Alexandre Tkatchenko - Publications

Physics and Materials Science Research Unit University of Luxembourg 

171 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Ditte M, Barborini M, Medrano Sandonas L, Tkatchenko A. Molecules in Environments: Toward Systematic Quantum Embedding of Electrons and Drude Oscillators. Physical Review Letters. 131: 228001. PMID 38101380 DOI: 10.1103/PhysRevLett.131.228001  0.355
2023 Gori M, Kurian P, Tkatchenko A. Second quantization of many-body dispersion interactions for chemical and biological systems. Nature Communications. 14: 8218. PMID 38086832 DOI: 10.1038/s41467-023-43785-z  0.342
2023 Jiang W, Sofer R, Gao X, Tkatchenko A, Kronik L, Ouyang W, Urbakh M, Hod O. Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides. The Journal of Physical Chemistry. A. PMID 37938019 DOI: 10.1021/acs.jpca.3c04540  0.353
2023 Hermann J, Stöhr M, Góger S, Chaudhuri S, Aradi B, Maurer RJ, Tkatchenko A. libMBD: A general-purpose package for scalable quantum many-body dispersion calculations. The Journal of Chemical Physics. 159. PMID 37933783 DOI: 10.1063/5.0170972  0.749
2023 Khabibrakhmanov A, Fedorov DV, Tkatchenko A. Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators. Journal of Chemical Theory and Computation. 19: 7895-7907. PMID 37875419 DOI: 10.1021/acs.jctc.3c00797  0.358
2023 Ruiz VG, Wagner C, Maaß F, Arefi HH, Stremlau S, Tegeder P, Tautz FS, Tkatchenko A. Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interface. Communications Chemistry. 6: 136. PMID 37400714 DOI: 10.1038/s42004-023-00925-2  0.336
2022 Charry Martinez JA, Barborini M, Tkatchenko A. Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules. Journal of Chemical Theory and Computation. 18: 2267-2280. PMID 35333513 DOI: 10.1021/acs.jctc.1c01193  0.343
2022 Hauseux P, Ambrosetti A, Bordas SPA, Tkatchenko A. Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations. Physical Review Letters. 128: 106101. PMID 35333088 DOI: 10.1103/PhysRevLett.128.106101  0.307
2022 Szabó P, Góger S, Charry J, Karimpour MR, Fedorov DV, Tkatchenko A. Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems. Physical Review Letters. 128: 070602. PMID 35244434 DOI: 10.1103/PhysRevLett.128.070602  0.576
2021 Ouyang W, Sofer R, Gao X, Hermann J, Tkatchenko A, Kronik L, Urbakh M, Hod O. Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide. Journal of Chemical Theory and Computation. PMID 34719931 DOI: 10.1021/acs.jctc.1c00782  0.719
2021 Al-Hamdani YS, Nagy PR, Zen A, Barton D, Kállay M, Brandenburg JG, Tkatchenko A. Interactions between large molecules pose a puzzle for reference quantum mechanical methods. Nature Communications. 12: 3927. PMID 34168142 DOI: 10.1038/s41467-021-24119-3  0.337
2021 Sauceda HE, Vassilev-Galindo V, Chmiela S, Müller KR, Tkatchenko A. Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature. Nature Communications. 12: 442. PMID 33469007 DOI: 10.1038/s41467-020-20212-1  0.354
2021 Stöhr M, Sadhukhan M, Al-Hamdani YS, Hermann J, Tkatchenko A. Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials. Nature Communications. 12: 137. PMID 33420079 DOI: 10.1038/s41467-020-20473-w  0.804
2020 Wineman-Fisher V, Al-Hamdani Y, Nagy PR, Tkatchenko A, Varma S. Improved description of ligand polarization enhances transferability of ion-ligand interactions. The Journal of Chemical Physics. 153: 094115. PMID 32891085 DOI: 10.1063/5.0022058  0.326
2020 Stöhr M, Medrano Sandonas L, Tkatchenko A. Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks. The Journal of Physical Chemistry Letters. 11: 6835-6843. PMID 32787209 DOI: 10.1021/Acs.Jpclett.0C01307  0.466
2020 Hermann J, Tkatchenko A. Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals. Physical Review Letters. 124: 146401. PMID 32338971 DOI: 10.1103/Physrevlett.124.146401  0.769
2020 Hauseux P, Nguyen TT, Ambrosetti A, Ruiz KS, Bordas SPA, Tkatchenko A. From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates. Nature Communications. 11: 1651. PMID 32245965 DOI: 10.1038/S41467-020-15480-W  0.387
2020 Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, ... ... Tkatchenko A, et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics. 152: 124101. PMID 32241125 DOI: 10.1063/1.5143190  0.738
2020 Noé F, Tkatchenko A, Müller KR, Clementi C. Machine Learning for Molecular Simulation. Annual Review of Physical Chemistry. PMID 32092281 DOI: 10.1146/Annurev-Physchem-042018-052331  0.585
