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Molecules (Basel, Switzerland)|November 13, 2021
Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis PerspectiveFabian Pieck, Ralf Tonner-ZechPhysical Chemistry Chemical Physics : PCCP|February 13, 2025
Energy decomposition analysis for excited states: an extension based on TDDFTFlorian Kreuter, Ralf Tonner-ZechChempluschem|March 10, 2025
Unveiling Correlations in Metal-Organic Interface Properties: A Computational Exploration of Alternant and Non-Alternant π-Electron SystemsJakob Schramm, Ralf Tonner-ZechJournal of Computational Chemistry|March 18, 2025
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton AffinitiesRaza Ullah Khan, Ralf Tonner-ZechJournal of Computational Chemistry|September 11, 2025
Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear-Electronic Orbital DFT and Energy Decomposition AnalysisRaza Ullah Khan, Ralf Tonner-ZechThe Journal of Chemical Physics|September 8, 2023
Machine learning for accelerated bandgap prediction in strain-engineered quaternary III-V semiconductorsBadal Mondal, Julia Westermayr, Ralf Tonner-ZechJournal of Computational Chemistry|November 1, 2023
Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysisToni Oestereich, Ralf Tonner-Zech, Julia WestermayrAccounts of Chemical Research|July 23, 2025
Design and Engineering of Semiconductor-Organic Interfaces: Multilayer Synthesis on the Si(001) Surface Based on Cyclooctyne ChemistryMichael Dürr, Ulrich Höfer, Ulrich Koert, et al.Dalton Transactions (Cambridge, England : 2003)|August 26, 2022
[SMe<sub>3</sub>]<sub>2</sub>[Bi<sub>2</sub>Ag<sub>2</sub>I<sub>10</sub>], a silver iodido bismuthate with an unusually small band gapJakob Möbs, Sudip Pan, Ralf Tonner-Zech, et al.Journal of Computational Chemistry|August 1, 2023
Chemical bonding of HF, HCl, and H <math> </math> O onto YF <math> </math> surfaces: Quantification by first principlesJennifer Anders, Henrik Wiedenhaupt, Florian Kreuter, et al.Pageof 3