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Publications

No. of Publications: 56

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Perspective on integrating machine learning into computational chemistry and materials science

Perspective on integrating machine learning into computational chemistry and materials science

Julia Westermayr, Michael Gastegger, Kristof T. Schütt, Reinhard J. Maurer, J. Chem. Phys. 154, 230903 (2021)

"As ML is becoming pervasive in electronic structure theory and molecular simulation, we provide an overview of how atomistic computational modeling is being transformed by the incorporation of ML approaches. From the perspective of the practitioner in the field, we assess how common workflows to predict structure, dynamics, and spectroscopy are affected by ML."

The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra

The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra

B. Klein, S. J. Hall, R. J. Maurer, J. Phys. Condens. Matter 33, 154005 (2020)

"We present the numerical and technical details of our variants of the DeltaSCF and transition potential method (coined DeltaIP-TP) to simulate XPS and NEXAFS transitions. Using exemplary molecules in gas-phase, in bulk crystals, and at metal-organic interfaces, we systematically assess how practical simulation choices affect the stability and accuracy of simulations. We particularly focus on the choice of aperiodic or periodic description of systems and how spurious charge effects in periodic calculations affect the simulation outcomes. For the benefit of practitioners in the field, we discuss sensible default choices, limitations of the methods, and future prospects."

Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene

Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene

R. J. Maurer and K. Reuter, J. Phys. Condens Matter, DOI:10.1088/1361-648X/aaf0e1 (2018), Invited Article

"Using DFT and linear expansion Delta-Self-Consistent DFT excited-state calculations, we systematically analyse important design parameters that define successful light-induced molecular switching of azobenzene."


Spin manipulation by creation of single-molecule radical cations

Spin manipulation by creation of single-molecule radical cations

S. Karan, N. Li, Y. Zhang, Y. He, I-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G. S. Michelitsch, R. J. Maurer, K. Diller, K. Reuter, A. Weissmann, and R. Berndt, Phys. Rev. Lett., 116, 027201 (2016)

We investigate magnetic switching of all-trans-retinoic acid adsorbed on a Au(111) surface using Scanning Tunneling Microscopy and Density Functional Theory.


Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

R. J. Maurer, K. Reuter, J. Chem. Phys. 139, 014708 (2013)

We implement and test a method to efficiently calculate excited states of organic molecules on metal surfaces.


Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

R. J. Maurer, K. Reuter, J. Chem. Phys. 135, 224303 (2011)

Proving the ability of the ΔSCF method to describe azobenzene cis-trans switching