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Journal of Computational Chemistry|November 19, 2016
The quest for best suited references for configuration interaction singles calculations of core excited statesChristopher Ehlert, Tillmann Klamroth
Journal of Computational Chemistry|May 13, 2020
PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham methodChristopher Ehlert, Tillmann Klamroth
Nanoscale Advances|September 22, 2022
Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetizationChristopher Ehlert, Ian P Hamilton
The Journal of Chemical Physics|October 15, 2018
An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzeneChristopher Ehlert, Markus Gühr, Peter Saalfrank
The Journal of Organic Chemistry|October 18, 2016
Systematic Investigation into the Matsuda-Heck Reaction of α-Methylene Lactones: How Conformational Constraints Direct the β-H-Elimination StepBernd Schmidt, Felix Wolf, Christopher Ehlert
ACS Omega|October 9, 2023
CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent InteractionsChristopher Ehlert, Anna Piras, Ganna Gryn'ova
The Journal of Physical Chemistry Letters|January 10, 2023
Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity DescriptorChristopher Ehlert, Anna Piras, Juliette Schleicher, et al.
Physical Chemistry Chemical Physics : PCCP|June 6, 2014
C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theoryChristopher Ehlert, Wolfgang E S Unger, Peter Saalfrank
The Journal of Chemical Physics|May 21, 2022
Stereoinversion of tetrahedral p-block element hydridesLukas M Sigmund, Christopher Ehlert, Ganna Gryn'ova, et al.
The Journal of Physical Chemistry Letters|September 6, 2022
Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001)Auguste Tetenoire, Christopher Ehlert, J I Juaristi, et al.
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