Alexandre Tkatchenko (A Tkatchenko)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 76

Top Topics

Antiplatelet Therapy

Machine Learning

Molecular Dynamics

Transition Metal

Top Venues

Journal of chemical theory and computation

Nature communications

The journal of physical chemistry letters

Science advances

This page only lists publications with an associated author ORCID identifier.

Publications

Szabolcs Góger, Mohammad Reza Karimpour, Alexandre Tkatchenko
Four-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules. Journal of chemical theory and computation 20 (15) (2024)
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary John Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules. Scientific data 11 (1) (2024)
Szabolcs Góger, Mohammad Reza Karimpour, Alexandre Tkatchenko
Four-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules. Journal of chemical theory and computation (2024)
E Slootman, Igor Poltavsky, Ravindra Shinde, J Cocomello, S Moroni, Alexandre Tkatchenko, Claudia Filippi
Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark. Journal of chemical theory and computation (2024)
E Slootman, Igor Poltavsky, Ravindra Shinde, J Cocomello, S Moroni, Alexandre Tkatchenko, Claudia Filippi
Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark. Journal of chemical theory and computation 20 (14) (2024)
Szabolcs Góger, Mohammad Reza Karimpour, Alexandre Tkatchenko
Four-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules. Journal of chemical theory and computation 20 (15) (2024)
E Slootman, Igor Poltavsky, Ravindra Shinde, J Cocomello, S Moroni, Alexandre Tkatchenko, Claudia Filippi
Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark. Journal of chemical theory and computation 20 (14) (2024)
Szabolcs Góger, Mohammad Reza Karimpour, Alexandre Tkatchenko
Four-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules. Journal of chemical theory and computation 20 (15) (2024)
Oliver T Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Joshua T Berryman, Alexandre Tkatchenko, Klaus-Robert Müller
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments. Science advances 10 (14) (2024)
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Inverse mapping of quantum properties to structures for chemical space of small organic molecules. Nature communications 15 (1) (2024)
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Inverse mapping of quantum properties to structures for chemical space of small organic molecules. Nature communications 15 (1) (2024)
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, Angel Martin Pendás, Alexandre Tkatchenko
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors. Nature communications 15 (1) (2024)
Jorge Charry Martinez, Alexandre Tkatchenko
van der Waals Radii of Free and Bonded Atoms from Hydrogen (Z = 1) to Oganesson (Z = 118). Journal of chemical theory and computation (2024)
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary John Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules. Scientific data 11 (1) (2024)
E Slootman, Igor Poltavsky, Ravindra Shinde, J Cocomello, S Moroni, Alexandre Tkatchenko, Claudia Filippi
Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark. Journal of chemical theory and computation 20 (14) (2024)
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary John Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules. Scientific data 11 (1) (2024)
Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, Julia Westermayr
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics. Chemical science (2024)
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Inverse mapping of quantum properties to structures for chemical space of small organic molecules. Nature communications 15 (1) (2024)
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil M Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate global machine learning force fields for molecules with hundreds of atoms. Science advances 9 (2) (2023)
Szabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, Alexandre Tkatchenko
Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space. Physical chemistry chemical physics : PCCP (2023)
Wenwu Jiang, Reut Sofer, Xiang Gao, Alexandre Tkatchenko, Leeor Kronik, Wengen Ouyang, Michael Urbakh, Oded Hod
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides. The journal of physical chemistry. A (2023)
Szabolcs Góger, Almaz I Khabibrakhmanov, Ornella Vaccarelli, Dmitry V Fedorov, Alexandre Tkatchenko
Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties. The journal of physical chemistry letters (2023)
Julian Cremer, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Djork-Arné Clevert, Gianni De Fabritiis
Equivariant Graph Neural Networks for Toxicity Prediction. Chemical research in toxicology (2023)
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil M Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate global machine learning force fields for molecules with hundreds of atoms. Science advances 9 (2) (2023)
