Research Highlights

From Oscillators to ProteinsMethod developments and atomistic modeling across length scales
From Ocillators to ProteinsMethod developments and atomistic modeling across length scales
New IPAM ProgramConnecting Quantum Chemistry and Algebraic Geometry (see HERE)
All Things QDOModeling Non-Covalent Interactions with Quantum Drude Oscillators (see Publications)
Dipole-Correlated Coulomb Singles (DCS)The unexpected role of so-far neglected dispersion–polarization-like interactions (see Publications)

What's new?

01/2026 The DFTB+ML team strikes again! Pushing hybrid density-functional tight binding with equivariant neural networks potentials. Now published in PCCP.
01/2026 Fast and robust differentiable quantum chemistry in the tight-binding approximation: Our latest contribution in JCTC.
09/2025 All things Quantum Drude Oscillators: Our review in JCP.
05/2025 WCTC slowly extending eastwards. Off to Reno!
11/2024 Our proposal for a new long program at the Institute for Pure and Applied Mathematics at UCLA got accepted! Excited to explore new connections and synergies between Numerical Algebraic Geometry and Correlated Electrons in Spring 2027.
08/2024 Celebrating Emily Carter with a wonderful symposium in the beautiful Asilomar
06/2024 What a week! American Conference on Theoretical Chemistry at UNC
05/2024 Another fun weekend of science at WCTC — this time at UC Merced
04/2024 Protein, my protein, how soft are you? New insights from quantum-level dynamics simulations with machine-learned force fields. Now published in Science Advances.
01/2024 Honored to continue at Stanford as DFG Walter Benjamin Fellow!
12/2023 Catching up with the latest science during IPAM's reunion conference at Lake Arrowhead
10/2023 Fast and scalable Many-Body Dispersion for Everyone! Check out libmbd in GitHub and details in our latest article in JCP.
08/2023 All gather in the Bay! Looking forward to this year's ACS Fall Meeting in San Francisco
05/2023 Plans for the weekend? West Coast Theoretical Chemistry meeting!
03/2023 A week of exciting science at the APS March Meeting in Las Vegas
07/2022 Great week at Tahoe for the American Conference on Theoretical Chemistry!
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 Los Angeles 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 PRR 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 JCP. 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...)

Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory

Journal of Chemical Theory and Computation 22, 869–880 (2026)

M. Stöhr and T. J. Martínez

Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces

Journal of Chemical Theory and Computation 21, 11632–11644 (2025)

D. Hait, J. D. Estrada Pabon, M. Stöhr, and T. J. Martínez

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

The Journal of Chemical Physics 163, 151001 (2025)

A. Khabibrakhmanov 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 properties and emergent behaviors of molecular systems in complex environments and their targeted design ranging from nano-scale compounds to biomolecular systems. This includes continuous efforts to develop efficient electronic structure methods and molecular modeling techniques for large-scale atomistic simulations. Since recently, this involves ongoing efforts to incorporate quantum-mechanical principles into machine learning methods and techniques from differentiable programming into quantum chemistry (you can find my publications under Publications   or the Google scholar link below).

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

Contact: martin.stoehr [at] stanford.edu

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

 

© 2026 | Martin Stöhr