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Steering photoinduced electron transfer in intramolecular photocatalysts by peripheral ligand control

Benedikt Bagemihl, Carolin Müller, Georgina E. Shillito, Marco Hartkorn, Alexander K. Mengele, Stephan Kupfer, Benjamin Dietzek- Ivanšić, Sven Rau

Version 1 posted 11 December 2023

309

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Physical Chemistry

Working Paper

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

905

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2

Citations

Catalysis

Working Paper

Which bridge to cross, which mountain to climb – Supramolecular Photocatalysis Outpacing Conventional Catalysis

Linda Zedler, Pascal Wintergerst, Alexander Mengele, Carolin Müller, Chunyu Li, Benjamin Dietzek-Ivanšić, Sven Rau

Version 1 posted 23 November 2021

288

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Inorganic Chemistry

Working Paper

Pyrimidoquinxoalinophenanthroline opens next chapter in design of bridging ligands for artificial photosynthesis

Jannik Brückmann, Carolin Müller, Tamar Maisuradze, Alexander Mengele, Djawed Nauroozi, Sven Fauth, Andreas Gruber, Stefanie Gräfe, Kerstin Leopold, Stephan Kupfer, Benjamin Dietzek-Ivansic, Sven Rau

Version 2 posted 15 October 2021

435

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Theoretical and Computational Chemistry

Working Paper

Assessing the dynamics of hemithioindigo-based photoswitches using multi-state molecular mechanics

Elias Harrer, Carolin Müller, Henry Dube, Dirk Zahn

Version 1 posted 04 December 2024

328

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Physical Chemistry

Working Paper

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

947

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2

Citations

Theoretical and Computational Chemistry

Working Paper

SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics

Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, Julia Westermayr

Version 1 posted 24 June 2024

611

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Theoretical and Computational Chemistry

Working Paper

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See

Almaz Khabibrakhmanov, Matteo Gori, Carolin Müller, Alexandre Tkatchenko

Version 1 posted 21 October 2024

649

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1

Citations

Theoretical and Computational Chemistry

Working Paper

From Triplet to Twist: The Photochemical E/Z-Isomerization Pathway of the NIR Photoswitch peri-Anthracenethioindigo

Martina Hartinger, Maximilian Herm, Christoph Schüßlbauer, Laura Köttner, Dirk Guldi, Henry Dube, Carolin Müller

Version 1 posted 19 May 2025

70

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Inorganic Chemistry

Working Paper

Multifunctional Polyoxometalate-Platforms for Supramolecular Light-driven Hydrogen Evolution

Salam Maloul, Matthias van den Borg, Carolin Müller, Linda Zedler, Alexander Mengele, Daniel Gaissmaier, Timo Jacob, Sven Rau, Benjamin Dietzek-Ivansic, Carsten Streb

Version 1 posted 24 September 2021

396

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Refine Search

13 results in Carolin Müller in Authors: Carolin Müller

Steering photoinduced electron transfer in intramolecular photocatalysts by peripheral ligand control

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Which bridge to cross, which mountain to climb – Supramolecular Photocatalysis Outpacing Conventional Catalysis

Pyrimidoquinxoalinophenanthroline opens next chapter in design of bridging ligands for artificial photosynthesis

Assessing the dynamics of hemithioindigo-based photoswitches using multi-state molecular mechanics

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See

From Triplet to Twist: The Photochemical E/Z-Isomerization Pathway of the NIR Photoswitch peri-Anthracenethioindigo

Multifunctional Polyoxometalate-Platforms for Supramolecular Light-driven Hydrogen Evolution

13 results in Authors: Carolin Müller