L. González The DNA Nucleobase Thymine in Motion - Intersystem Crossing Simulated with Surface Hopping Chem. Phys. 482, 9-15, (2017), DOI: 10.1016/j.chemphys.2016.10.003 S. Mai, M. Richter, P. Marquetand, L. González Challenges in Simulating Light-Induced Processes in DNA Molecules 22, 49, (2017), DOI: 10.3390/molecules22010049 P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases Nat. Commun. 7, 13077, (2016), DOI: 10.1038/ncomms13077 53. C. Rauer, J. J. Nogueira, P. Marquetand, L. González Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics J. Am. Chem. Soc. 138, 15911-15916, (2016), DOI: 10.1021/jacs.6b06701 52. 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), DOI: 10.1021/acs.jpclett.6b00616 51. H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, 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), DOI: 10.1039/C6CP01790H H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses Phys. Rev. A 93, 051401(R), (2016), DOI: 10.1103/PhysRevA.93.051401 V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht 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), DOI: 10.1063/1.4950815 48. M. Ruckenbauer, S. Mai, P. Marquetand, L. González Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra Sci. Rep. 6, 35522, (2016), DOI: 10.1038/srep35522 47. 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), DOI: 10.1103/PhysRevLett.116.063002 P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps J. Chem. Theory Comput. 12, 1207-1219, (2016), DOI: 10.1021/acs.jctc.5b01148 45. B. Curchod, C. Rauer, P. Marquetand, L. González, T. Martinez Communication: GAIMS - Generalized Ab Initio Multiple Spawning for both Internal Conversion and Intersystem Crossing Processes J. Chem. Phys. 144, 101102, (2016), DOI: 10.1063/1.4943571 44. 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), DOI: 10.1063/1.4941948 M. Ruckenbauer, S. Mai, P. Marquetand, L. González Additive polarizabilities in ionic liquids Phys. Chem. Chem. Phys. 18, 1665-1670, (2016), DOI: 10.1039/C5CP06595J 42. 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), DOI: 10.1021/acs.jpca.5b06639 41. M. Gastegger, P. Marquetand High-dimensional neural network potentials for organic reactions and an improved training algorithm J Chem Theory Comput 11, 2187-2198, (2015), DOI: 10.1021/acs.jctc.5b00211 40. S. Mai, P. Marquetand, L. González A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping Int. J. Quant. Chem. 115, 1215-1231, (2015), DOI: 10.1002/qua.24891 S. Mai, P. Marquetand, L. González Ultrafast Intersystem Crossing in SO2 and Nucleobases Springer Proceedings in Physics 162, 509-513, (2015), DOI: 10.1007/978-3-319-13242-6_124 S. Mai, M. Richter, P. Marquetand, L. González Electronic and Structural Elements that Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives J. Am. Chem. Soc. 137, 4368-4381, (2015), DOI: 10.1021/ja512536c 37. S. Mai, M. Richter, P. Marquetand, L. González "Excitation of Nucleobases from a Computational Perspective II: Dynamics" in M. Barbatti, A. C. Borin, S. Ullrich (Eds.): Photoinduced Phenomena in Nucleic Acids Topics in Current Chemistry 355, 99-153, (2015), DOI: 10.1007/128_2014_549 S. Mai, M. Richter, P. Marquetand, L. González Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics Phys. Chem. Chem. Phys. 16, 24423-24436, (2014), DOI: 10.1039/C4CP04158E 35. 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), DOI: 10.1063/1.4892060 34. L. González, P. Marquetand, M. Richter, J. González-Vázquez, I. Sola "Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics" in R. de Nalda and L. Banares (Eds): Ultrafast Phenomena in Molecular Sciences Springer Series in Chemical Physics 107, 145-170, (2014), DOI: 10.1007/978-3-319-02051-8_7 33. S. Mai, P. Marquetand, L. González Non-Adiabatic and Intersystem Crossing Dynamics in SO2. II. The Role of Triplet States in the Bound State Dynamics Studied by Surface-Hopping Simulations J. Chem. Phys. 140, 204302, (2014), DOI: 10.1063/1.4875036 S. Mai, P. Marquetand, L. González "Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization" in S. H. Lin, A. A. Villaeys, Y. Fujimura (Eds): Advances in Multiphoton Processes and Spectroscopy (AMPS), Vol. 21 World Scientific 21, 1-54, (2014), DOI: 10.1142/8851 31. M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl, Volker 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), DOI: 10.1002/jrs.4377 30. