  | Unke, O. T., Stöhr, M., Ganscha, S., Unterthiner, T., Maennel, H., Kashubin, S., Ahlin, D., Gastegger, M., Medrano Sandonas, L., BERRYMAN, J., TKATCHENKO, A.* , & Müller, K.-R.*. (05 April 2024). Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments. Science Advances, 10 (14), 4397. doi:10.1126/sciadv.adn4397  Peer Reviewed verified by ORBi* These authors have contributed equally to this work. |
 | DITTE, M., BARBORINI, M., & TKATCHENKO, A. (06 March 2024). Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers. Journal of Chemical Physics, 160 (9), 094309. doi:10.1063/5.0196690 Peer Reviewed verified by ORBi |
 | GORI, M., Kurian, P., & TKATCHENKO, A. (12 December 2023). Second quantization of many-body dispersion interactions for chemical and biological systems. Nature Communications, 14 (1), 8218. doi:10.1038/s41467-023-43785-z Peer Reviewed verified by ORBi |
 | HIEULLE, J., Krishna, A., BOZIKI, A., AUDINOT, J.-N., FAROOQ, M. U., Machado, J. F., Mladenović, M., PHIRKE, H., SINGH, A., WIRTZ, T., TKATCHENKO, A., Graetzel, M., Hagfeldt, A., & REDINGER, A. (2023). Understanding and decoupling the role of wavelength and defects in light-induced degradation of metal-halide perovskites. Energy and Environmental Science. doi:10.1039/d3ee03511e Peer Reviewed verified by ORBi |
 | DITTE, M., BARBORINI, M., MEDRANO SANDONAS, L., & TKATCHENKO, A. (30 November 2023). Molecules in Environments: Toward Systematic Quantum Embedding of Electrons and Drude Oscillators. Physical Review Letters, 131 (22). doi:10.1103/physrevlett.131.228001 Peer Reviewed verified by ORBi |
 | ARNS, T., Fouquier d’Hérouël, A., MAY, P., TKATCHENKO, A., & SKUPIN, A. (2023). Mechanism-based classification of SARS-CoV-2 Variants by Molecular Dynamics Resembles Phylogenetic Tree. (v1). ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/58649. doi:10.1101/2023.11.28.568639 |
 | KHABIBRAKHMANOV, A., FEDOROV, D., & TKATCHENKO, A. (14 November 2023). Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators. Journal of Chemical Theory and Computation, 19 (21), 7895 - 7907. doi:10.1021/acs.jctc.3c00797 Peer Reviewed verified by ORBi |
 | SARKIS, M., FALLANI, A., & TKATCHENKO, A. (23 October 2023). Modeling noncovalent interatomic interactions on a photonic quantum computer. Physical Review Research, 5 (4). doi:10.1103/PhysRevResearch.5.043072 Editorial Reviewed verified by ORBi |
 | GOGER, S., Sandonas, L. M., Müller, C., & TKATCHENKO, A. (23 August 2023). Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space. Physical Chemistry Chemical Physics, 25 (33), 22211 - 22222. doi:10.1039/d3cp02256k Peer Reviewed verified by ORBi |
 | Tkatchenko, A., Goger, S., Khabibrakhmanov, A., Vaccarelli, O., & Fedorov, D. (2023). Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.3c01221 Peer reviewed |
 | Tkatchenko, A., Kabylda, A., Poltavskyi, I., Vassilev-Galindo Valentin, & Chmiela Stefan. (2023). Efficient interatomic descriptors for accurate machine learning force fields of extended molecules. Nature Communications. doi:10.1038/s41467-023-39214-w Peer reviewed |
 | Tkatchenko, A., & Fedorov, D. (2023). Casimir Self-Interaction Energy Density of Quantum Electrodynamic Fields. Physical Review Letters. doi:10.1103/PhysRevLett.130.041601 Peer Reviewed verified by ORBi |
 | Goger, S., Szabo, P., Fedorov, D., & Tkatchenko, A. (23 August 2022). Non-Local Polarizability Density and DFT [Poster presentation]. Psi-k Conference. |
 | H J Kulik, T Hammerschmidt, & Tkatchenko, A. (2022). Roadmap on Machine learning in electronic structure. IOP Conference Series: Materials Science and Engineering. doi:10.1088/2516-1075/ac572f Peer reviewed |
 | Berryman, J., Taghavi, A., Mazur, F., & Tkatchenko, A. (09 August 2022). Quantum machine learning corrects classical forcefields: Stretching DNA base pairs in explicit solvent. Journal of Chemical Physics, 157 (6). doi:10.1063/5.0094727 Peer reviewed |
 | Karimpour, M. R., Fedorov, D., & Tkatchenko, A. (2022). Comment on “Dispersion Interaction between Two Hydrogen Atoms in a Static Electric Field”. Physical Review Letters. doi:10.1103/PhysRevLett.129.019301 Peer Reviewed verified by ORBi |
 | Huziel E. Sauceda, Stefan Chmiela, & Tkatchenko, A. (2022). BIGDML—Towards accurate quantum machine learning force fields for materials. Nature Communications. doi:10.1038/s41467-022-31093-x Peer Reviewed verified by ORBi |
 | Tkatchenko, A., & Allen, A. (2022). Machine learning of material properties: Predictive and interpretable multilinear models. Science Advances. doi:10.1126/sciadv.abm7185 Peer Reviewed verified by ORBi |
 | Hauseux, P., Ambrosetti, A., Bordas, S., & Tkatchenko, A. (2022). Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations. Physical Review Letters. doi:10.1103/PhysRevLett.128.106101 Peer Reviewed verified by ORBi |
 | Szabo, P., Goger, S., Charry Martinez, J. A., Karimpour, M. R., Fedorov, D., & Tkatchenko, A. (2022). Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems. Physical Review Letters. doi:10.1103/PhysRevLett.128.070602 Peer Reviewed verified by ORBi |
 | Karimpour, M. R., Fedorov, D., & Tkatchenko, A. (2022). Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.1c04222 Peer Reviewed verified by ORBi |
 | Tkatchenko, A. (2022). Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the manybody dispersion model. Nature Communications. doi:10.1038/s41467-022-28461-y Peer Reviewed verified by ORBi |
 | Tkatchenko, A., Wei Bin How, Bipeng Wang, Weibin Chu, Sergiy M. Kovalenko, & Oleg V. Prezhdo. (2022). Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites. Journal of Chemical Physics. doi:10.1063/5.0078473 Peer Reviewed verified by ORBi |
 | Karimpour, M. R., Fedorov, D., & Tkatchenko, A. (2022). Quantum framework for describing retarded and nonretarded molecular interactions in external electric fields. Physical Review Research. doi:10.1103/PhysRevResearch.4.013011 Peer reviewed |
 | Bipeng Wang, Weibin Chu, Tkatchenko, A., & Oleg V. Prezhdo. (2022). Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.1c03884 Peer Reviewed verified by ORBi |
 | Charry Martinez, J. A., Barborini, M., & Tkatchenko, A. (2022). Correlated Wave Functions for Electron–Positron Interactions in Atoms and Molecules. Journal of Chemical Theory and Computation, 18 (4), 2267–2280. doi:10.1021/acs.jctc.1c01193 Peer reviewed |
