214 citations · 1.2k across the 18 of their papers we have counts for
18 papers
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Philipp Marquetand, Martin Richter, Jesús González-Vázquez +2
Nonadiabatic ab initio molecular dynamics (MD) including spin-orbit coupling (SOC) and laser fields is investigated as a general tool for studies of excited-state processes. Up to…
Roaming leads to amino acid photodamage: A deep learning study of tyrosine
Julia Westermayr, Michael Gastegger, Dora Vörös +4
Although the amino acid tyrosine is among the main building blocks of life, its photochemistry is not fully understood. Traditional theoretical simulations are neither accurate eno…
The quest to simulate excited-state dynamics of transition metal complexes
J. Patrick Zobel, Leticia Gonzalez
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the st…
Stark control of a chiral fluoroethylene derivative
Daniel Kinzel, Philipp Marquetand, Leticia González
Hydrogen dissociation is an unwanted competing pathway if a torsional motion around the C=C double bond in a chiral fluoroethylene derivative, namely (4-methylcyclohexylidene) fluo…
A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
Sebastian Mai, Philipp Marquetand, Martin Richter +2
The photoinduced excited-state dynamics of the keto and enol forms of cytosine is investigated using ab initio surface hopping in order to understand the outcome of molecular beam…
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
Martin Richter, Philipp Marquetand, Jesús González-Vazquez +2
Ab initio molecular dynamics including non-adiabatic and spin-orbit couplings on equal footing is used to unravel the deactivation of cytosine after UV light absorption. Intersyste…
Validating Fewest-Switches Surface Hopping in the Presence of Laser Fields
Moritz Heindl, Leticia González
The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is ev…
Exciton Localization on Ru-based Photosensitizers Induced by Binding to Lipid Membranes
Pedro A. Sánchez-Murcia, Juan José Nogueira, Leticia González
The characterization of electronic properties of metal complexes embedded in membrane environments is of paramount importance to develop efficient photosensitizers in optogenetic a…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…
Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry
Hui Yu, Jose A. Sanchez-Rodriguez, Marvin Pollum +5
The photodynamic properties of molecules determine their ability to survive in harsh radiation environments. As such, the photostability of heterocyclic aromatic compounds to elect…
Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine
Antonio Carlos Borin, Sebastian Mai, Philipp Marquetand +1
The gas phase relaxation dynamics of photoexcited 5-azacytosine has been investigated by means of SHARC (surface-hopping including arbitrary couplings) molecular dynamics, based on…
Machine learning enables long time scale molecular photodynamics simulations
Julia Westermayr, Michael Gastegger, Maximilian F. S. J. Menger +3
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their appli…
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Andrew J. Atkins, Francesco Talotta, Leon Freitag +2
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on t…
Excitation of Nucleobases from a Computational Perspective II: Dynamics
Sebastian Mai, Martin Richter, Philipp Marquetand +1
This Chapter is devoted to unravel the relaxation processes taking place after photoexcitation of isolated DNA/RNA nucleobases in gas phase from a time-dependent perspective. To th…
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai, Thomas Müller, Felix Plasser +3
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the CO…
Insights into the Deactivation of 5-Bromouracil after UV Excitation
Francesca Peccati, Sebastian Mai, Leticia González
5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer the…
Photoelectron Spectra of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil
Matthias Ruckenbauer, Sebastian Mai, Philipp Marquetand +1
Ground- and excited-state UV photoelectron spectra of thiouracils (2-thiouracil, 4-thiouracil and 2,4-dithiouracil) have been simulated using multireference configuration interacti…
Excited-State Dynamics in SO2: II. The Role of Triplet States in the Bound State Relaxation Studied by Surface-Hopping Simulations
Sebastian Mai, Philipp Marquetand, Leticia Gonzalez
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Co…