2020 Cui TT, Li JC, Gao W, Hermann J, Tkatchenko A, Jiang Q. Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen Solids. The Journal of Physical Chemistry Letters. PMID 32031376 DOI: 10.1021/Acs.Jpclett.9B03716  0.734
2020 Poltavsky I, Kapil V, Ceriotti M, Kim KS, Tkatchenko A. Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI). Journal of Chemical Theory and Computation. PMID 31913625 DOI: 10.1021/Acs.Jctc.9B00881  0.381
2020 Venkataram PS, Hermann J, Tkatchenko A, Rodriguez AW. Fluctuational electrodynamics in atomic and macroscopic systems: van der Waals interactions and radiative heat transfer Physical Review B. 102. DOI: 10.1103/Physrevb.102.085403  0.762
2019 Stöhr M, Tkatchenko A. Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions. Science Advances. 5: eaax0024. PMID 31853494 DOI: 10.1126/Sciadv.Aax0024  0.4
2019 Ouyang W, Azuri I, Mandelli D, Tkatchenko A, Kronik L, Urbakh M, Hod O. Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects. Journal of Chemical Theory and Computation. PMID 31815463 DOI: 10.1021/Acs.Jctc.9B00908  0.355
2019 Schütt KT, Gastegger M, Tkatchenko A, Müller KR, Maurer RJ. Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions. Nature Communications. 10: 5024. PMID 31729373 DOI: 10.1038/S41467-019-12875-2  0.372
2019 Venkataram PS, Hermann J, Vongkovit TJ, Tkatchenko A, Rodriguez AW. Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature. Science Advances. 5: eaaw0456. PMID 31700997 DOI: 10.1126/Sciadv.Aaw0456  0.769
2019 Stöhr M, Van Voorhis T, Tkatchenko A. Theory and practice of modeling van der Waals interactions in electronic-structure calculations. Chemical Society Reviews. 48: 4118-4154. PMID 31190037 DOI: 10.1039/C9Cs00060G  0.518
2019 Wagner C, Green MFB, Maiworm M, Leinen P, Esat T, Ferri N, Friedrich N, Findeisen R, Tkatchenko A, Temirov R, Tautz FS. Quantitative imaging of electric surface potentials with single-atom sensitivity. Nature Materials. PMID 31182779 DOI: 10.1038/S41563-019-0382-8  0.374
2019 Sauceda HE, Chmiela S, Poltavsky I, Müller KR, Tkatchenko A. 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: 114102. PMID 30901990 DOI: 10.1063/1.5078687  0.41
2019 Wineman-Fisher V, Al-Hamdani Y, Addou I, Tkatchenko A, Varma S. Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields. Journal of Chemical Theory and Computation. PMID 30830778 DOI: 10.1021/Acs.Jctc.8B01198  0.346
2019 Maass F, Ajdari M, Cheenicode Kabeer F, Vogtland M, Tkatchenko A, Tegeder P. Non-Additivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects. The Journal of Physical Chemistry Letters. PMID 30768273 DOI: 10.1021/Acs.Jpclett.9B00265  0.421
2019 Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA, Tkatchenko A. Reliable and practical computational description of molecular crystal polymorphs. Science Advances. 5: eaau3338. PMID 30746448 DOI: 10.1126/Sciadv.Aau3338  0.326
2019 Al-Hamdani YS, Tkatchenko A. Understanding non-covalent interactions in larger molecular complexes from first principles. The Journal of Chemical Physics. 150: 010901. PMID 30621423 DOI: 10.1063/1.5075487  0.487
2019 Maurer RJ, Freysoldt C, Reilly AM, Brandenburg JG, Hofmann OT, Björkman T, Lebègue S, Tkatchenko A. Advances in Density-Functional Calculations for Materials Modeling Annual Review of Materials Research. 49: 1-30. DOI: 10.1146/Annurev-Matsci-070218-010143  0.357
2019 Chmiela S, Sauceda HE, Poltavsky I, Müller K, Tkatchenko A. 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  0.338
2019 Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, ... ... Tkatchenko A, et al. i-PI 2.0: A universal force engine for advanced molecular simulations Computer Physics Communications. 236: 214-223. DOI: 10.1016/J.Cpc.2018.09.020  0.349
2018 Jasper-Tönnies T, Poltavsky I, Ulrich S, Moje T, Tkatchenko A, Herges R, Berndt R. Stability of functionalized platform molecules on Au(111). The Journal of Chemical Physics. 149: 244705. PMID 30599747 DOI: 10.1063/1.5059344  0.423
2018 Schütt KT, Kessel P, Gastegger M, Nicoli K, Tkatchenko A, Müller KR. SchNetPack: A Deep Learning Toolbox For Atomistic Systems. Journal of Chemical Theory and Computation. PMID 30481453 DOI: 10.1021/Acs.Jctc.8B00908  0.322
2018 Fedorov DV, Sadhukhan M, Stöhr M, Tkatchenko A. Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius. Physical Review Letters. 121: 183401. PMID 30444421 DOI: 10.1103/Physrevlett.121.183401  0.744
2018 Chmiela S, Sauceda HE, Müller KR, Tkatchenko A. Towards exact molecular dynamics simulations with machine-learned force fields. Nature Communications. 9: 3887. PMID 30250077 DOI: 10.1038/S41467-018-06169-2  0.381