 | Charry Martinez, J. A., Moncada, F., Barborini, M., Pedraza González, L. M., Varella, M. T., Tkatchenko, A., & Reyes, A. (2022). The three-center two-positron bond. Chemical Science. doi:10.1039/D2SC04630J Peer reviewed |
 | How, W. B., Bipeng Wang, Tkatchenko, A., WeiBin, Chu, & Oleg V. Prezhdo. (2021). Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.1c03469 Peer Reviewed verified by ORBi |
 | Wengen, O., Reut, S., Xiang, G., Jan, H., Tkatchenko, A., Leor, K., Michael, U., & Oded, H. (2021). Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.1c00782 Peer Reviewed verified by ORBi |
 | Tkatchenko, A., Fedorov, D., & Gori, M. (2021). Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.1c02461 Peer Reviewed verified by ORBi |
 | Evgeny Epifanovsky, Andrew T. B Gilbert, Xintian Feng, & Tkatchenko, A. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics. doi:10.1063/5.0055522 Peer reviewed |
 | Vaccarelli, O., Fedorov, D., Stoehr, M., & Tkatchenko, A. (2021). Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers. Physical Review Research. doi:10.1103/PhysRevResearch.3.033181 Peer reviewed |
 | Poltavskyi, I., & Tkatchenko, A. (2021). Machine Learning Force Fields: Recent Advances and Remaining Challenges. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.1c01204 Peer Reviewed verified by ORBi |
 | Tkatchenko, A., & Vassilev Galindo, V. (2021). Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. Chemical Reviews. doi:10.1021/acs.chemrev.1c00107 Peer Reviewed verified by ORBi |
 | Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, & Tkatchenko, A. (2021). Interactions between large molecules pose a puzzle for reference quantum mechanical methods. Nature Communications. doi:10.1038/s41467-021-24119-3 Peer Reviewed verified by ORBi |
 | Sanim Rahman, Vered Wineman-Fisher, Peter Nagy, Yasmine Al-Hamdani, Tkatchenko, A., & Sameer Varma. (2021). Methyl-Induced Polarization Destabilizes the Noncovalent Interactions of N-Methylated Lysines. Chemistry. doi:10.1002/chem.202100644 Peer Reviewed verified by ORBi |
 | Julián M. Delgado, Nalvi Duro, David M. Rogers, Tkatchenko, A., Sagar A. Pandi, & Sameer Varma. (2021). Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor. Wiley. doi:10.1002/prot.26086 Peer reviewed |
 | Cordeiro Fonseca, G., Poltavskyi, I., Vassilev Galindo, V., & Tkatchenko, A. (2021). Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning. Journal of Chemical Physics. doi:10.1063/5.0035530 Peer reviewed |
 | Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Poltavskyi, I., Kristof T. Schütt, Tkatchenko, A., & Klaus-Robert Müller. (2021). Machine Learning Force Fields. Chemical Reviews. doi:10.1021/acs.chemrev.0c01111 Peer Reviewed verified by ORBi |
 | Vassilev Galindo, V., Cordeiro Fonseca, G., Poltavskyi, I., & Tkatchenko, A. (2021). Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules. Journal of Chemical Physics. doi:10.1063/5.0038516 Peer reviewed |
 | Sanim Rahman, Vered Wineman-Fisher, Yasmine Al-Hamdani, Tkatchenko, A., & Sameer Varma. (2021). Predictive QM/MM Modeling of Modulations in Protein–Protein Binding by Lysine Methylation. Journal of Molecular Biology. doi:10.1016/j.jmb.2020.166745 Peer Reviewed verified by ORBi |
 | Hoja, J., Medrano Sandonas, L., Ernst, B. G., Vazquez-Mayagoitia, A., DiStasio Jr., R. A., & Tkatchenko, A. (02 February 2021). QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules. Scientific Data, 8 (43). doi:10.1038/s41597-021-00812-2 Peer Reviewed verified by ORBi |
 | Huziel E. Sauceda, Vassilev Galindo, V., Stefan Chmiela, Klaus-Robert Müller, & Tkatchenko, A. (2021). Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature. Nature Communications. doi:10.1038/s41467-020-20212-1 Peer Reviewed verified by ORBi |
 | Stoehr, M., Sadhukhan, M., Al-Hamdani, Y. S., Hermann, J., & Tkatchenko, A. (08 January 2021). Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials. Nature Communications, 12 (1), 137. doi:10.1038/s41467-020-20473-w Peer Reviewed verified by ORBi |
 | Stoehr, M., Medrano Sandonas, L., & Tkatchenko, A. (30 July 2020). Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks. Journal of Physical Chemistry Letters, 11 (16), 6835–6843. doi:10.1021/acs.jpclett.0c01307 Peer Reviewed verified by ORBi |
 | Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T. V., ... Frauenheim, T. (23 March 2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152 (12), 124101. doi:10.1063/1.5143190 Peer Reviewed verified by ORBi |
 | Schütt, K. T., Chmiela, S., von Lilienfeld, O. A., Tkatchenko, A., Tsuda, K., & Müller, K.-R. (2020). Machine Learning Meets Quantum Physics. Lecture Notes in Physics. Peer reviewed |
 | Frank Noé, Tkatchenko, A., Klaus-Robert Müller, & Cecilia Clementi. (2020). Machine learning for molecular simulation. Annual Review of Physical Chemistry. doi:10.1146/annurev-physchem-042018-052331 Peer Reviewed verified by ORBi |
 | O. Anatole von Lilienfeld, Klaus- Robert Müller, & Tkatchenko, A. (2020). Exploring chemical compound space with quantum-based machine learning. Nature Reviews. Chemistry. doi:10.1038/s41570-020-0189-9 Peer Reviewed verified by ORBi |
 | Cui, T.-T., Li, J.-C., Gao, W., Hermann, J., Tkatchenko, A., & Jiang, Q. (2020). Nonlocal electronic correlations in the cohesive properties of high-pressure hydrogen solids. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.9b03716 Peer Reviewed verified by ORBi |
 | Hauseux, P., Nguyen, T.-T., Ambrosetti, A., Saleme Ruiz, K., Bordas, S., & Tkatchenko, A. (2020). From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates. Nature Communications. doi:10.1038/s41467-020-15480-w Peer Reviewed verified by ORBi |
 | Poltavskyi, I., Kapil, V., Ceriotti, M., Kim, K. S., & Tkatchenko, A. (2020). Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI). Journal of Chemical Theory and Computation. Peer Reviewed verified by ORBi |
 | Sauceda, H. E., Gastegger, M., Chmiela, S., Müller, K.-R., & Tkatchenko, A. (2020). Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields. Journal of Chemical Physics. doi:10.1063/5.0023005 Peer Reviewed verified by ORBi |