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules. Nature communications 14 (1) (2023)
Dzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, Kiran Sasikumar, Hanno Dietrich, Julian Helfferich, Luc Aerts, Doris E Braun, Anders Broo, Antonio G DiPasquale, Alfred Y Lee, Sarah Le Meur, Sten O Nilsson Lill, Walter J Lunsmann, Alessandra Mattei, Pierandrea Muglia, Okky Dwichandra Putra, Mohamed Raoui, Susan M Reutzel-Edens, Sandrine Rome, Ahmad Y Sheikh, Alexandre Tkatchenko, Grahame R Woollam, Marcus A Neumann
Predicting crystal form stability under real-world conditions. Nature 623 (7986) (2023)
Almaz I Khabibrakhmanov, Dmitry V Fedorov, Alexandre Tkatchenko
Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators. Journal of chemical theory and computation (2023)
Leonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, Álvaro Vázquez-Mayagoitia, Robert A DiStasio, Alexandre Tkatchenko
"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties. Chemical science 14 (39) (2023)
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko
Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules. Nature communications 14 (1) (2023)
Victor G Ruiz, Christian Wagner, Friedrich Maaß, Hadi H Arefi, Stephan Stremlau, Petra Tegeder, F Stefan Tautz, Alexandre Tkatchenko
Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interface. Communications chemistry 6 (1) (2023)
Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields under the Microscope. Journal of chemical theory and computation (2023)
Matteo Gori, Philip Kurian, Alexandre Tkatchenko
Second quantization of many-body dispersion interactions for chemical and biological systems. Nature communications 14 (1) (2023)
Alice E A Allen, Alexandre Tkatchenko
Machine learning of material properties: Predictive and interpretable multilinear models. Science advances 8 (18) (2022)
Joshua T Berryman, Amirhossein Taghavi, Florian Mazur, Alexandre Tkatchenko
Quantum machine learning corrects classical forcefields: Stretching DNA base pairs in explicit solvent. The Journal of chemical physics 157 (6) (2022)
Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, Joshua Elliott, Alexandre Tkatchenko
Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model. Nature communications 13 (1) (2022)
Jorge Alfonso Charry Martinez, Matteo Barborini, Alexandre Tkatchenko
Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules. Journal of chemical theory and computation 18 (4) (2022)
Jorge Charry Martinez, Felix Moncada, Matteo Barborini, Laura Pedraza-González, Marcio T do N Varella, Alexandre Tkatchenko, Andres Reyes
The three-center two-positron bond. Chemical science 13 (46) (2022)
Jorge Charry Martinez, Felix Moncada, Matteo Barborini, Laura Pedraza-González, Marcio T do N Varella, Alexandre Tkatchenko, Andres Reyes
The three-center two-positron bond. Chemical science 13 (46) (2022)
Huziel E Sauceda, Luis E Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
BIGDML-Towards accurate quantum machine learning force fields for materials. Nature communications 13 (1) (2022)
Mohammad Reza Karimpour, Dmitry V Fedorov, Alexandre Tkatchenko
Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics. The journal of physical chemistry letters 13 (9) (2022)
Wei Bin How, Bipeng Wang, WeiBin Chu, Alexandre Tkatchenko, Oleg V Prezhdo
Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning. The journal of physical chemistry letters 12 (50) (2021)
Yasmine S Al-Hamdani, Péter R Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko
Interactions between large molecules pose a puzzle for reference quantum mechanical methods. Nature communications 12 (1) (2021)
Bipeng Wang, WeiBin Chu, Alexandre Tkatchenko, Oleg V Prezhdo
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks. The journal of physical chemistry letters 12 (26) (2021)
Huziel E Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature. Nature communications 12 (1) (2021)
Martin Stöhr, Mainak Sadhukhan, Yasmine S Al-Hamdani, Jan Hermann, Alexandre Tkatchenko
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials. Nature communications 12 (1) (2021)
Vered Wineman-Fisher, Yasmine S Al-Hamdani, Péter R Nagy, Alexandre Tkatchenko, Sameer Varma
Improved description of ligand polarization enhances transferability of ion-ligand interactions. The Journal of chemical physics 153 (9) (2021)
Alexandre Tkatchenko, Dmitry V Fedorov, Matteo Gori
Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms. The journal of physical chemistry letters 12 (39) (2021)
Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Machine Learning Force Fields. Chemical reviews 121 (16) (2021)
John A Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, Alexandre Tkatchenko
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. Chemical reviews 121 (16) (2021)
Igor Poltavsky, Alexandre Tkatchenko
Machine Learning Force Fields: Recent Advances and Remaining Challenges. The journal of physical chemistry letters 12 (28) (2021)