2018 Venkataram PS, Hermann J, Tkatchenko A, Rodriguez AW. Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales. Physical Review Letters. 121: 045901. PMID 30095944 DOI: 10.1103/Physrevlett.121.045901  0.724
2018 Kleshchonok A, Tkatchenko A. Tailoring van der Waals dispersion interactions with external electric charges. Nature Communications. 9: 3017. PMID 30069005 DOI: 10.1038/S41467-018-05407-X  0.433
2018 Hoja J, Tkatchenko A. First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach. Faraday Discussions. 211: 253-274. PMID 30042995 DOI: 10.1039/C8Fd00066B  0.39
2018 Sadhukhan M, Tkatchenko A. Sadhukhan and Tkatchenko Reply. Physical Review Letters. 120: 258902. PMID 29979067 DOI: 10.1103/Physrevlett.120.258902  0.663
2018 Bereau T, DiStasio RA, Tkatchenko A, von Lilienfeld OA. Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics. 148: 241706. PMID 29960330 DOI: 10.1063/1.5009502  0.432
2018 Schütt KT, Sauceda HE, Kindermans PJ, Tkatchenko A, Müller KR. SchNet - A deep learning architecture for molecules and materials. The Journal of Chemical Physics. 148: 241722. PMID 29960322 DOI: 10.1063/1.5019779  0.372
2018 Maaß F, Jiang Y, Liu W, Tkatchenko A, Tegeder P. Binding energies of benzene on coinage metal surfaces: Equal stability on different metals. The Journal of Chemical Physics. 148: 214703. PMID 29884059 DOI: 10.1063/1.5030094  0.461
2018 Poltavsky I, Zheng L, Mortazavi M, Tkatchenko A. Quantum tunneling of thermal protons through pristine graphene. The Journal of Chemical Physics. 148: 204707. PMID 29865849 DOI: 10.1063/1.5024317  0.308
2018 Pronobis W, Tkatchenko A, Müller KR. 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. PMID 29750522 DOI: 10.1021/Acs.Jctc.8B00110  0.443
2018 Manna AK, Refaely-Abramson S, Reilly AM, Tkatchenko A, Neaton JB, Kronik L. Quantitative prediction of optical absorption in molecular solids from an optimally-tuned screened range-separated hybrid functional. Journal of Chemical Theory and Computation. PMID 29727172 DOI: 10.1021/Acs.Jctc.7B01058  0.399
2018 Poltavsky I, DiStasio RA, Tkatchenko A. Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials. The Journal of Chemical Physics. 148: 102325. PMID 29544321 DOI: 10.1063/1.5006596  0.434
2018 Azuri I, Hirsch A, Reilly AM, Tkatchenko A, Kendler S, Hod O, Kronik L. Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles. Beilstein Journal of Organic Chemistry. 14: 381-388. PMID 29507643 DOI: 10.3762/Bjoc.14.26  0.329
2018 Hermann J, Tkatchenko A. Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions. Journal of Chemical Theory and Computation. 14: 1361-1369. PMID 29447445 DOI: 10.1021/Acs.Jctc.7B01172  0.753
2018 Li Z, Tkatchenko A, Franco I. Modeling Non-Reactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111). The Journal of Physical Chemistry Letters. PMID 29439576 DOI: 10.1021/Acs.Jpclett.7B03389  0.468
2018 Zen A, Brandenburg JG, Klimeš J, Tkatchenko A, Alfè D, Michaelides A. Fast and accurate quantum Monte Carlo for molecular crystals. Proceedings of the National Academy of Sciences of the United States of America. 115: 1724-1729. PMID 29432177 DOI: 10.1073/Pnas.1715434115  0.378
2018 Mortazavi M, Brandenburg JG, Maurer RJ, Tkatchenko A. Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. The Journal of Physical Chemistry Letters. 9: 399-405. PMID 29298075 DOI: 10.1021/Acs.Jpclett.7B03234  0.403
2018 Yakutovich AV, Hoja J, Passerone D, Tkatchenko A, Pignedoli CA. Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). Journal of the American Chemical Society. 140: 1401-1408. PMID 29283567 DOI: 10.1021/Jacs.7B10980  0.47
2018 Pronobis W, Schütt KT, Tkatchenko A, Müller K. Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90148-Y  0.328
2018 Zhang G, Reilly AM, Tkatchenko A, Scheffler M. Performance of various density-functional approximations for cohesive properties of 64 bulk solids New Journal of Physics. 20: 063020. DOI: 10.1088/1367-2630/Aac7F0  0.493
2018 Niederhausen J, Zhang Y, Cheenicode Kabeer F, Garmshausen Y, Schmidt BM, Li Y, Braun K, Hecht S, Tkatchenko A, Koch N, Hla S. Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces The Journal of Physical Chemistry C. 122: 18902-18911. DOI: 10.1021/Acs.Jpcc.8B03398  0.377
2018 Sapnik A, Liu X, Boström H, Coates C, Overy A, Reynolds E, Tkatchenko A, Goodwin A. 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  0.343