 | Rahman, S., Wineman-Fisher, V., Al-Hamdani, Y., Tkatchenko, A., & Varma, S. (2020). Predictive QM/MM modeling of modulations in protein-protein binding by lysine methylation. Journal of Molecular Biology. doi:10.1016/j.jmb.2020.166745 Peer Reviewed verified by ORBi |
 | Wineman-Fisher, V., Al-Hamdani, Y., Nagy, R. P., Tkatchenko, A., & Varma, S. (2020). Improved description of ligand polarization enhances transferability of ion–ligand interactions. Journal of Chemical Physics. doi:10.1063/5.0022058 Peer Reviewed verified by ORBi |
 | Delgado, J. M., Duro, N., Rogers, D. M., Tkatchenko, A., Pandit, S. A., & Varma, S. (2020). Molecular basis for SARS-CoV-2 spike affinity for human ACE2 receptor. bioRxiv. Peer reviewed |
 | Venkataram, P. S., Hermann, J., Tkatchenko, A., & Rodriguez, A. W. (2020). Fluctuational electrodynamics in atomic and macroscopic systems: van derWaals interactions and radiative heat transfer. Physical Review. B, Condensed Matter and Materials Physics. Peer Reviewed verified by ORBi |
 | Hermann, J., & Tkatchenko, A. (2020). van der Waals interactions in material modelling. Handbook of Materials Modeling: Methods: Theory and Modeling. Peer reviewed |
 | Hermann, J., & Tkatchenko, A. (2020). Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals. Physical Review Letters. doi:10.1103/PhysRevLett.124.146401 Peer Reviewed verified by ORBi |
 | Hermann, J., & Tkatchenko, A. (2020). Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals. Physical Review Letters. doi:10.1103/PhysRevLett.124.146401 Peer Reviewed verified by ORBi |
 | Tkatchenko, A. (2020). Machine learning for chemical discovery. Nature Communications. doi:10.1038/s41467-020-17844-8 Peer Reviewed verified by ORBi |
 | Stoehr, M., & Tkatchenko, A. (13 December 2019). Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions. Science Advances, 5 (12), 0024. doi:10.1126/sciadv.aax0024 Peer Reviewed verified by ORBi |
 | Schütt, K., Gastegger, M., Tkatchenko, A., Müller, K.-R., & Maurer, R. J. (15 November 2019). Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions. Nature Communications, 10 (1), 5024. doi:10.1038/s41467-019-12875-2 Peer Reviewed verified by ORBi |
 | Venkataram, P., Hermann, J., Vongkovit, T., Tkatchenko, A., & Rodriguez, A. W. (01 November 2019). Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature. Science Advances, 5 (1), 0456. doi:10.1126/sciadv.aaw0456 Peer Reviewed verified by ORBi |
 | Schütt, K., Kessel, P., Gastegger, M., Nicoli, K., Tkatchenko, A., & Mülller, K.-R. (01 November 2019). SchNetPack: A Deep Learning Toolbox For Atomistic Systems. Journal of Chemical Theory and Computation, 15, 448-455. doi:10.1021/acs.jctc.8b00908 Peer Reviewed verified by ORBi |
 | Maurer, R., Freysoldt, C., Reilly, A., Brandenburg, J. G., Hofmann, O., Björkman, T., Lebègue, S., & Tkatchenko, A. (01 July 2019). Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research, 49, 1. doi:10.1146/annurev-matsci-070218-010143 Peer Reviewed verified by ORBi |
 | Chmiela, S., Sauceda, H., Poltavsky, I., Müller, K.-R., & Tkatchenko, A. (01 July 2019). sGDML: Constructing accurate and data efficient molecular force fields using machine learning. Computer Physics Communications, 240, 38-45. doi:10.1016/j.cpc.2019.02.007 Peer Reviewed verified by ORBi |
 | Mortazavi, M., Hoja, J., Aerts, L., Quéré, L., van de Streek, J., Neumann, M., & Tkatchenko, A. (18 June 2019). Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine. Communications Chemistry, 2, 70. doi:10.1038/s42004-019-0171-y Peer Reviewed verified by ORBi |
 | Stoehr, M., Van Voorhis, T., & Tkatchenko, A. (13 June 2019). Theory and practice of modeling van der Waals interactions in electronic-structure calculations. Chemical Society Reviews, 48, 4118-4154. doi:10.1039/c9cs00060g Peer Reviewed verified by ORBi |
 | Wagner, C., Green, M., Maiworm, M., Leinen, P., Esat, T., Ferri, N., Friedrich, N., Findeisen, R., Tkatchenko, A., Temirov, R., & Tautz, F. S. (10 June 2019). Quantitative imaging of electric surface potentials with single-atom sensitivity. Nature Materials, 18, 853-859. doi:10.1038/s41563-019-0382-8 Peer Reviewed verified by ORBi |
 | Sauceda, H., Chmiela, S., Poltavsky, I., Müller, K.-R., & Tkatchenko, A. (18 March 2019). Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces. Journal of Chemical Physics, 150, 114102. doi:10.1063/1.5078687 Peer Reviewed verified by ORBi |
 | Wineman-Fisher, V., Al-Hamdani, Y., Addou, I., Tkatchenko, A., & Varma, S. (04 March 2019). Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields. Journal of Chemical Theory and Computation, 154, 2444. doi:10.1021/acs.jctc.8b01198 Peer Reviewed verified by ORBi |
 | Maass, F., Ajdari, M., Cheenicode Kabeer, F., Vogtland, M., Tkatchenko, A., & Tegeder, P. (15 February 2019). Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects. Journal of Physical Chemistry Letters, 10, 1000-1004. doi:10.1021/acs.jpclett.9b00265 Peer Reviewed verified by ORBi |
  | Stöhr, M., & Tkatchenko, A. (2019). Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions. Science Advances. doi:10.1126/sciadv.aax0024 Peer Reviewed verified by ORBi |
 | Hoja, J., Ko, H.-Y., Neumann, M. A., Car, R., DiStasio Jr., R. A., & Tkatchenko, A. (01 January 2019). Reliable and practical computational description of molecular crystal polymorphs. Science Advances, 5, 3338. doi:10.1126/sciadv.aau3338 Peer Reviewed verified by ORBi |
 | Al-Hamdani, Y., & Tkatchenko, A. (01 January 2019). Understanding non-covalent interactions in larger molecular complexes from first principles. Journal of Chemical Physics, 150, 010901. doi:10.1063/1.5075487 Peer Reviewed verified by ORBi |
 | Ouyang, W., Azuri, I., Mandelli, D., Tkatchenko, A., Kronik, L., Urbakh, M., & Hod, O. (2019). Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.9b00908 Peer Reviewed verified by ORBi |
 | Jasper-Tönnies, T., Poltavskyi, I., Ulrich, S., Moje, T., Tkatchenko, A., Herges, R., & Berndt, R. (27 December 2018). Stability of functionalized platform molecules on Au(111). Journal of Chemical Physics, 149, 8. doi:10.1063/1.5059344 Peer Reviewed verified by ORBi |
