Alexandre Tkatchenko
Université du Luxembourg
H-index: 83
Europe-Luxembourg
Top articles of Alexandre Tkatchenko
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Quantum-informed simulations for mechanics of materials: DFTB+ MBD framework | arXiv preprint arXiv:2404.04216 | Zhaoxiang Shen Raúl I Sosa Stéphane Bordas Alexandre Tkatchenko Jakub Lengiewicz | 2024/4/5 |
Understanding and decoupling the role of wavelength and defects in light-induced degradation of metal-halide perovskites | Energy & Environmental Science | Jeremy Hieulle Anurag Krishna Ariadni Boziki Jean-Nicolas Audinot Muhammad Uzair Farooq | 2024 |
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments | Science Advances | Oliver T Unke Martin Stöhr Stefan Ganscha Thomas Unterthiner Hartmut Maennel | 2024/4/5 |
Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers | The Journal of Chemical Physics | Matej Ditte Matteo Barborini Alexandre Tkatchenko | 2024 |
Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules | Leonardo Rafael Medrano Sandonas Dries Van Rompaey Alessio Fallani Mathias Hilfiker David Hahn | 2024/2/21 | |
Affinity of Telluronium Chalcogen Bond Donors for Lewis Bases in Solution: A Critical Experimental‐Theoretical Joint Study | Chemistry–A European Journal | Loïc Groslambert Yann Cornaton Matej Ditte Emmanuel Aubert Patrick Pale | 2024/2/1 |
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark | arXiv preprint arXiv:2404.09755 | Emiel Slootman Igor Poltavsky Ravindra Shinde Jacopo Cocomello Saverio Moroni | 2024/4/15 |
Gaussian Entanglement Measure: Applications to Multipartite Entanglement of Graph States and Bosonic Field Theory | arXiv preprint arXiv:2401.17938 | Matteo Gori Matthieu Sarkis Alexandre Tkatchenko | 2024/1/31 |
“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties | Chemical Science | Leonardo Medrano Sandonas Johannes Hoja Brian G Ernst Álvaro Vázquez-Mayagoitia Robert A DiStasio | 2023 |
Phase Transitions in Abelian Lattice Gauge Theory: Production and Dissolution of Monopoles and Monopole-Antimonopole Pairs | arXiv preprint arXiv:2303.05306 | Loris Di Cairano Matteo Gori Matthieu Sarkis Alexandre Tkatchenko | 2023/3/9 |
Enabling inverse design in chemical compound space: Mapping quantum properties to structures for small organic molecules | arXiv preprint arXiv:2309.00506 | Alessio Fallani Leonardo Medrano Sandonas Alexandre Tkatchenko | 2023/9/1 |
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides | The Journal of Physical Chemistry A | Wenwu Jiang Reut Sofer Xiang Gao Alexandre Tkatchenko Leeor Kronik | 2023/11/8 |
Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space | Physical Chemistry Chemical Physics | Szabolcs Góger Leonardo Medrano Sandonas Carolin Müller Alexandre Tkatchenko | 2023/8/11 |
Anisotropic van der Waals dispersion forces in polymers: Structural symmetry breaking leads to enhanced conformational search | Physical Review Research | Mario Galante Alexandre Tkatchenko | 2023/2/27 |
Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au (111) molecule–surface interface | Communications Chemistry | Victor G Ruiz Christian Wagner Friedrich Maaß Hadi H Arefi Stephan Stremlau | 2023/7/3 |
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations | The Journal of Chemical Physics | Jan Hermann Martin Stöhr Szabolcs Góger Shayantan Chaudhuri Bálint Aradi | 2023/11/7 |
Second quantization of many-body dispersion interactions for chemical and biological systems | Nature Communications | Matteo Gori Philip Kurian Alexandre Tkatchenko | 2023/12/12 |
Modeling molecular ensembles with gradient-domain machine learning force fields | Digital Discovery | Alex M Maldonado Igor Poltavsky Valentin Vassilev-Galindo Alexandre Tkatchenko John A Keith | 2023 |
Casimir Self-Interaction Energy Density of Quantum Electrodynamic Fields | Physical Review Letters | Alexandre Tkatchenko Dmitry V Fedorov | 2023/1/24 |
Optimized quantum Drude oscillators for atomic and molecular response properties | The Journal of Physical Chemistry Letters | Szabolcs Góger Almaz Khabibrakhmanov Ornella Vaccarelli Dmitry V Fedorov Alexandre Tkatchenko | 2023/6/29 |
Co-Authors