2017 Shtukenberg AG, Zhu Q, Carter DJ, Vogt L, Hoja J, Schneider E, Song H, Pokroy B, Polishchuk I, Tkatchenko A, Oganov AR, Rohl AL, Tuckerman ME, Kahr B. Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science. 8: 4926-4940. PMID 28959416 DOI: 10.1039/C7Sc00168A  0.332
2017 Folpini G, Reimann K, Woerner M, Elsaesser T, Hoja J, Tkatchenko A. Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Physical Review Letters. 119: 097404. PMID 28949583 DOI: 10.1103/Physrevlett.119.097404  0.319
2017 Liu W, Jiang Y, Dostert KH, O'Brien CP, Riedel W, Savara A, Schauermann S, Tkatchenko A. Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. Science Advances. 3: e1700939. PMID 28782033 DOI: 10.1126/Sciadv.1700939  0.356
2017 Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG, Zen A, Kresse G, Grüneis A, Tkatchenko A, Michaelides A. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. The Journal of Chemical Physics. 147: 044710. PMID 28764374 DOI: 10.1063/1.4985878  0.451
2017 Venkataram PS, Hermann J, Tkatchenko A, Rodriguez AW. Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Physical Review Letters. 118: 266802. PMID 28707905 DOI: 10.1103/Physrevlett.118.266802  0.77
2017 Sadhukhan M, Tkatchenko A. Long-Range Repulsion Between Spatially Confined van der Waals Dimers. Physical Review Letters. 118: 210402. PMID 28598658 DOI: 10.1103/Physrevlett.118.210402  0.766
2017 Chmiela S, Tkatchenko A, Sauceda HE, Poltavsky I, Schütt KT, Müller KR. Machine learning of accurate energy-conserving molecular force fields. Science Advances. 3: e1603015. PMID 28508076 DOI: 10.1126/Sciadv.1603015  0.397
2017 Jiang Y, Li J, Su G, Ferri N, Liu W, Tkatchenko A. Tuning the work function of stepped metal surfaces by adsorption of organic molecules. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28345536 DOI: 10.1088/1361-648X/Aa693E  0.442
2017 Hermann J, DiStasio RA, Tkatchenko A. First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical Reviews. PMID 28272886 DOI: 10.1021/Acs.Chemrev.6B00446  0.78
2017 Filimonov SN, Liu W, Tkatchenko A. Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces. The Journal of Physical Chemistry Letters. PMID 28229597 DOI: 10.1021/Acs.Jpclett.7B00071  0.392
2017 Hermann J, Alfè D, Tkatchenko A. Nanoscale π-π stacked molecules are bound by collective charge fluctuations. Nature Communications. 8: 14052. PMID 28169280 DOI: 10.1038/Ncomms14052  0.757
2017 Schütt KT, Arbabzadah F, Chmiela S, Müller KR, Tkatchenko A. Quantum-chemical insights from deep tensor neural networks. Nature Communications. 8: 13890. PMID 28067221 DOI: 10.1038/Ncomms13890  0.378
2017 Ferri N, Ambrosetti A, Tkatchenko A. Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.026003  0.365
2017 Ambrosetti A, Silvestrelli PL, Tkatchenko A. Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction Physical Review B. 95. DOI: 10.1103/Physrevb.95.235417  0.441
2017 Cheenicode Kabeer F, Chen W, Madix RJ, Friend CM, Tkatchenko A. First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis The Journal of Physical Chemistry C. 121: 27905-27914. DOI: 10.1021/Acs.Jpcc.7B06641  0.43
2016 Poltavsky I, Tkatchenko A. Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science. 7: 1368-1372. PMID 29910893 DOI: 10.1039/C5Sc03443D  0.384
2016 Liu X, Hermann J, Tkatchenko A. Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework. The Journal of Chemical Physics. 145: 241101. PMID 28010070 DOI: 10.1063/1.4972810  0.742
2016 Karakalos S, Xu YF, Cheenicode Kabeer F, Chen W, Rodriguez-Reyes JC, Tkatchenko A, Kaxiras E, Madix RJ, Friend CM. Non-Covalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. Journal of the American Chemical Society. PMID 27775885 DOI: 10.1021/Jacs.6B09450  0.376
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Tkatchenko A, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  0.746
2016 Flores-Huerta AG, Tkatchenko A, Galván M. Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal. The Journal of Physical Chemistry. A. 120: 4223-30. PMID 27249178 DOI: 10.1021/Acs.Jpca.6B03167  0.382
2016 Maurer RJ, Liu W, Poltavsky I, Stecher T, Oberhofer H, Reuter K, Tkatchenko A. Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). Physical Review Letters. 116: 146101. PMID 27104719 DOI: 10.1103/Physrevlett.116.146101  0.612
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Tkatchenko A, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000  0.505