 | Chmiela, S., Sauceda, H. E., Müller, K.-R., & Tkatchenko, A. (15 October 2018). Towards exact molecular dynamics simulations with machine-learned force fields. Nature Communications, 9, 3887. doi:10.1038/s41467-018-06169-2 Peer Reviewed verified by ORBi |
 | Kapil, V., Rossi, M., Marsalek, O., Petraglia, R., Litman, Y., Spura, T., Cheng, B., Cuzzocrea, A., Meißner, R., & Tkatchenko, A. (2018). i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations. Computer Physics Communications. doi:10.1016/j.cpc.2018.09.020 Peer Reviewed verified by ORBi |
 | Venkataram, P. S., Hermann, J., Tkatchenko, A., & Rodriguez, A. W. (15 August 2018). Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales. Physical Review Letters, 121, 045901. doi:10.1103/PhysRevLett.121.045901 Peer Reviewed verified by ORBi |
 | Pronobis, W.* , Sch utt, K.* , Tkatchenko, A., & M uller, K.-R. (06 August 2018). Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning. European Physical Journal B -- Condensed Matter, 91, 6. doi:10.1140/epjb/e2018-90148-y Peer Reviewed verified by ORBi* These authors have contributed equally to this work. |
 | Niederhausen, J., Zhang, Y., Kabeer, F., Garmshausen, Y., Schmidt, B., Li, Y., Braun, K.-F., Hecht, S., Tkatchenko, A., Koch, N., & Hla, S. (26 July 2018). Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 122 (33), 10. doi:10.1021/acs.jpcc.8b03398 Peer Reviewed verified by ORBi |
 | Hermann, J., & Tkatchenko, A. (2018). van der Waals Interactions in Material Modelling. Handbook of Materials Modeling: Methods: Theory and Modeling. doi:10.1007/978-3-319-42913-7_6-1 Peer reviewed |
 | Zhang, G.-X.* , Reilly, A.* , Tkatchenko, A., & Scheffler, M. (15 June 2018). Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics, 20, 19. doi:10.1088/1367-2630/aac7f0 Peer Reviewed verified by ORBi* These authors have contributed equally to this work. |
 | Maaß, F.* , Jiang, Y.* , Liu, W., Tkatchenko, A., & Tegeder, P. (01 June 2018). Binding energies of benzene on coinage metal surfaces: Equal stability on different metals. Journal of Chemical Physics, 148, 7. doi:10.1063/1.5030094 Peer Reviewed verified by ORBi* These authors have contributed equally to this work. |
 | Poltavskyi, I., Tkatchenko, A., Mortazavi, M., & Zheng, L. (31 May 2018). Quantum tunneling of thermal protons through pristine graphene. Journal of Chemical Physics, 148 (20), 204707. doi:10.1063/1.5024317 Peer reviewed |
 | Pronobis, W.* , Tkatchenko, A.* , & Müller, K.-R. (11 May 2018). 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, 13. doi:10.1021/acs.jctc.8b00110 Peer Reviewed verified by ORBi* These authors have contributed equally to this work. |
 | Manna, A., Refaely-Abramson, S., Reilly, A., Tkatchenko, A., Neaton, J., & Kronik, L. (04 May 2018). Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation, 14, 11. doi:10.1021/acs.jctc.7b01058 Peer Reviewed verified by ORBi |
 | Bereau, T., Distasio Jr., R. A., Tkatchenko, A., & von Lilienfeld, A. (15 March 2018). Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. Journal of Chemical Physics, 148, 241706. doi:10.1063/1.5009502 Peer Reviewed verified by ORBi |
 | Poltavskyi, I., DiStasio, R., & Tkatchenko, A. (14 March 2018). Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials. Journal of Chemical Physics, 148 (10), 102325. doi:10.1063/1.5006596 Peer Reviewed verified by ORBi |
 | Schütt, K. T., Sauceda, H. E., Kindermans, P. J., Tkatchenko, A., & Müller, K. R. (01 March 2018). SchNet – A deep learning architecture for molecules and materials. Journal of Chemical Physics, 148, 241722. doi:10.1063/1.5019779 Peer Reviewed verified by ORBi |
 | Zen, A., Brandenburg, J. G., Klimes, J., Tkatchenko, A., Alfe, D., & Michaelides, A. (20 February 2018). Fast and accurate quantum Monte Carlo for molecular crystals. Proceedings of the National Academy of Sciences of the United States of America, 115, 1724. doi:10.1073/pnas.1715434115 Peer Reviewed verified by ORBi |
 | Hermann, J., & Tkatchenko, A. (15 February 2018). Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions. Journal of Chemical Theory and Computation, 14, 1361. doi:10.1021/acs.jctc.7b01172 Peer Reviewed verified by ORBi |
 | Kleshchonok, A., & Tkatchenko, A. (15 February 2018). Tailoring van der Waals dispersion interactions with external electric charges. Nature Communications, 9, 3017. doi:10.1038/s41467-018-05407-x Peer Reviewed verified by ORBi |
 | Li, Z., Tkatchenko, A., & Franco, I. (13 February 2018). Modeling Nonreactive Molecule−Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111). Journal of Physical Chemistry Letters, 9, 1140. doi:10.1021/acs.jpclett.7b03389 Peer Reviewed verified by ORBi |
 | Azuri, I., Hirsch, A., Reilly, A., Tkatchenko, A., Kendler, S., Hod, O., & Kronik, L. (09 February 2018). Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles. Beilstein Journal of Organic Chemistry, 14, 8. doi:10.3762/bjoc.14.26 Peer Reviewed verified by ORBi |
 | Sapnik, A. F., Liu, X., Böstrom, H. L. B., Coates, C. S., Overy, A. R., Reynolds, E. M., Tkatchenko, A., & Goodwin, A. L. (January 2018). Uniaxial negative thermal expansion and metallophilicity in Cu3[Co(CN)6]. Journal of Solid State Chemistry, 258, 298–306. doi:10.1016/j.jssc.2017.10.009 Peer Reviewed verified by ORBi |
 | Yakutovich, A. V., Hoja, J., Passerone, D., Tkatchenko, A., & Pignedoli, C. A. (2018). Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). Journal of the American Chemical Society, 140 (4), 1401-1408. doi:10.1021/jacs.7b10980 Peer reviewed |
 | Fedorov, D., Sadhukhan, M., Stoehr, M., & Tkatchenko, A. (2018). Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius. Physical Review Letters, 121, 6. doi:10.1103/PhysRevLett.121.183401 Peer Reviewed verified by ORBi |
 | Sadhukhan, M., & Tkatchenko, A. (2018). Sadhukhan and Tkatchenko Reply. Physical Review Letters, 120, 258902. doi:10.1103/PhysRevLett.120.258902 Peer Reviewed verified by ORBi |
 | Mortazavi, M., Brandenburg, J. G., Maurer, R. J., & Tkatchenko, A. (January 2018). Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. Journal of Physical Chemistry Letters, 9, 399-405. doi:10.1021/acs.jpclett.7b03234 Peer Reviewed verified by ORBi |