Wengen Ouyang, Reut Sofer, Xiang Gao, Jan Hermann, Alexandre Tkatchenko, Leeor Kronik, Michael Urbakh, Oded Hod
Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide. Journal of chemical theory and computation 17 (11) (2021)
Martin Stöhr, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks. The journal of physical chemistry letters 11 (16) (2020)
Ting-Ting Cui, Jian-Chen Li, Wang Gao, Jan Hermann, Alexandre Tkatchenko, Qing Jiang
Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen Solids. The journal of physical chemistry letters 11 (4) (2020)
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani, Zineb Belkacemi, Michele Ceriotti, John D Chodera, Aaron R Dinner, Andrew L Ferguson, Jean-Bernard Maillet, Hervé Minoux, Christine Peter, Fabio Pietrucci, Ana Silveira, Alexandre Tkatchenko, Zofia Trstanova, Rafal Wiewiora, Tony Lelièvre
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems. Journal of chemical theory and computation 16 (8) (2020)
Huziel E Sauceda, Michael Gastegger, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields. The Journal of chemical physics 153 (12) (2020)
Igor Poltavsky, Venkat Kapil, Michele Ceriotti, Kwang-Sub Kim, Alexandre Tkatchenko
Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI). Journal of chemical theory and computation 16 (2) (2020)
O Anatole von Lilienfeld, Klaus-Robert Müller, Alexandre Tkatchenko
Exploring chemical compound space with quantum-based machine learning. Nature reviews. Chemistry 4 (7) (2020)
Alexandre Tkatchenko
Machine learning for chemical discovery. Nature communications 11 (1) (2020)
Paul Hauseux, Thanh-Tung Nguyen, Alberto Ambrosetti, Katerine Saleme Ruiz, Stéphane P A Bordas, Alexandre Tkatchenko
From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates. Nature communications 11 (1) (2020)
Prashanth S Venkataram, Jan Hermann, Teerit J Vongkovit, Alexandre Tkatchenko, Alejandro W Rodriguez
Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature. Science advances 5 (11) (2019)
Wengen Ouyang, Ido Azuri, Davide Mandelli, Alexandre Tkatchenko, Leeor Kronik, Michael Urbakh, Oded Hod
Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects. Journal of chemical theory and computation 16 (1) (2019)
Huziel E Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces. The Journal of chemical physics 150 (11) (2019)
Martin Stöhr, Alexandre Tkatchenko
Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions. Science advances 5 (12) (2019)
Friedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, Maximilian Vogtland, Alexandre Tkatchenko, Petra Tegeder
Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects. The journal of physical chemistry letters 10 (5) (2019)
Johannes Hoja, Hsin-Yu Ko, Marcus A Neumann, Roberto Car, Robert A DiStasio, Alexandre Tkatchenko
Reliable and practical computational description of molecular crystal polymorphs. Science advances 5 (1) (2019)
Kristof T Schütt, P Kessel, M Gastegger, K A Nicoli, Alexandre Tkatchenko, K-R Müller
SchNetPack: A Deep Learning Toolbox For Atomistic Systems. Journal of chemical theory and computation 15 (1) (2018)
Jan Hermann, Alexandre Tkatchenko
Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions. Journal of chemical theory and computation 14 (3) (2018)
Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J Maurer, Alexandre Tkatchenko
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. The journal of physical chemistry letters 9 (2) (2018)
Zhi Li, Alexandre Tkatchenko, Ignacio Franco
Modeling Nonreactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111). The journal of physical chemistry letters 9 (5) (2018)
Wiktor Pronobis, Alexandre Tkatchenko, Klaus-Robert Müller
Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules. Journal of chemical theory and computation 14 (6) (2018)
Aliaksandr V Yakutovich, Johannes Hoja, Daniele Passerone, Alexandre Tkatchenko, Carlo A Pignedoli
Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). Journal of the American Chemical Society 140 (4) (2018)
Arun K Manna, Sivan Refaely-Abramson, Anthony M Reilly, Alexandre Tkatchenko, Jeffrey B Neaton, Leeor Kronik
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional. Journal of chemical theory and computation 14 (6) (2018)
Jan Hermann, Robert A DiStasio, Alexandre Tkatchenko
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical reviews 117 (6) (2017)
Stefan Chmiela, Alexandre Tkatchenko, Huziel E Sauceda, Igor Poltavsky, Kristof T Schütt, Klaus-Robert Müller
Machine learning of accurate energy-conserving molecular force fields. Science advances 3 (5) (2017)
Alexander G Shtukenberg, Qiang Zhu, Damien J Carter, Leslie Vogt-Maranto, Johannes Hoja, Elia Schneider, Hongxing Song, Boaz Pokroy, Iryna Polishchuk, Alexandre Tkatchenko, Artem R Oganov, Andrew L Rohl, Mark E Tuckerman, Bart Kahr
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical science 8 (7) (2017)
Sergey N Filimonov, Wei Liu, Alexandre Tkatchenko
Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces. The journal of physical chemistry letters 8 (6) (2017)