2016 Ambrosetti A, Ferri N, DiStasio RA, Tkatchenko A. Wavelike charge density fluctuations and van der Waals interactions at the nanoscale. Science (New York, N.Y.). 351: 1171-6. PMID 26965622 DOI: 10.1126/Science.Aae0509  0.425
2016 Liu W, Schuler B, Xu Y, Moll N, Meyer G, Gross L, Tkatchenko A. Identical Binding Energies and Workfunctions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters. PMID 26928143 DOI: 10.1021/Acs.Jpclett.6B00223  0.678
2016 Woods L, Dalvit D, Tkatchenko A, Rodriguez-Lopez P, Rodriguez A, Podgornik R. Materials perspective on Casimir and van der Waals interactions Reviews of Modern Physics. 88. DOI: 10.1103/Revmodphys.88.045003  0.42
2016 Ruiz VG, Liu W, Tkatchenko A. 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. DOI: 10.1103/Physrevb.93.035118  0.436
2016 Chattopadhyaya M, Hermann J, Poltavsky I, Tkatchenko A. Tuning Intermolecular Interactions with Nanostructured Environments Chemistry of Materials. 29: 2452-2458. DOI: 10.1021/Acs.Chemmater.6B04190  0.754
2016 Dostert KH, O'Brien CP, Liu W, Riedel W, Savara A, Tkatchenko A, Schauermann S, Freund HJ. Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies Surface Science. DOI: 10.1016/J.Susc.2016.01.026  0.364
2016 Maurer RJ, Ruiz VG, Camarillo-Cisneros J, Liu W, Ferri N, Reuter K, Tkatchenko A. Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory Progress in Surface Science. 91: 72-100. DOI: 10.1016/J.Progsurf.2016.05.001  0.625
2016 Hoja J, Reilly AM, Tkatchenko A. First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure Wiley Interdisciplinary Reviews: Computational Molecular Science. 7: e1294. DOI: 10.1002/Wcms.1294  0.369
2015 Reilly AM, Tkatchenko A. van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science. 6: 3289-3301. PMID 28757994 DOI: 10.1039/C5Sc00410A  0.452
2015 Maurer RJ, Ruiz VG, Tkatchenko A. Many-body dispersion effects in the binding of adsorbates on metal surfaces. The Journal of Chemical Physics. 143: 102808. PMID 26374001 DOI: 10.1063/1.4922688  0.449
2015 Camarillo-Cisneros J, Liu W, Tkatchenko A. Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Physical Review Letters. 115: 086101. PMID 26340195 DOI: 10.1103/Physrevlett.115.086101  0.342
2015 Liu W, Maaß F, Willenbockel M, Bronner C, Schulze M, Soubatch S, Tautz FS, Tegeder P, Tkatchenko A. Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Physical Review Letters. 115: 036104. PMID 26230807 DOI: 10.1103/Physrevlett.115.036104  0.441
2015 Hansen K, Biegler F, Ramakrishnan R, Pronobis W, von Lilienfeld OA, Müller KR, Tkatchenko A. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters. 6: 2326-2331. PMID 26113956 DOI: 10.1021/Acs.Jpclett.5B00831  0.469
2015 Ferri N, DiStasio RA, Ambrosetti A, Car R, Tkatchenko A. Electronic properties of molecules and surfaces with a self-consistent interatomic van der waals density functional. Physical Review Letters. 114: 176802. PMID 25978248 DOI: 10.1103/Physrevlett.114.176802  0.468
2015 Gao W, Tkatchenko A. Sliding mechanisms in multilayered hexagonal boron nitride and graphene: the effects of directionality, thickness, and sliding constraints. Physical Review Letters. 114: 096101. PMID 25793829 DOI: 10.1103/Physrevlett.114.096101  0.385
2014 Marom N, Körzdörfer T, Ren X, Tkatchenko A, Chelikowsky JR. Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters. The Journal of Physical Chemistry Letters. 5: 2395-401. PMID 26277805 DOI: 10.1021/Jz5008356  0.378
2014 Ambrosetti A, Alfè D, DiStasio RA, Tkatchenko A. Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. The Journal of Physical Chemistry Letters. 5: 849-55. PMID 26274077 DOI: 10.1021/Jz402663K  0.467
2014 Dostert KH, O'Brien CP, Riedel W, Savara A, Liu W, Oehzelt M, Tkatchenko A, Schauermann S. 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. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 118: 27833-27842. PMID 26089998 DOI: 10.1021/Jp506637V  0.372
2014 Wagner C, Fournier N, Ruiz VG, Li C, Müllen K, Rohlfing M, Tkatchenko A, Temirov R, Tautz FS. Non-additivity of molecule-surface van der Waals potentials from force measurements. Nature Communications. 5: 5568. PMID 25424490 DOI: 10.1038/Ncomms6568  0.425
2014 Rodriguez-Reyes JC, Siler CG, Liu W, Tkatchenko A, Friend CM, Madix RJ. Van der Waals interactions determine selectivity in catalysis by metallic gold. Journal of the American Chemical Society. 136: 13333-40. PMID 25170677 DOI: 10.1021/Ja506447Y  0.358
