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List of works by Sebastian Mai

2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies

scientific article published on 20 June 2017

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

scientific article

Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine

scientific article published on 8 February 2017

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.

scientific article published on 28 January 2016

Challenges in Simulating Light-Induced Processes in DNA

Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study

scientific article published on 17 March 2020

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

scientific article

Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives.

scientific article published on 25 March 2015

Excitation of nucleobases from a computational perspective II: dynamics ⬇️

scientific article published on January 2015

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects

scientific article published on 6 October 2017

Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses

scientific article published on 01 December 2019

Insights into the deactivation of 5-bromouracil after ultraviolet excitation ⬇️

scientific article published in April 2017

Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry.

scientific article

Interstate vibronic coupling constants between electronic excited states for complex molecules.

scientific article published in March 2018

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

scientific article published on 11 May 2016

Machine learning enables long time scale molecular photodynamics simulations

scientific article published on 05 August 2019

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

article

Nonadiabatic dynamics: The SHARC approach

scientific article published on 09 May 2018

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

scientific article published on 01 August 2014

Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil ⬇️

scientific article published in February 2016

Quantitative wave function analysis for excited states of transition metal complexes

Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra.

scientific article published on 20 October 2016

Ruthenium(II) Photosensitizers of Tridentate Click-Derived Cyclometalating Ligands: A Joint Experimental and Computational Study

Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine

scientific article published on 25 July 2013

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

scientific article published in November 2017

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

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

scientific article published on 05 October 2016

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

scientific article

Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution

scientific article published on 27 September 2019

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