 | Hoja, J., & Tkatchenko, A. (2018). First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach. Faraday Discussions, 211, 253-274. doi:10.1039/C8FD00066B Peer Reviewed verified by ORBi |
 | Schütt, K. T., Kindermans, P. J., Sauceda, H. E., Chmiela, S., Tkatchenko, A., & Müller, K. R. (2017). SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. In 31st Conference on Neural Information Processing Systems (NIPS 2017), Long Beach, CA, USA (pp. 1-11). Peer reviewed |
 | Yao, C. L., Li, J. C., Gao, W., Tkatchenko, A., & Jiang, Q. (December 2017). Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors. Physical Review. B, Solid State, 96, 245203. Peer reviewed |
 | Cheenicode Kabeer, F., Chen, W., Madix, R. J., Friend, C. M., & Tkatchenko, A. (November 2017). First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 121, 27905–27914. doi:10.1021/acs.jpcc.7b06641 Peer Reviewed verified by ORBi |
 | Ferri, N., Ambrosetti, A., & Tkatchenko, A. (July 2017). Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions. Physical Review Materials, 1 (1), 026003. doi:10.1103/PhysRevMaterials.1.026003 Peer reviewed |
 | Al-Hamdani, Y., Rossi, M., Alfè, D., Tsatsoulis, T., Ramberger, B., Brandenburg, J. G., Zen, A., Kresse, Grüneis, A., Tkatchenko, A., & Michaelides, A. (July 2017). Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy. Journal of Chemical Physics, 147, 044710. doi:10.1063/1.4985878 Peer Reviewed verified by ORBi |
 | Liu, W., Jiang, Y., Dostert, K.-H., O'Brien, C. P., Riedel, W., Savara, A., Schauermann, S., & Tkatchenko, A. (July 2017). Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. Science Advances, 3, 1700939. doi:10.1126/sciadv.1700939 Peer Reviewed verified by ORBi |
 | Filimonov, S. N., Liu, W., & Tkatchenko, A. (2017). Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces. The Journal of Physical Chemistry Letters, 8, 1235-1240. doi:10.1021/acs.jpclett.7b00071 Peer reviewed |
 | Hermann, J., DiStasio Jr., & Tkatchenko, A. (2017). First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical Reviews, 117, 4714−4758. doi:10.1021/acs.chemrev.6b00446 Peer Reviewed verified by ORBi |
 | Jiang, Y., Li, J., Su, G., Ferri, N., Liu, W., & Tkatchenko, A. (2017). Tuning the work function of stepped metal surfaces by adsorption of organic molecules. Journal of Physics: Condensed Matter, 29, 204001. doi:10.1088/1361-648X/aa693e Peer Reviewed verified by ORBi |
 | Hermann, J., Alfè, D., & Tkatchenko, A. (2017). Nanoscale $\uppi$\textendash$\uppi$ stacked molecules are bound by collective charge fluctuations. Nature Communications, 8, 14052. doi:10.1038/ncomms14052 Peer reviewed |
 | Schütt, K. T., Arbabzadah, F., Chmiela, S., Müller, K. R., & Tkatchenko, A. (2017). Quantum-chemical insights from deep tensor neural networks. Nature Communications, 8, 13890. doi:10.1038/ncomms13890 Peer reviewed |
 | Shtukenberg, A. G., Zhu, Q., Carter, D. J., Vogt, L., Hoja, J., Schneider, E., Song, H., Pokroy, B., Polishchuk, I., Tkatchenko, A., Oganov, A. R., Rohl, A. L., Tuckerman, M. E., & Kahr, B. (2017). Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science. doi:10.1039/C7SC00168A Peer Reviewed verified by ORBi |
 | Venkataram, P. S., Hermann, J., Tkatchenko, A., & Rodriguez, A. W. (2017). Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Physical Review Letters, 118 (1), 266802. doi:10.1103/PhysRevLett.118.266802 Peer Reviewed verified by ORBi |
 | Sadhukhan, M., & Tkatchenko, A. (2017). Long-Range Repulsion Between Spatially Confined van der Waals Dimers. Physical Review Letters, 118, 210402. doi:10.1103/PhysRevLett.118.210402 Peer Reviewed verified by ORBi |
 | Chmiela, S., Tkatchenko, A., Sauceda, H., Poltavskyi, I., Schuett, K., & Mueller, K.-R. (2017). Machine learning of accurate energy-conserving molecular force fields. Science Advances, 3, 1603015. doi:10.1126/sciadv.1603015 Peer reviewed |
 | Folpini, G., Reimann, K., Woerner, M., Elsaesser, T., Hoja, J., & Tkatchenko, A. (2017). Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Physical Review Letters, 119, 097404. doi:10.1103/PhysRevLett.119.097404 Peer Reviewed verified by ORBi |
 | Ambrosetti, A., Silvestrelli, P. L., & Tkatchenko, A. (2017). Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction. Physical Review. B, Condensed Matter, 95 (1), 235417. Peer Reviewed verified by ORBi |
 | Hoja, J., Reilly, A. M., & Tkatchenko, A. (2016). First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. Wiley Interdisciplinary Reviews: Computational Molecular Science. doi:10.1002/wcms.1294 Peer reviewed |
 | Chattopadhyaya, M., Hermann, J., Poltavsky, I., & Tkatchenko, A. (03 November 2016). Tuning Intermolecular Interactions with Nanostructured Environments. Chemistry of Materials, ASAP. doi:10.1021/acs.chemmater.6b04190 Peer reviewed |
 | Ambrosetti, A., Ferri, N., DiStasio Jr., R. A., & Tkatchenko, A. (11 March 2016). Wavelike charge density fluctuations and van der Waals interactions at the nanoscale. Science, 351 (6278), 1171-1176. doi:10.1126/science.aae0509 Peer reviewed |
 | Lejaeghere, K., Bihlmayer, G., & Tkatchenko, A. (2016). Reproducibility in density functional theory calculations of solids. Science, 351, 3000. doi:10.1126/science.aad3000 Peer reviewed |
 | Reilly, A. M., Cooper, R. I., Adjiman, C. S., Bhattacharya, S., Boese, A. D., Brandenburg, J. G., Bygrave, P. J., Bylsma, R., Campbell, J. E., Car, R., Case, D. H., Chadha, R., Cole, J. C., Cosburn, K., Cuppen, H. M., Curtis, F., Day, G. M., DiStasio Jr, R. A., Dzyabchenko, A., ... Groom, C. R. (2016). Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, 72 (4), 439--459. doi:10.1107/S2052520616007447 Peer reviewed |
Dostert, K.-H., O'Brien, C. P., Liu, W., Riedel, W., Savara, A., Tkatchenko, A., Schauermann, S., & Freund, H.-J. (2016). Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science, 650, 149 - 160. doi:10.1016/j.susc.2016.01.026 Peer Reviewed verified by ORBi |
 | Woods, L. M., Dalvit, D. A. R., Tkatchenko, A., Rodriguez-Lopez, P., Rodriguez, A. W., & Podgornik, R. (2016). Materials perspective on Casimir and van der Waals interactions. Reviews of Modern Physics, 88, 045003. doi:10.1103/RevModPhys.88.045003 Peer Reviewed verified by ORBi |
