A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

מאת Mai, Sebastian, Marquetand, Philipp, González, Leticia
הוצא לאור ב J Phys Chem A (2015)

Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

מאת Mai, Sebastian, Marquetand, Philipp, González, Leticia
הוצא לאור ב J Phys Chem Lett (2016)

Machine learning molecular dynamics for the simulation of infrared spectra

מאת Gastegger, Michael, Behler, Jörg, Marquetand, Philipp
הוצא לאור ב Chem Sci (2017)

Machine Learning for Organic Synthesis: Are Robots Replacing Chemists?

מאת Maryasin, Boris, Marquetand, Philipp, Maulide, Nuno
הוצא לאור ב Angew Chem Int Ed Engl (2018)

Nonadiabatic dynamics: The SHARC approach

מאת Mai, Sebastian, Marquetand, Philipp, González, Leticia
הוצא לאור ב Wiley Interdiscip Rev Comput Mol Sci (2018)

Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics

מאת Westermayr, Julia, Gastegger, Michael, Marquetand, Philipp
הוצא לאור ב J Phys Chem Lett (2020)

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

מאת Richter, Martin, Mai, Sebastian, Marquetand, Philipp, González, Leticia
הוצא לאור ב Phys Chem Chem Phys (2014)

Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra

מאת Ruckenbauer, Matthias, Mai, Sebastian, Marquetand, Philipp, González, Leticia
הוצא לאור ב Sci Rep (2016)

Stepwise photosensitized thymine dimerization mediated by an exciton intermediate

מאת Rauer, Clemens, Nogueira, Juan J., Marquetand, Philipp, González, Leticia
הוצא לאור ב Monatsh Chem (2017)

Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil

מאת Mai, Sebastian, Mohamadzade, Abed, Marquetand, Philipp, González, Leticia, Ullrich, Susanne
הוצא לאור ב Molecules (2018)

Challenges in Simulating Light-Induced Processes in DNA

מאת Marquetand, Philipp, Nogueira, Juan J., Mai, Sebastian, Plasser, Felix, González, Leticia
הוצא לאור ב Molecules (2016)

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

מאת Plasser, Felix, Ruckenbauer, Matthias, Mai, Sebastian, Oppel, Markus, Marquetand, Philipp, González, Leticia
הוצא לאור ב J Chem Theory Comput (2016)

Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

מאת Mai, Sebastian, Ashwood, Brennan, Marquetand, Philipp, Crespo-Hernández, Carlos E., González, Leticia
הוצא לאור ב J Phys Chem B (2017)

Machine learning enables long time scale molecular photodynamics simulations

מאת Westermayr, Julia, Gastegger, Michael, Menger, Maximilian F. S. J., Mai, Sebastian, González, Leticia, Marquetand, Philipp
הוצא לאור ב Chem Sci (2019)

The origin of efficient triplet state population in sulfur-substituted nucleobases

מאת Mai, Sebastian, Pollum, Marvin, Martínez-Fernández, Lara, Dunn, Nicholas, Marquetand, Philipp, Corral, Inés, Crespo-Hernández, Carlos E., González, Leticia
הוצא לאור ב Nat Commun (2016)

Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives

מאת Crespo-Hernández, Carlos E., Martínez-Fernández, Lara, Rauer, Clemens, Reichardt, Christian, Mai, Sebastian, Pollum, Marvin, Marquetand, Philipp, González, Leticia, Corral, Inés
הוצא לאור ב J Am Chem Soc (2015)

Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies

מאת Geisler, Heiko, Westermayr, Julia, Cseh, Klaudia, Wenisch, Dominik, Fuchs, Valentin, Harringer, Sophia, Plutzar, Sarah, Gajic, Natalie, Hejl, Michaela, Jakupec, Michael A., Marquetand, Philipp, Kandioller, Wolfgang
הוצא לאור ב Inorg Chem (2021)