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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic photodynamics of amantadine and cyanoadamantane cations: Departure from the energy gap law?

Bonasree Roy, Evgenii Titov, Peter Saalfrank

Version 1 posted 25 March 2024

176

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Catalysis

Working Paper

Water splitting at imine-linked covalent organic frameworks

Felizitas Gottwald, Christopher Penschke, Peter Saalfrank

Version 1 posted 04 July 2024

196

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Catalysis

Working Paper

The Role of Structural Flexibility in Plasmon-Driven Coupling Reactions: Kinetic Limitations in the Dimerization of Nitro-Benzenes

Wouter Koopman, Evgenii Titov, Radwan Mohamed Sarhan, Tina Gaebel, Robin Schürmann, Amr Mostafa, Sergio Kogikoski jr., Aleksandar Milosavljevic, Felix Stete, Ferenc Liebig, Clemens N. Z. Schmitt, Joachim Koetz, Ilko Bald, Peter Saalfrank, Matias Bargheer

Version 1 posted 03 May 2021

375

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Theoretical and Computational Chemistry

Working Paper

Band gap engineering in two-dimensional materials by functionalization: Methylation of graphene and graphene bilayers

Elham Mazarei, Christopher Penschke, Peter Saalfrank

Version 3 posted 10 May 2023

278

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Theoretical and Computational Chemistry

Working Paper

Femtosecond laser-induced desorption of hydrogen molecules from Ru(0001): A systematic study based on machine-learned potentials

Steven Lindner, Ivor Lončarić, Lovro Vrček, Maite Alducin, J. I. Juaristi, Peter Saalfrank

Version 1 posted 05 May 2023

152

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-dimensional neural network interatomic potentials for CO on NaCl(100)

Shreya Sinha, Bruno Mladineo, Ivor Lončarić, Peter Saalfrank

Version 1 posted 28 August 2024

114

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Catalysis

Working Paper

The Effect of Pore Functionality in Multicomponent Covalent Organic Frameworks on Stable Long-term Photocatalytic H2 Production

PRASENJIT DAS, Gouri Chakraborty, Jin Yang, Jérôme Roeser, Hüseyin Küçükkeçeci, Anh Dung Nguyen, Michael Schwarze, Jose Gabriel, Christopher Penschke, Shengjun Du, Vincent Weigelt, Islam E. Khalil, Johannes Schmidt, Peter Saalfrank, Martin Oschatz, Jabor Rabeah, Reinhard Schomäcker, Franziska Emmerling, Arne Thomas

Version 1 posted 19 July 2024

433

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2

Citations

Theoretical and Computational Chemistry

Working Paper

When Carbon Monoxide goes “Upside Down”: Vibrational Signatures of CO at NaCl(100) from Ab Initio Molecular Dynamics

Shreya Sinha, Alec M. Wodtke, Peter Saalfrank

Version 1 posted 09 December 2024

74

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8 results in Peter Saalfrank in Authors: Peter Saalfrank

Nonadiabatic photodynamics of amantadine and cyanoadamantane cations: Departure from the energy gap law?

Water splitting at imine-linked covalent organic frameworks

The Role of Structural Flexibility in Plasmon-Driven Coupling Reactions: Kinetic Limitations in the Dimerization of Nitro-Benzenes

Band gap engineering in two-dimensional materials by functionalization: Methylation of graphene and graphene bilayers

Femtosecond laser-induced desorption of hydrogen molecules from Ru(0001): A systematic study based on machine-learned potentials

Multi-dimensional neural network interatomic potentials for CO on NaCl(100)

The Effect of Pore Functionality in Multicomponent Covalent Organic Frameworks on Stable Long-term Photocatalytic H2 Production

When Carbon Monoxide goes “Upside Down”: Vibrational Signatures of CO at NaCl(100) from Ab Initio Molecular Dynamics

8 results in Authors: Peter Saalfrank