2025
article
OpenAlex
Aalim S. Abdullah, Yingze Wang, Maximilian F. S. J. Menger, Selim Sami et autres
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled nonbonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often …
us, de, ru
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Accès ouvert
2025
preprint
OpenAlex
David Picconi, Maximilian F. S. J. Menger, Elisa Palacino‐González, Edison X. Salazar et autres
Quasiclassical methods for nonadiabatic molecular dynamics, based on the Mayer-Miller-Stock-Thoss mapping, are implemented in the open source computer package PySurf. This complements the implementation of surface hopping approaches performed in previous works, and leads to a unified code that allows nonadiabatic dynamics …
de, nl, es
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Accès ouvert
2025
preprint
OpenAlex
David Picconi, Maximilian F. S. J. Menger, Elisa Palacino‐González, Edison X. Salazar et autres
Quantum-classical methods for nonadiabatic molecular dynamics, based on the Mayer-Miller-Stock-Thoss mapping, are implemented in the open source computer package PySurf. This complements the implementation of surface hopping approaches performed in previous works, and leads to a unified code that allows nonadiabatic dynamics …
de, nl
(code pays fourni par la source)
2025
article
OpenAlex
Anjan Chattopadhyay, Maximilian F. S. J. Menger, Dilawar Singh Sisodiya, Horst Köppel
The photodynamics and UV spectroscopy of decatetraene following excitation to the bright 1B u state are studied theoretically, based on ab initio computations of the underlying potential energy (PE) surfaces. Both photophysical and photochemical aspects are investigated. The former involves smaller amplitude …
in, de
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Accès ouvert
2025
article
OpenAlex
David Picconi, Maximilian F. S. J. Menger, Elisa Palacino‐González, Edison X. Salazar et autres
, by the multiconfigurational time-dependent Hartree method. Illustrative calculations, performed using the whole set of available propagators, are presented for different harmonic and anharmonic two-state models, exhibiting various degrees of correlation between vibrational modes.
de, nl, es
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2025
article
OpenAlex
Behnam Nikoobakht, Maximilian F. S. J. Menger, Horst Köppel
The influence of Criegee intermediates [CH 2 OO, (CH 3 ) 2 COO, syn - and anti -CH 3 CH 2 CHOO] on atmospheric chemistry depends significantly on their photodissociation dynamics under irradiation by sunlight.
de
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Accès ouvert
2024
article
OpenAlex
Alexander Preinfalk, Rik Oost, Maximilian F. S. J. Menger, Marwan Simaan et autres
Abstract Eine enantiokonvergente, palladiumkatalysierte Negishi‐Kreuzkupplung mit racemischen sekundären Organozink‐Reagenzien wurde entwickelt, die den Zugang zu enantioangereicherten 1,1‐Diarylalkan‐Motiven in hohen Ausbeuten und Enantioselektivitäten ermöglicht. Berechnungsdaten deuten darauf hin, dass die Racemisierung von Organozink‐Verbindungen höchstwahrscheinlich durch einen gebrückten bimolekularen Mechanismus erfolgt.
at
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Accès ouvert
2024
article
OpenAlex
Alexander Preinfalk, Rik Oost, Maximilian F. S. J. Menger, Marwan Simaan et autres
An enantioconvergent palladium-catalyzed Negishi cross-coupling with racemic secondary organozinc reagents has been developed, enabling access to enantioenriched 1,1-diarylalkane motifs in high yields and enantioselectivities. Computational data indicates that the racemization of organozinc compounds most likely occurs through a bridged bimolecular mechanism.
at
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Accès ouvert
2024
article
OpenAlex
Edison X. Salazar, Maximilian F. S. J. Menger, Shirin Faraji
Photoinduced nonadiabatic processes play a crucial role in a wide range of disciplines, from fundamental steps in biology to modern applications in advanced materials science. A theoretical understanding of these processes is highly desirable, and trajectory surface hopping (TSH) has proven to …
nl, de
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2024
conference-paper
OpenAlex
Valentin D. Hannibal, Maximilian F. S. J. Menger, Horst Köppel
Abstract The multi-state vibronic interactions in the benzene radical cation are investigated theoretically, based on an ab initio quantum dynamical approach. The three lowest doubly degenerate and two lowest non-degenerate electronic states are included, amounting to eight electronic component states and 28 …
de
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2023
article
OpenAlex
Maximilian F. S. J. Menger, Horst Köppel
The nonadiabatic photodynamics of all-trans linear polyenes with N = 4–8 conjugated double bonds is studied from an electronic structure perspective. Excitation energies and stationary points for the 1 B u and 2 A g singlet states have been computed by using …
de
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Accès ouvert
2023
article
OpenAlex
Maximilian F. S. J. Menger, Qi Ou, Yihan Shao, Shirin Faraji et autres
Photoinduced processes play a crucial role in a multitude of important molecular phenomena. Accurately modeling these processes in an environment other than a vacuum requires a detailed description of the electronic states involved as well as how energy flows are coupled to …
nl, de, us
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