Research Highlights

From Oscillators to ProteinsMethod developments and atomistic modeling across length scales
From Ocillators to ProteinsMethod developments and atomistic modeling across length scales
The Quantum Nature of ProteinsCollectivity of van der Waals interactions persist to the length scales of biomolecular systems (see Publications)
Hybrid QM/ML: DFTB-NNrepCombining DFTB with many-body repulsive potentials from Deep Tensor Neural Networks (see Publications)
Dipole-Correlated Coulomb Singles (DCS)The unexpected role of so-far neglected dispersion–polarization-like interactions (see Publications)

What's new?

07/2022 New position! Joined Prof. Todd J. Martínez as Postdoctoral Scholar at Stanford. Looking forward to an exciting new chapter!
07/2022 Honored recipient of the Rolf Tarrach Award for my PhD thesis. Thanks to Les Amis d'Université  for a wonderful ceremony and evening.
03/2022 Back in the city of angels for an exciting IPAM long program on Advancing Quantum Mechanics with Mathematics and Statistics
12/2021 Thrilled to have my PhD thesis awarded with the Excellent Thesis Award by the Doctoral School in Science and Engineering of the University of Luxembourg!
10/2021 Excited and honored to be shortlisted for the FNR Award for Outstanding PhD Thesis!
08/2021 Out now: Our Physical Review Research article on multipolar exchange and dispersion within the quantum Drude oscillator model.
01/2021 Our latest contribution in Nature Communications reveals the unexpected role of so-far neglected non-covalent interactions beyond the random-phase approximation.
12/2020 Dr. Stöhr, I presume? PhD Defense ✔
07/2020 Hybrid QM/ML: Advancing DFTB with accurate many-body repulsive potentials from Deep Tensor Neural Networks. Check out our latest Journal of Physical Chemistry Letter!
03/2020 DFT and beyond in the Tight-Binding approximation: The latest release of DFTB+ is summarized in The Journal of Chemical Physics. Cheers, Ben and Bálint!
12/2019 Check out our latest publication on Quantum mechanics of proteins in explicit water! Now published in Science Advances.
06/2019 Wondering how to perform van der Waals-inclusive electronic structure calculations? Go check out our Chemical Society Review!
11/2018 In our latest Physical Reviews Letter, we present exciting insights into the relation of electronic properties and the "quantum-geometry" of atomic dimers.
12/2016 Amazing times during the long program on "Understanding many-particle systems with Machine Learning" at the Insitute of Pure and Applied Mathematics at UCLA! Science, Sun, and Sightseeing 😎
09/2016 New position! Excited to join Prof. Alexandre Tkatchenko at the University of Luxembourg for my PhD studies!
04/2016 Our density matrix-based approach to parametrize ab initio van der Waals models applicable to Density-Functional Tight-Binding is now published in the Journal of Chemical Physics. First first-author-paper ✔
02/2016 Observing molecular machines in action. We teamed up with our friends from E20 at the Physics Department to describe Bisphenol A self-assembling into a unimolecular network of molecular rotors in Nano Letters. First publication ✔

Latest Publications (more...)

Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Nature Communications 12, 137 (2021)

M. Stöhr, M. Sadhukhan, Y.S. Al-Hamdani, J. Hermann, A. Tkatchenko

Accurate many-body repulsive potentials for density-functional tight binding from deep tensor neural networks

The Journal of Physical Chemistry Letters 11, 6835–6843 (2020)

M. Stöhr, L. Medrano Sandonas, A. Tkatchenko

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

The Journal of Chemical Physics 152, 124101 (2020)

B. Hourahine, B. Aradi, V. Blum, et al.

Hi,

my name is Martin and I'm a postdoctoral scholar in Theoretical Chemistry at Stanford University. I'm a chemist by education, but after a few years in the lab, I realized if I spend hours cooking something, I'd rather get something tasty and edible in the end. So, I moved research-wise into theory (for more info, check out my CV   ).

My research interests focus around understanding the quantum-mechanical basis of (non-local) interaction mechanisms and emergent phenomena in complex systems ranging from nano-scale compounds to biomolecular systems. Further, I'm continuously working on developing and improving efficient electronic structure methods for large-scale atomistic modeling. Since recently, this involves ongoing efforts to incorporate quantum-mechanical principles into machine learning techniques (you can find my publications under Publications   or the Google scholar link below).

Besides research, I enjoy playing football, ice hockey, volleyball, almost any kind of alpine sports, but also traveling, web & graphics design, music, cooking, trivia, and quizzes.

Contact: martin.stoehr [at] stanford.edu

Google Scholar: scholar.google.com/citations?user=MyoZPDAAAAAJ

 

© 2022 | Martin Stöhr