2014 Reilly AM, Tkatchenko A. Role of dispersion interactions in the polymorphism and entropic stabilization of the aspirin crystal. Physical Review Letters. 113: 055701. PMID 25126928 DOI: 10.1103/Physrevlett.113.055701  0.387
2014 Liu W, Tkatchenko A, Scheffler M. Modeling adsorption and reactions of organic molecules at metal surfaces. Accounts of Chemical Research. 47: 3369-77. PMID 24915492 DOI: 10.1021/Ar500118Y  0.619
2014 Kronik L, Tkatchenko A. Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond. Accounts of Chemical Research. 47: 3208-16. PMID 24901508 DOI: 10.1021/Ar500144S  0.412
2014 Ambrosetti A, Reilly AM, DiStasio RA, Tkatchenko A. Long-range correlation energy calculated from coupled atomic response functions. The Journal of Chemical Physics. 140: 18A508. PMID 24832316 DOI: 10.1063/1.4865104  0.441
2014 DiStasio RA, Gobre VV, Tkatchenko A. Many-body van der Waals interactions in molecules and condensed matter. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 213202. PMID 24805055 DOI: 10.1088/0953-8984/26/21/213202  0.499
2014 Carrasco J, Liu W, Michaelides A, Tkatchenko A. Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. The Journal of Chemical Physics. 140: 084704. PMID 24588188 DOI: 10.1063/1.4866175  0.436
2014 Schuler B, Liu W, Tkatchenko A, Moll N, Meyer G, Mistry A, Fox D, Gross L. Publisher’s Note: Adsorption Geometry Determination of Single Molecules by Atomic Force Microscopy [Phys. Rev. Lett. 111, 106103 (2013)] Physical Review Letters. 112. DOI: 10.1103/Physrevlett.112.129902  0.602
2014 Schatschneider B, Monaco S, Liang JJ, Tkatchenko A. High-throughput investigation of the geometry and electronic structures of gas-phase and crystalline polycyclic aromatic hydrocarbons Journal of Physical Chemistry C. 118: 19964-19974. DOI: 10.1021/Jp5064462  0.355
2014 Tkatchenko A. Current Understanding of Van der Waals Effects in Realistic Materials Advanced Functional Materials. 25: 2054-2061. DOI: 10.1002/Adfm.201403029  0.418
2013 Agrawal P, Tkatchenko A, Kronik L. Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation. 9: 3473-8. PMID 26584103 DOI: 10.1021/Ct400446T  0.374
2013 Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation. 9: 3404-19. PMID 26584096 DOI: 10.1021/Ct400195D  0.518
2013 Cho Y, Min SK, Yun J, Kim WY, Tkatchenko A, Kim KS. Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation. 9: 2090-6. PMID 26583555 DOI: 10.1021/Ct301097U  0.405
2013 Reilly AM, Tkatchenko A. Seamless and Accurate Modeling of Organic Molecular Materials. The Journal of Physical Chemistry Letters. 4: 1028-33. PMID 26291372 DOI: 10.1021/Jz400226X  0.46
2013 Schuler B, Liu W, Tkatchenko A, Moll N, Meyer G, Mistry A, Fox D, Gross L. Adsorption geometry determination of single molecules by atomic force microscopy. Physical Review Letters. 111: 106103. PMID 25166684 DOI: 10.1103/Physrevlett.111.106103  0.63
2013 Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. The Journal of Chemical Physics. 139: 154702. PMID 24160528 DOI: 10.1063/1.4824481  0.724
2013 Liu W, Filimonov SN, Carrasco J, Tkatchenko A. Molecular switches from benzene derivatives adsorbed on metal surfaces. Nature Communications. 4: 2569. PMID 24157660 DOI: 10.1038/Ncomms3569  0.372
2013 Gobre VV, Tkatchenko A. Scaling laws for van der Waals interactions in nanostructured materials. Nature Communications. 4: 2341. PMID 23955481 DOI: 10.1038/Ncomms3341  0.39
2013 Gao W, Tkatchenko A. Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors. Physical Review Letters. 111: 045501. PMID 23931381 DOI: 10.1103/Physrevlett.111.045501  0.447
2013 Schatschneider B, Monaco S, Tkatchenko A, Liang JJ. Understanding the structure and electronic properties of molecular crystals under pressure: application of dispersion corrected DFT to oligoacenes. The Journal of Physical Chemistry. A. 117: 8323-31. PMID 23901832 DOI: 10.1021/Jp406573N  0.357
2013 Reilly AM, Tkatchenko A. Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals. The Journal of Chemical Physics. 139: 024705. PMID 23862957 DOI: 10.1063/1.4812819  0.419
2013 Marom N, DiStasio RA, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A. Many-body dispersion interactions in molecular crystal polymorphism. Angewandte Chemie (International Ed. in English). 52: 6629-32. PMID 23681762 DOI: 10.1002/Anie.201301938  0.458
2013 Egger DA, Ruiz VG, Saidi WA, Bučko T, Tkatchenko A, Zojer E. Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 117: 3055-3061. PMID 23447750 DOI: 10.1021/Jp309943K  0.419
