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Alexandre Tkatchenko

university of luxembourg

82H-index
512Paper Count
4.0WCitation Count
Published Papers 175
Publication Date
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Accurate density functional theory for noncovalent interactions in charged systems
errScience Advances
IF12.5
err2026-04-22
err0
errOAAI
errHeng Zhao; Balázs D. Lőrincz; Tobias Henkes; Dénes Berta; Péter R. Nagy; Alexandre Tkatchenko; Stefan Vuckovic
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errSave
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errMathias Hilfiker; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Ola Engkvist; Marco Klähn
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errSave
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials
errJournal of Chemical Information and Modeling
IF5.3
err2026-04-08
err0
errOAAI
errTobias Henkes; Shubham Sharma; Alexandre Tkatchenko; Mariana Rossi; Igor Poltavsky
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errSave
Correction to “Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See”
errJournal of the American Chemical Society
IF15.6
err2026-04-02
err0
errOAAI
errAlmaz Khabibrakhmanov; Matteo Gori; Carolin Müller; Alexandre Tkatchenko
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errSave
Machine learning surrogate models of many-body dispersion interactions in polymer melts
errmachine learning: science and technology
IF0
err2026-04-01
err0
errOAAI
errZhaoxiang Shen; Raúl I Sosa; Jakub Lengiewicz; Alexandre Tkatchenko; Stéphane P A Bordas
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errSave
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks
errphys. chem. chem. phys.
IF0
err2026-01-31
err0
errOAAI
errLeonardo Medrano Sandonas; Mirela Puleva; Zekiye Erarslan; Ricardo Parra Payano; Martin Stöhr; Gianaurelio Cuniberti; Alexandre Tkatchenko
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errSave
Multipartite Gaussian entanglement measure with applications to graph states and bosonic field theory
errJOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
IF2.1
err2025-12-08
err0
PREAI
errGori, Matteo; Sarkis, Matthieu; Tkatchenko, Alexandre
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errSave
Many-Body Description of van der Waals Torque in Two-Dimensional Materials
errACS Nano
IF16
err2025-11-12
err0
PREAI
errZepu Kou; Yuquan Zhou; Zonghuiyi Jiang; Zhuhua Zhang; Alexandre Tkatchenko; Xiaofei Liu
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errSave
Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See
errJournal of the American Chemical Society
IF15.6
err2025-10-23
err0
errOAAI
errAlmaz Khabibrakhmanov; Matteo Gori; Carolin Müller; Alexandre Tkatchenko
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errSave
Unraveling chemical bonding mechanisms through dipole moment variations under external electric fields
errPhys. Chem. Chem. Phys.
IF2.9
err2025-10-05
err0
PREAI
errJorge Alfonso Charry Martínez; Matteo Barborini; Alexandre Tkatchenko
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errSave
Atomic orbits in molecules and materials for improving machine learning force fields
errmachine learning science and technology
IF0
err2025-07-16
err0
PREAI
errAnton Charkin-Gorbulin; Artem Kokorin; Huziel E Sauceda; Stefan Chmiela; Claudio Quarti; David Beljonne; Alexandre Tkatchenko; Igor Poltavsky
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errSave
Power of the Many-Body Force: Magnitudes and Angles of Atomic Van der Waals Dispersion Forces in Extended Molecular Systems
errSmall Structures
IF11.3
err2025-07-07
err0
errOAAI
errRaul Ian Sosa; Mario Galante; Alexandre Tkatchenko
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errSave
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
errWIREs Computational Molecular Science
IF0
err2025-05-30
err0
errOAAI
errAriadni Boziki; Frédéric Ngono Mebenga; Philippe Fernandes; Alexandre Tkatchenko
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errSave
Stable molecular dynamics simulations of halide perovskites from a temperature-ensemble gradient-domain machine learning approach
errCHEMICAL PHYSICS LETTERS
IF3.1
err2025-05-01
err0
PREAI
errMendelsohn, Oz Y.; Hartstein, Michal; Chmiela, Stefan; Tkatchenko, Alexandre; Kronik, Leeor
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errSave
Molecule-Environment Embedding with Quantum Monte Carlo: Electrons Interacting with Drude Oscillators
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-04-30
err0
PREAI
errDitte, Matej; Barborini, Matteo; Tkatchenko, Alexandre
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errSave
Non-local interactions determine local structure and lithium diffusion in solid electrolytes
errNATURE COMMUNICATIONS
IF15.7
err2025-02-15
err1
errOAAI
errBanerjee, S; Tkatchenko, A
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errSave
Machine learning in the prediction of human wellbeing
errSCIENTIFIC REPORTS
IF3.9
err2025-01-10
err0
errOAAI
errOparina, Ekaterina; Kaiser, Caspar; Gentile, Niccolo; Tkatchenko, Alexandre; Clark, Andrew E.; De Neve, Jan-Emmanuel; D'Ambrosio, Conchita
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errSave
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-10
err1
errOAAI
errEsders, Malte; Schnake, Thomas; Lederer, Jonas; Kabylda, Adil; Montavon, Greegoire; Tkatchenko, Alexandre; Mueller, Klaus-Robert
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errSave
Mechanical Properties of Nanoporous Graphenes: Transferability of Graph Machine-Learned Force Fields Compared to Local and Reactive Potentials
errADVANCED FUNCTIONAL MATERIALS
IF19
err2024-12-15
err1
errOAAI
errKabylda, Adil; Mortazavi, Bohayra; Zhuang, Xiaoying; Tkatchenko, Alexandre
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errSave
TIHI Toolkit: A Peak Finder and Analyzer for Spectroscopic Data
errACS OMEGA
IF4.3
err2024-12-06
err1
PREAI
errHan, Kyunghoon; Boziki, Ariadni; Tkatchenko, Alexandre; Berryman, Joshua T.
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Research Directions

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Co-authors
Cooperation Journals
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Donald G. Truhlar
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Kläus Müllen
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William A. Goddard
H-index: 184 · Papers: 2.4K
A
Anders Hagfeldt
H-index: 170 · Papers: 835
M
Matthias Scheffler
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