CV

Professional Experience

• March 2025 – present: Postdoctoral Researcher
  • University of Luxembourg, TCP group
  • Advisor: Prof. Dr. Alexandre Tkatchenko
• March – June 2022: Visiting Graduate Researcher
  • Institute for Pure and Applied Mathematics, UCLA, Los Angeles
  • Advisor: Prof. Dr. Alexandre Tkatchenko
• January 2021 – March 2025: Doctoral Researcher
  • University of Luxembourg, TCP group
  • Advisor: Prof. Dr. Alexandre Tkatchenko
• October 2019 – November 2020: Research Assistant
  • NUST “MISiS”, Laboratory of Digital Materials Science, Moscow
  • Advisor: Prof. Dr. Pavel Sorokin
• September 2017 – June 2020: Research Assistant
  • Technological Institute for Superhard and Novel Carbon Materials, Moscow
  • Advisor: Prof. Dr. Pavel Sorokin

Education

• 2025 – Ph.D. in Physics, University of Luxembourg
  • Thesis: Bridging Quantum Drude Oscillators and Electronic-Structure Theory for van der Waals Dispersion Interactions
• 2020 – M.Sc. in Applied Mathematics & Physics, Moscow Institute of Physics and Technology
  • Thesis: Theoretical Study of Diamond-Like Carbon Nanostructures and Their Mechanical Stiffness (RU)
• 2018 – B.Sc. in Applied Mathematics & Physics, Moscow Institute of Physics and Technology
  • Thesis: Theoretical Investigation of the Atomic Structure and Mechanical Properties of Novel Dense sp³-Carbon Nanostructures (RU)

Skills & Software Experience

• Density Functional Theory: FHI-aims, VASP, SIESTA
• Quantum Chemistry: PySCF, Q-Chem, ORCA, MRCC
• Molecular Dynamics: LAMMPS
• Visualization & Analysis: OVITO, VESTA, ChimeraX, Jmol
• Coding: Python, Fortran, Bash, MATLAB, C++
• High-Performance Computing: MPI/OpenMP, Slurm
• Code Development & Modifications: libMBD, FHI-aims, LAMMPS

Selected Publications

• E. Moerman, A. Kabylda, A. Khabibrakhmanov, A. Tkatchenko, MBD-ML: Many-Body Dispersion from Machine Learning for Molecules and Materials, PRX Intelligence 1, 013003 (2026).
• A. Khabibrakhmanov, M. Gori, C. Müller, A. Tkatchenko, Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See, J. Am. Chem. Soc. 147(44), 40763–40775 (2025).
• A. Khabibrakhmanov, D. V. Fedorov, A. Ambrosetti, J. Crain, K. L. C. Hunt, E. R. Johnson, K. D. Jordan, S. Góger, M. Gori, M. R. Karimpour, R. J. Maurer, M. Sadhukhan, M. Stöhr, A. Tkatchenko, Accurate Noncovalent Interactions in Atomistic Systems via Quantum Drude Oscillators, J. Chem. Phys. 163, 151001 (2025).
• A. Kabylda, J. T. Frank, S. Suárez-Dou, A. Khabibrakhmanov, L. M. Sandonas, O. T. Unke, S. Chmiela, K.-R. Müller, A. Tkatchenko, Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields, J. Am. Chem. Soc. 147(37), 33723–33734 (2025).
• A. Khabibrakhmanov, D. V. Fedorov, A. Tkatchenko, Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators, J. Chem. Theory Comput. 19, 7895–7907 (2023).

See the full list of publications →

Selected Conferences

• The van der Waals – London Discussions, 3^rd Edition (2026)
  Invited talk · Hotel Giò Wine e Jazz Area, Perugia, Italy · October 2026
• New Challenges for Ab Initio Theory in Molecular Science (2025)
  Poster · University of Warsaw, Warsaw, Poland · July 2025
• 13^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2025)
  Poster · Oslo Kongressenter, Oslo, Norway · June 2025
• DPG Spring Meeting (2024)
  Contributed talk · TU Berlin, Berlin, Germany · March 2024
• Intermolecular Interactions and Properties of Gases, Liquids and Solids (Satellite Meeting of ICQC 2023)
  Contributed talk · University of Graz, Graz, Austria · July 2023
• APS March Meeting (2022)
  Contributed talk · McCormick Place, Chicago, IL, USA · March 2022

See the full list of talks & posters →

Awards

• Best Poster Award at the NCAITMS conference, Warsaw (2025)
  
• Summa cum Laude graduation from B.Sc. (2018) and M.Sc. (2020)
• Letter of acknowledgement for achievements in research, Russian Ministry of Science and Higher Education (2020)
• Increased Academic Scholarship for excellence in study (2017 – 2020)
• Alexander Abramov's Fund Scholarship for excellence in study (2015 – 2017)
• Prize winner of regional Olympiads in physics and chemistry (2012 – 2014)

Teaching & Service

• Reviewer for The Journal of Chemical Physics and Journal of Chemical Theory and Computation since 2023

• Hartree-Fock Tutorial
  PhD Journal Club seminar · University of Luxembourg, Luxembourg · September 2023
• Quantum Mechanics
  Course for B.Sc. in Physics (5 ECTS) · University of Luxembourg, Luxembourg · February 2023
• Computational Methods
  course for M.Sc. in Physics (4 ECTS) · University of Luxembourg, Luxembourg · September 2021