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, L. González Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine ChemPhysChem 14, 2920-2931, (2013), DOI: 10.1002/cphc.201300370 29. 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), DOI: 10.1063/1.4776218 28. M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, L. González Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine J. Phys. Chem. Lett. 3, 3090-3095, (2012), DOI: 10.1021/jz301312h 27. D. Geißler, P. Marquetand, J. González-Vázquez, L. González, T. Rozgonyi, T. Weinacht Control of Nuclear Dynamics with Strong Ultrashort Laser Pulses J. Phys. Chem. A 116, 11434-11440, (2012), DOI: 10.1021/jp306686n 26. L. González, P. Marquetand Photoinduced Ultrafast Dynamics and Control of Chemical Reactions: from Quantum to Classical Dynamics Bunsen-Magazin 1, 13-23, (2012) L. González, P. Marquetand Stark Control of a Chiral Fluoroethylene Derivative J. Phys. Chem. A 116, 2743-2749, (2012), DOI: 10.1021/jp207947x 24. J. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, L. González Mixed Quantum-Classical Dynamics in the Adiabatic Representation to Simulate Molecules Driven by Strong Laser Pulses J. Phys. Chem. A 116, 2800-2807, (2012), DOI: 10.1021/jp208997r 23. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, P. Marquetand, T. Weinacht Pulse Shape Dependent Strong Field Ionization Viewed with Velocity Map Imaging Phys. Rev. A 84, 053422, (2011), DOI: 10.1103/PhysRevA.84.053422 22. 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), DOI: 10.1039/C1FD00055A P. Marquetand, M. Richter, 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), DOI: 10.1021/ct1007394 M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González 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), DOI: 10.1088/0953-4075/42/19/195402 19. P. Marquetand, P. Nuernberger, T. Brixner, V. Engel Molecular dump processes induced by chirped laser pulses J. Chem. Phys. 129, 074303/1-11, (2008), DOI: 10.1063/1.2960581 18. 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), DOI: 10.1088/0953-4075/41/7/074026 17. 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), DOI: 10.1209/0295-5075/80/53001 16. P. Marquetand, V. Engel Local control theory applied to molecular photoassociation J. Chem. Phys. 127, 084115/1-6, (2007), DOI: 10.1063/1.2762222 15. P. Marquetand PhD Thesis: Vectorial properties and laser control of molecular dynamics University of Würzburg , , (2007) 14. Z. Chen, V. Stepanenko, V. Dehm, P. Prins, L. Siebbeles, J. Seibt, P. Marquetand, V. Engel, F. Würthner Photoluminescence and conductivity of self-assembled ?-? stacks of perylene bisimide dyes Chem. Eur. J. 13, 436-449, (2007), DOI: 10.1002/chem.200600889 13. 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), DOI: 10.1016/j.cplett.2006.11.012 12. 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), DOI: 10.1016/j.chemphys.2006.07.023 11. P. Marquetand, V. Engel Complete local control of molecular excited states photodissociation Chem. Phys. Lett. 426, 263-267, (2006), DOI: 10.1016/j.cplett.2006.06.003 10. S. Gräfe, P. Marquetand, V. Engel Classical aspects emerging from local control of energy and particle transfer in molecules, Special Issue: "Coherent Control of Photochemical and Photobiological Processes J. Photochem. Photobiol. A: Chem. 180, 271-276, (2006), DOI: 10.1016/j.jphotochem.2006.01.015 9. 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 CCP6 , Daresbury, (2006) 8. 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), DOI: 10.1063/1.2167066 7. P. Marquetand, C. Meier, V. Engel Local control of molecular fragmentation: The role of orientation J. Chem. Phys. 123, 204320/1-7, (2005), DOI: 10.1063/1.2127930 6. P. Marquetand, V. Engel Predissociation and dissociation dynamics in quantum control fields Chem. Phys. Lett. 407, 471-476, (2005), DOI: 10.1016/j.cplett.2005.03.136 5. P. Marquetand, V. Engel Femtosecond pulse induced predissociation dynamics in static electric fields Phys. Chem. Chem. Phys. 7, 469-474, (2005), DOI: 10.1039/B415885G 4. 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), DOI: 10.1016/j.cplett.2004.09.050 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), DOI: 10.1063/1.1695315 2. M. Erdmann, P. Marquetand, V. Engel Combined electronic and nuclear dynamics in a simple model system J. Chem. Phys. 119, 672-679, (2003), DOI: 10.1063/1.1578618 |