 | Poltavsky, I., & Tkatchenko, A. (2016). Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science, 7 (2), 1368-1372. doi:10.1039/c5sc03443d Peer reviewed |
 | Maurer, R. J., Liu, W., Poltavskyi, I., Stecher, T., Oberhofer, H., Reuter, K., & Tkatchenko, A. (2016). Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters, 116, 146101. doi:10.1103/PhysRevLett.116.146101 Peer Reviewed verified by ORBi |
 | Karakalos, S., Xu, Y., Cheenicode Kabeer, F., Chen, W., Rodríguez-Reyes, J. C. F., Tkatchenko, A., Kaxiras, E., Madix, R. J., & Friend, C. M. (2016). Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. Journal of the American Chemical Society, 138 (46), 15243-15250. doi:10.1021/jacs.6b09450 Peer reviewed |
 | Flores-Huerta, A. G., Tkatchenko, A., & Galván, M. (2016). Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal. The Journal of Physical Chemistry A, 120 (24), 4223-4230. doi:10.1021/acs.jpca.6b03167 Peer reviewed |
 | Liu, W., Schuler, B., Xu, Y., Moll, N., Meyer, G., Gross, L., & Tkatchenko, A. (2016). Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters, 7 (6), 1022-1027. doi:10.1021/acs.jpclett.6b00223 Peer reviewed |
 | Ruiz, V. G., Liu, W., & Tkatchenko, A. (2016). Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Physical Review. B, 93 (3). doi:10.1103/PhysRevB.93.035118 Peer reviewed |
 | Liu, X., Hermann, J., & Tkatchenko, A. (2016). Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework. Journal of Chemical Physics, 145 (24), 241101. doi:10.1063/1.4972810 Peer reviewed |
 | Tkatchenko, A. (2015). Current Understanding of Van der Waals Effects in Realistic Materials. ADVANCED FUNCTIONAL MATERIALS, 25 (13, SI), 2054-2061. doi:10.1002/adfm.201403029 Peer reviewed |
 | Maurer, R. J., Ruiz, V. G., & Tkatchenko, A. (2015). Many-body dispersion effects in the binding of adsorbates on metal surfaces. JOURNAL OF CHEMICAL PHYSICS, 143 (10). doi:10.1063/1.4922688 Peer reviewed |
 | Ferri, N., DiStasio, R. A. J., Ambrosetti, A., Car, R., & Tkatchenko, A. (2015). Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. PHYSICAL REVIEW LETTERS, 114 (17). doi:10.1103/PhysRevLett.114.176802 Peer reviewed |
 | Camarillo-Cisneros, J., Liu, W., & Tkatchenko, A. (2015). Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Physical Review Letters, 115 (8). doi:10.1103/PhysRevLett.115.086101 Peer reviewed |
 | Liu, W., Maass, F., Willenbockel, M., Christopher, B., Schulze, M., Soubatch, S., Tautz, F. S., Tegeder, P., & Tkatchenko, A. (2015). Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. PHYSICAL REVIEW LETTERS, 115 (3). doi:10.1103/PhysRevLett.115.036104 Peer reviewed |
 | Gao, W., & Tkatchenko, A. (2015). Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints. PHYSICAL REVIEW LETTERS, 114 (9). doi:10.1103/PhysRevLett.114.096101 Peer reviewed |
 | Hansen, K., Biegler, F., Ramakrishnan, R., Pronobis, W., Von Lilienfeld, O. A., Müller, K.-R., & Tkatchenko, A. (2015). Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space. Journal of Physical Chemistry Letters, 6 (12), 2326-2331. doi:10.1021/acs.jpclett.5b00831 Peer Reviewed verified by ORBi |
 | Reilly, A. M., & Tkatchenko, A. (2015). van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science, 6 (6), 3289-3301. doi:10.1039/c5sc00410a Peer reviewed |
 | Tkatchenko, A., Carrasco, J., Liu, W., & Michaelides, A. (28 February 2014). Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. Journal of Chemical Physics, 140 (8). doi:10.1063/1.4866175 Peer Reviewed verified by ORBi |
 | Liu, W., Tkatchenko, A., & Scheffler, M. (2014). Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. ACCOUNTS OF CHEMICAL RESEARCH, 47 (11, SI), 3369-3377. doi:10.1021/ar500118y Peer reviewed |
 | Kronik, L., & Tkatchenko, A. (2014). Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond. ACCOUNTS OF CHEMICAL RESEARCH, 47 (11, SI), 3208-3216. doi:10.1021/ar500144s Peer reviewed |
 | Rodriguez-Reyes, J. C. F., Siler, C. G. F., Liu, W., Tkatchenko, A., Friend, C. M., & Madix, R. J. (2014). van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136 (38), 13333-13340. doi:10.1021/ja506447y Peer reviewed |
 | Ambrosetti, A., Reilly, A. M., DiStasio, R. A. J., & Tkatchenko, A. (2014). Long-range correlation energy calculated from coupled atomic response functions. JOURNAL OF CHEMICAL PHYSICS, 140 (18). doi:10.1063/1.4865104 Peer reviewed |
 | Wagner, C., Fournier, N., Ruiz, V. G., Li, C., Muellen, K., Rohlfing, M., Tkatchenko, A., Temirov, R., & Tautz, F. S. (2014). Non-additivity of molecule-surface van der Waals potentials from force measurements. Nature Communications, 5. doi:10.1038/ncomms6568 Peer Reviewed verified by ORBi |
 | Reilly, A. M., & Tkatchenko, A. (2014). Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal. PHYSICAL REVIEW LETTERS, 113 (5). doi:10.1103/PhysRevLett.113.055701 Peer reviewed |
 | Ambrosetti, A., Alfè, D., Distasio, R. A., & Tkatchenko, A. (2014). Hard numbers for large molecules: Toward exact energetics for supramolecular systems. Journal of Physical Chemistry Letters, 5 (5), 849-855. doi:10.1021/jz402663k Peer Reviewed verified by ORBi |
 | Marom, N., Körzdörfer, T., Ren, X., Tkatchenko, A., & Chelikowsky, J. R. (2014). Size effects in the interface level alignment of dye-sensitized TiO 2 clusters. Journal of Physical Chemistry Letters, 5 (14), 2395-2401. doi:10.1021/jz5008356 Peer Reviewed verified by ORBi |
 | Distasio, R. A., Gobre, V. V., & Tkatchenko, A. (2014). Many-body van der Waals interactions in molecules and condensed matter. Journal of Physics: Condensed Matter, 26 (21). doi:10.1088/0953-8984/26/21/213202 Peer reviewed |
 | Dostert, K.-H., O'Brien, C. P., Riedel, W., Aditya, S., Liu, W., Oehzelt, M., Tkatchenko, A., & Schauermann, S. (2014). Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection-Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 118 (48), 27833-27842. doi:10.1021/jp506637v Peer reviewed |
 | Schatschneider, B., Monaco, S., Liang, J.-J., & Tkatchenko, A. (2014). High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 118 (34), 19964-19974. doi:10.1021/jp5064462 Peer reviewed |
 | Hansen, K., Montavon, G., Biegler, F., Siamac, F., Rupp, M., Scheffler, M., von Lilienfeld, O. A., Tkatchenko, A., & Mueller, K.-R. (2013). Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (8), 3404-3419. doi:10.1021/ct400195d Peer reviewed |