2013 Tkatchenko A, Ambrosetti A, DiStasio RA. Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem. The Journal of Chemical Physics. 138: 074106. PMID 23444996 DOI: 10.1063/1.4789814  0.448
2013 Reilly AM, Tkatchenko A. Reliable modelling of stability and polymorphism of molecular crystals with many-body van der Waals interactions Acta Crystallographica Section a Foundations of Crystallography. 69: s155-s155. DOI: 10.1107/S0108767313098693  0.336
2013 Mercurio G, Maurer RJ, Liu W, Hagen S, Leyssner F, Tegeder P, Meyer J, Tkatchenko A, Soubatch S, Reuter K, Tautz FS. Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111) Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.035421  0.576
2013 Bürker C, Ferri N, Tkatchenko A, Gerlach A, Niederhausen J, Hosokai T, Duhm S, Zegenhagen J, Koch N, Schreiber F. Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111) Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.165443  0.415
2013 Schatschneider B, Liang J, Reilly AM, Marom N, Zhang G, Tkatchenko A. Electrodynamic response and stability of molecular crystals Physical Review B. 87: 60104. DOI: 10.1103/Physrevb.87.060104  0.379
2013 Montavon G, Rupp M, Gobre V, Vazquez-Mayagoitia A, Hansen K, Tkatchenko A, Müller KR, Anatole Von Lilienfeld O. Machine learning of molecular electronic properties in chemical compound space New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/9/095003  0.411
2013 Liu W, Ruiz VG, Zhang GX, Santra B, Ren X, Scheffler M, Tkatchenko A. 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  0.766
2013 Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, Von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and validation of machine learning methods for predicting molecular atomization energies Journal of Chemical Theory and Computation. 9: 3404-3419. DOI: 10.1021/ct400195d  0.387
2012 Tkatchenko A, Alfè D, Kim KS. First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. Journal of Chemical Theory and Computation. 8: 4317-22. PMID 26605594 DOI: 10.1021/Ct300711R  0.466
2012 Liu W, Savara A, Ren X, Ludwig W, Dostert KH, Schauermann S, Tkatchenko A, Freund HJ, Scheffler M. Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters. 3: 582-6. PMID 26286153 DOI: 10.1021/Jz300117G  0.529
2012 Tkatchenko A, DiStasio RA, Car R, Scheffler M. Accurate and efficient method for many-body van der Waals interactions. Physical Review Letters. 108: 236402. PMID 23003978 DOI: 10.1103/Physrevlett.108.236402  0.564
2012 DiStasio RA, von Lilienfeld OA, Tkatchenko A. Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America. 109: 14791-5. PMID 22923693 DOI: 10.1073/Pnas.1208121109  0.483
2012 Ruiz VG, Liu W, Zojer E, Scheffler M, Tkatchenko A. Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. Physical Review Letters. 108: 146103. PMID 22540809 DOI: 10.1103/Physrevlett.108.146103  0.589
2012 Rupp M, Tkatchenko A, Müller KR, von Lilienfeld OA. Fast and accurate modeling of molecular atomization energies with machine learning. Physical Review Letters. 108: 058301. PMID 22400967 DOI: 10.1103/Physrevlett.108.058301  0.381
2012 Rupp M, Tkatchenko A, Müller K, von Lilienfeld OA. Modeling of molecular atomization energies using machine learning Journal of Cheminformatics. 4. DOI: 10.1186/1758-2946-4-S1-P33  0.401
2012 Liu W, Carrasco J, Santra B, Michaelides A, Scheffler M, Tkatchenko A. Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.245405  0.772
2012 Kim HJ, Tkatchenko A, Cho JH, Scheffler M. Benzene adsorbed on Si(001): The role of electron correlation and finite temperature Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.041403  0.546
2012 Ren X, Rinke P, Blum V, Wieferink J, Tkatchenko A, Sanfilippo A, Reuter K, Scheffler M. 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  0.67
2012 Schatschneider B, Liang J, Jezowski S, Tkatchenko A. Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics Crystengcomm. 14: 4656-4663. DOI: 10.1039/C2Ce25321F  0.342
2011 Marom N, Tkatchenko A, Rossi M, Gobre VV, Hod O, Scheffler M, Kronik L. Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation. 7: 3944-51. PMID 26598340 DOI: 10.1021/Ct2005616  0.56
2011 Zhang GX, Tkatchenko A, Paier J, Appel H, Scheffler M. Van der Waals interactions in ionic and semiconductor solids. Physical Review Letters. 107: 245501. PMID 22243011 DOI: 10.1103/Physrevlett.107.245501  0.579
2011 Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Physical Review Letters. 107: 185701. PMID 22107644 DOI: 10.1103/Physrevlett.107.185701  0.733
