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STOEHR Martin

Main Referenced Co-authors
TKATCHENKO, Alexandre  (7)
FEDOROV, Dmitry  (2)
Hermann, Jan (2)
Al-Hamdani, Yasmine S. (1)
Aradi, Bálint (1)
Main Referenced Keywords
density-functional tight binding (1); Electronic Structure Software (1);
Main Referenced Disciplines
Physics (6)
Chemistry (4)
Computer science (1)
Biochemistry, biophysics & molecular biology (1)
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others (1)

Publications (total 8)

The most downloaded
876 downloads
STOEHR, M., Van Voorhis, T., & TKATCHENKO, A. (13 June 2019). Theory and practice of modeling van der Waals interactions in electronic-structure calculations. Chemical Society Reviews, 48, 4118-4154. doi:10.1039/c9cs00060g https://hdl.handle.net/10993/40826

The most cited

813 citations (OpenAlex)

Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T. V., ... Frauenheim, T. (23 March 2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152 (12), 124101. doi:10.1063/1.5143190 https://hdl.handle.net/10993/43030

VACCARELLI, O., FEDOROV, D., STOEHR, M., & TKATCHENKO, A. (2021). Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers. Physical Review Research. doi:10.1103/PhysRevResearch.3.033181
Peer Reviewed verified by ORBi

STOEHR, M., Sadhukhan, M., Al-Hamdani, Y. S., Hermann, J., & TKATCHENKO, A. (08 January 2021). Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials. Nature Communications, 12 (1), 137. doi:10.1038/s41467-020-20473-w
Peer Reviewed verified by ORBi

STOEHR, M. (2020). van der Waals Dispersion Interactions in Biomolecular Systems: Quantum-Mechanical Insights and Methodological Advances [Doctoral thesis, Unilu - University of Luxembourg]. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/44970

STOEHR, M., MEDRANO SANDONAS, L., & TKATCHENKO, A. (30 July 2020). Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks. Journal of Physical Chemistry Letters, 11 (16), 6835–6843. doi:10.1021/acs.jpclett.0c01307
Peer Reviewed verified by ORBi

Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T. V., ... Frauenheim, T. (23 March 2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152 (12), 124101. doi:10.1063/1.5143190
Peer Reviewed verified by ORBi

STOEHR, M., & TKATCHENKO, A. (13 December 2019). Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions. Science Advances, 5 (12), 0024. doi:10.1126/sciadv.aax0024
Peer Reviewed verified by ORBi

STOEHR, M., Van Voorhis, T., & TKATCHENKO, A. (13 June 2019). Theory and practice of modeling van der Waals interactions in electronic-structure calculations. Chemical Society Reviews, 48, 4118-4154. doi:10.1039/c9cs00060g
Peer Reviewed verified by ORBi

FEDOROV, D., SADHUKHAN, M., STOEHR, M., & TKATCHENKO, A. (2018). Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius. Physical Review Letters, 121, 6. doi:10.1103/PhysRevLett.121.183401
Peer Reviewed verified by ORBi

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