 | Cho, Y., Min, S. K., Yun, J., Kim, W. Y., Tkatchenko, A., & Kim, K. S. (2013). Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (4), 2090-2096. doi:10.1021/ct301097u Peer reviewed |
 | Agrawal, P., Tkatchenko, A., & Kronik, L. (2013). Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (8), 3473-3478. doi:10.1021/ct400446t Peer reviewed |
 | Liu, W., Filimonov, S. N., Carrasco, J., & Tkatchenko, A. (2013). Molecular switches from benzene derivatives adsorbed on metal surfaces. Nature Communications, 4. doi:10.1038/ncomms3569 Peer Reviewed verified by ORBi |
 | Santra, B., Klimes, J., Tkatchenko, A., Dario, A., Slater, B., Michaelides, A., Car, R., & Scheffler, M. (2013). On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. JOURNAL OF CHEMICAL PHYSICS, 139 (15). doi:10.1063/1.4824481 Peer reviewed |
 | Schuler, B., Liu, W., Tkatchenko, A., Moll, N., Meyer, G., Mistry, A., Fox, D., & Gross, L. (2013). Adsorption Geometry Determination of Single Molecules by Atomic Force Microscopy. PHYSICAL REVIEW LETTERS, 111 (10). doi:10.1103/PhysRevLett.111.106103 Peer reviewed |
 | Reilly, A. M., & Tkatchenko, A. (2013). Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals. Journal of Chemical Physics, 139 (2). doi:10.1063/1.4812819 Peer reviewed |
 | Liu, W., Ruiz, V. G., Zhang, G.-X., Santra, B., Ren, X., Scheffler, M., & Tkatchenko, A. (2013). Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response. New Journal of Physics, 15. doi:10.1088/1367-2630/15/5/053046 Peer Reviewed verified by ORBi |
 | Montavon, G., Rupp, M., Gobre, V., Vazquez-Mayagoitia, A., Hansen, K., Tkatchenko, A., Mueller, K.-R., & von Lilienfeld, O. A. (2013). Machine learning of molecular electronic properties in chemical compound space. New Journal of Physics, 15. doi:10.1088/1367-2630/15/9/095003 Peer Reviewed verified by ORBi |
 | Tkatchenko, A., Ambrosetti, A., & DiStasio, J. (2013). Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem. JOURNAL OF CHEMICAL PHYSICS, 138 (7). doi:10.1063/1.4789814 Peer reviewed |
 | Gobre, V. V., & Tkatchenko, A. (2013). Scaling laws for van der Waals interactions in nanostructured materials. Nature Communications, 4. doi:10.1038/ncomms3341 Peer Reviewed verified by ORBi |
 | Gao, W., & Tkatchenko, A. (2013). Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors. Physical Review Letters, 111 (4). doi:10.1103/PhysRevLett.111.045501 Peer reviewed |
 | Reilly, A. M., & Tkatchenko, A. (2013). Seamless and Accurate Modeling of Organic Molecular Materials. Journal of Physical Chemistry Letters, 4 (6), 1028-1033. doi:10.1021/jz400226x Peer Reviewed verified by ORBi |
 | Rossi, M., Tkatchenko, A., Rempe, S. B., & Sameer, V. (2013). Role of methyl-induced polarization in ion binding. Proceedings of the National Academy of Sciences of the United States of America, 110 (32), 12978-12983. doi:10.1073/pnas.1302757110 Peer reviewed |
 | Marom, N., DiStasio, J., Atalla, V., Levchenko, S., Reilly, A. M., Chelikowsky, J. R., Leiserowitz, L., & Tkatchenko, A. (2013). Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie International Edition, 52 (26), 6629-6632. doi:10.1002/anie.201301938 Peer reviewed |
 | Schatschneider, B., Monaco, S., Tkatchenko, A., & Liang, J.-J. (2013). Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes. Journal of Physical Chemistry. A, 117 (34), 8323-8331. doi:10.1021/jp406573n Peer reviewed |
 | Egger, D. A., Ruiz, V. G., Said, W. A., Bucko, T., Tkatchenko, A., & Zojer, E. (2013). Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 117 (6), 3055-3061. doi:10.1021/jp309943k Peer reviewed |
 | Mercurio, G., Maurer, R. J., Liu, W., Hagen, S., Leyssner, F., Tegeder, P., Meyer, J., Tkatchenko, A., Soubatch, S., Reuter, K., & Tautz, F. S. (2013). Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 88 (3). doi:10.1103/PhysRevB.88.035421 Peer reviewed |
 | Buerker, C., Ferri, N., Tkatchenko, A., Gerlach, A., Niederhausen, J., Hosokai, T., Duhm, S., Zegenhagen, J., Koch, N., & Schreiber, F. (2013). Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111). Physical Review. B, 87 (16). doi:10.1103/PhysRevB.87.165443 Peer reviewed |
 | Schatschneider, B., Liang, J.-J., Reilly, A. M., Marom, N., Zhang, G.-X., & Tkatchenko, A. (2013). Electrodynamic response and stability of molecular crystals. Physical Review. B, 87 (6). doi:10.1103/PhysRevB.87.060104 Peer reviewed |
 | Rupp, M., Tkatchenko, A., Müller, K.-R., & Von Lilienfeld, O. A. (2012). Reply to Comment on Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters, 109 (5). doi:10.1103/PhysRevLett.109.059802 Peer reviewed |
 | Tkatchenko, A., Alfe, D., & Kim, K. S. (2012). First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4317-4322. doi:10.1021/ct300711r Peer reviewed |
 | Ren, X., Rinke, P., Blum, V., Wieferink, J., Tkatchenko, A., Sanfilippo, A., Reuter, K., & Scheffler, M. (2012). Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics, 14. doi:10.1088/1367-2630/14/5/053020 Peer Reviewed verified by ORBi |
 | Schatschneider, B., Liang, J.-J., Jezowski, S., & Tkatchenko, A. (2012). Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics. CrystEngComm, 14 (14), 4656-4663. doi:10.1039/c2ce25321f Peer Reviewed verified by ORBi |
 | Ruiz, V. G., Liu, W., Zojer, E., Scheffler, M., & Tkatchenko, A. (2012). Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. PHYSICAL REVIEW LETTERS, 108 (14). doi:10.1103/PhysRevLett.108.146103 Peer reviewed |
 | Rupp, M., Tkatchenko, A., Mueller, K.-R., & von Lilienfeld, O. A. (2012). Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. PHYSICAL REVIEW LETTERS, 108 (5). doi:10.1103/PhysRevLett.108.058301 Peer reviewed |
 | Tkatchenko, A., DiStasio, J., Car, R., & Scheffler, M. (2012). Accurate and Efficient Method for Many-Body van der Waals Interactions. PHYSICAL REVIEW LETTERS, 108 (23). doi:10.1103/PhysRevLett.108.236402 Peer reviewed |
 | Liu, W., Savara, A., Ren, X., Ludwig, W., Dostert, K.-H., Schauermann, S., Tkatchenko, A., Freund, H.-J., & Scheffler, M. (2012). Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). Journal of Physical Chemistry Letters, 3 (5), 582-586. doi:10.1021/jz300117g Peer Reviewed verified by ORBi |