2011 Ren X, Tkatchenko A, Rinke P, Scheffler M. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations. Physical Review Letters. 106: 153003. PMID 21568551 DOI: 10.1103/Physrevlett.106.153003  0.532
2011 Tkatchenko A, Rossi M, Blum V, Ireta J, Scheffler M. Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. Physical Review Letters. 106: 118102. PMID 21469900 DOI: 10.1103/Physrevlett.106.118102  0.569
2011 Marom N, Moussa JE, Ren X, Tkatchenko A, Chelikowsky JR. Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.245115  0.402
2011 Marom N, Tkatchenko A, Kapishnikov S, Kronik L, Leiserowitz L. Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations Crystal Growth & Design. 11: 3332-3341. DOI: 10.1021/Cg200409D  0.322
2010 Marom N, Tkatchenko A, Scheffler M, Kronik L. Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers. Journal of Chemical Theory and Computation. 6: 81-90. PMID 26614321 DOI: 10.1021/Ct900410J  0.568
2010 Marom N, Bernstein J, Garel J, Tkatchenko A, Joselevich E, Kronik L, Hod O. Stacking and registry effects in layered materials: the case of hexagonal boron nitride. Physical Review Letters. 105: 046801. PMID 20867872 DOI: 10.1103/Physrevlett.105.046801  0.341
2010 von Lilienfeld OA, Tkatchenko A. Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. The Journal of Chemical Physics. 132: 234109. PMID 20572691 DOI: 10.1063/1.3432765  0.449
2010 Tkatchenko A, Romaner L, Hofmann OT, Zojer E, Ambrosch-Draxl C, Scheffler M. Van der waals interactions between organic adsorbates and at organic/inorganic interfaces Mrs Bulletin. 35: 435-442. DOI: 10.1557/Mrs2010.581  0.575
2009 Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Dispersion-corrected Møller-Plesset second-order perturbation theory. The Journal of Chemical Physics. 131: 094106. PMID 19739848 DOI: 10.1063/1.3213194  0.545
2009 Tkatchenko A, Scheffler M. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters. 102: 073005. PMID 19257665 DOI: 10.1103/Physrevlett.102.073005  0.592
2009 Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)] The Journal of Chemical Physics. 131: 129901. DOI: 10.1063/1.3240866  0.431
2008 Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M. 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. The Journal of Chemical Physics. 129: 194111. PMID 19026049 DOI: 10.1063/1.3012573  0.751
2008 Tkatchenko A, von Lilienfeld OA. Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems Physical Review B. 78. DOI: 10.1103/Physrevb.78.045116  0.443
2007 Tkatchenko A. Commensurate monolayers on surfaces: Geometry and ground states Physical Review B. 75. DOI: 10.1103/Physrevb.75.235411  0.351
2007 Tkatchenko A. Comprehensive study of the potential energy surface minima of a monolayer on (111) surface Physical Review B. 75. DOI: 10.1103/Physrevb.75.085420  0.367
2006 Tkatchenko A, Batina N. Classification of hexagonal adlayer arrangements by means of collective geometrical properties. The Journal of Chemical Physics. 125: 164702. PMID 17092115 DOI: 10.1063/1.2360530  0.36
2006 Tkatchenko A, Batina N, Galván M. 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: 036102. PMID 16907514 DOI: 10.1103/Physrevlett.97.036102  0.398
2006 Tkatchenko A. Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations Physical Review B. 74. DOI: 10.1103/Physrevb.74.235440  0.357
2006 Tkatchenko A. Analytic theory of hexagonal monolayer interacting with hexagonal substrate Physical Review B. 74. DOI: 10.1103/Physrevb.74.035428  0.462
2006 Tkatchenko A, von Lilienfeld OA. Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory Physical Review B. 73. DOI: 10.1103/Physrevb.73.153406  0.412
2006 Göthelid M, von Schenck H, Weissenrieder J, Åkermark B, Tkatchenko A, Galván M. Adsorption site, core level shifts and charge transfer on the Pd(1 1 1)-I(√3 × √3) surface Surface Science. 600: 3093-3098. DOI: 10.1016/J.Susc.2006.06.003  0.337
2005 Tkatchenko A, Batina N. Unequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111). The Journal of Physical Chemistry. B. 109: 21710-5. PMID 16853820 DOI: 10.1021/Jp052662M  0.343
2005 Tkatchenko A, Batina N, Cedillo A, Galván M. Charge transfer and adsorption energies in the iodine–Pt(111) interaction Surface Science. 581: 58-65. DOI: 10.1016/J.Susc.2005.02.032  0.347
2004 Tkatchenko A, Batina N. Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system Physical Review B. 70. DOI: 10.1103/Physrevb.70.195403  0.345
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