 | DiStasio Jr., R. A., Von Lilienfeld, O. A., & Tkatchenko, A. (2012). Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America, 109 (37), 14791-14795. doi:10.1073/pnas.1208121109 Peer reviewed |
 | Liu, W., Carrasco, J., Santra, B., Angelos, M., Scheffler, M., & Tkatchenko, A. (2012). Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review. B, 86 (24). doi:10.1103/PhysRevB.86.245405 Peer reviewed |
 | Kim, H.-J., Tkatchenko, A., Cho, J.-H., & Scheffler, M. (2012). Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review. B, 85 (4). doi:10.1103/PhysRevB.85.041403 Peer reviewed |
 | Santra, B., Klimeš, J., Alfè, D., Tkatchenko, A., Slater, B., Michaelides, A., Car, R., & Scheffler, M. (2011). Hydrogen bonds and van der Waals forces in ice at ambient and high pressures. Physical Review Letters, 107 (18). doi:10.1103/PhysRevLett.107.185701 Peer reviewed |
 | Marom, N., Tkatchenko, A., Kapishnikov, S., Kronik, L., & Leiserowitz, L. (2011). Structure and formation of synthetic hemozoin: Insights from first-principles calculations. Crystal Growth and Design, 11 (8), 3332-3341. doi:10.1021/cg200409d Peer reviewed |
 | Marom, N., Tkatchenko, A., Rossi, M., V., G. V., Hod, O., Scheffler, M., & Kronik, L. (2011). Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (12), 3944-3951. doi:10.1021/ct2005616 Peer reviewed |
 | Tkatchenko, A., Rossi, M., Blum, V., Ireta, J., & Scheffler, M. (2011). Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions. Physical Review Letters, 106 (11). doi:10.1103/PhysRevLett.106.118102 Peer reviewed |
 | Ren, X., Tkatchenko, A., Rinke, P., & Scheffler, M. (2011). Beyond the random-phase approximation for the electron correlation energy: The importance of single excitations. Physical Review Letters, 106 (15). doi:10.1103/PhysRevLett.106.153003 Peer reviewed |
 | Zhang, G.-X., Tkatchenko, A., Paier, J., Appel, H., & Scheffler, M. (2011). Van der Waals interactions in ionic and semiconductor solids. Physical Review Letters, 107 (24). doi:10.1103/PhysRevLett.107.245501 Peer reviewed |
 | Marom, N., Moussa, J. E., Ren, X., Tkatchenko, A., & Chelikowsky, J. R. (2011). Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory. Physical Review. B, Condensed Matter and Materials Physics, 84 (24). doi:10.1103/PhysRevB.84.245115 Peer Reviewed verified by ORBi |
 | Marom, N., Tkatchenko, A., Scheffler, M., & Kronik, L. (2010). Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers. Journal of Chemical Theory and Computation, 6 (1), 81-90. doi:10.1021/ct900410j Peer reviewed |
 | Tkatchenko, A., Romaner, L., Hofmann, O. T., Zojer, E., Ambrosch-Draxl, C., & Scheffler, M. (2010). Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces. MRS Bulletin, 35 (6), 435-442. doi:10.1557/mrs2010.581 Peer reviewed |
 | Anatole Von Lilienfeld, O., & Tkatchenko, A. (2010). Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. Journal of Chemical Physics, 132 (23). doi:10.1063/1.3432765 Peer reviewed |
 | Marom, N., Bernstein, J., Garel, J., Tkatchenko, A., Joselevich, E., Kronik, L., & Hod, O. (2010). Stacking and registry effects in layered materials: The case of hexagonal boron nitride. Physical Review Letters, 105 (4). doi:10.1103/PhysRevLett.105.046801 Peer reviewed |
 | Tkatchenko, A., Distasio, R. A. J., Head-Gordon, M., & Scheffler, M. (2009). Dispersion-corrected Moller-Plesset second-order perturbation theory. Journal of Chemical Physics, 131, 094106. doi:10.1063/1.3213194 Peer Reviewed verified by ORBi |
 | Tkatchenko, A., & Scheffler, M. (2009). Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters, 102 (7). doi:10.1103/PhysRevLett.102.073005 Peer reviewed |
 | Santra, B., Michaelides, A., Fuchs, M., Tkatchenko, A., Filippi, C., & Scheffler, M. (2008). On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. the water hexamer and van der Waals interactions. Journal of Chemical Physics, 129 (19). doi:10.1063/1.3012573 Peer reviewed |
 | Tkatchenko, A., & Von Lilienfeld, O. A. (2008). Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems. Physical Review. B, Condensed Matter and Materials Physics, 78 (4). doi:10.1103/PhysRevB.78.045116 Peer reviewed |
 | Tkatchenko, A. (2007). Comprehensive study of the potential energy surface minima of a monolayer on (111) surface. Physical Review. B, Condensed Matter and Materials Physics, 75 (8). doi:10.1103/PhysRevB.75.085420 Peer reviewed |
 | Tkatchenko, A. (2007). Commensurate monolayers on surfaces: Geometry and ground states. Physical Review. B, Condensed Matter and Materials Physics, 75 (23). doi:10.1103/PhysRevB.75.235411 Peer reviewed |
 | Tkatchenko, A., & Batina, N. (2006). Classification of hexagonal adlayer arrangements by means of collective geometrical properties. Journal of Chemical Physics, 125 (16). doi:10.1063/1.2360530 Peer reviewed |
 | Tkatchenko, A., Batina, N., & Galvan, M. (2006). Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111). PHYSICAL REVIEW LETTERS, 97 (3). doi:10.1103/PhysRevLett.97.036102 Peer reviewed |
 | Tkatchenko, A. (2006). Analytic theory of hexagonal monolayer interacting with hexagonal substrate. Physical Review. B, 74 (3). doi:10.1103/PhysRevB.74.035428 Peer reviewed |
 | Tkatchenko, A., & von Lilienfeld, O. A. (2006). Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory. Physical Review. B, 73 (15). doi:10.1103/PhysRevB.73.153406 Peer reviewed |
 | Tkatchenko, A. (2006). Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations. Physical Review. B, Condensed Matter and Materials Physics, 74 (23). doi:10.1103/PhysRevB.74.235440 Peer reviewed |
 | Tkatchenko, A., & Batina, N. (2005). Detailed characterization of (3X3) iodine adlayer on Pt(111) by unequal-sphere packing model. JOURNAL OF CHEMICAL PHYSICS, 122 (9). doi:10.1063/1.1856458 Peer reviewed |
Tkatchenko, A., & Batina, N. (2005). Unequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111). JOURNAL OF PHYSICAL CHEMISTRY B, 109 (46), 21710-21715. doi:10.1021/jp052662m Peer reviewed |
 | Tkatchenko, A., & Batina, N. (2004). Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system. Physical Review. B, Condensed Matter and Materials Physics, 70 (19), 1-8. doi:10.1103/PhysRevB.70.195403 Peer Reviewed verified by ORBi |