Alexandre Tkatchenko - Publications

Physics and Materials Science Research Unit University of Luxembourg 

84 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
2021 Unke OT, Chmiela S, Sauceda HE, Gastegger M, Poltavsky I, Schütt KT, Tkatchenko A, Müller KR. Machine Learning Force Fields. Chemical Reviews. PMID 33705118 DOI: 10.1021/acs.chemrev.0c01111  0.44
2021 Vassilev-Galindo V, Fonseca G, Poltavsky I, Tkatchenko A. Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules. The Journal of Chemical Physics. 154: 094119. PMID 33685131 DOI: 10.1063/5.0038516  0.44
2021 Hoja J, Medrano Sandonas L, Ernst BG, Vazquez-Mayagoitia A, DiStasio RA, Tkatchenko A. QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules. Scientific Data. 8: 43. PMID 33531509 DOI: 10.1038/s41597-021-00812-2  0.8
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  1
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  0.56
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  1
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  0.32
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  1
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  0.44
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  0.56
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  1
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  0.56
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  0.44
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  0.8
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  0.56
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  0.44
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  1
2018 Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, ... ... Tkatchenko A, et al. Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. Faraday Discussions. PMID 30302459 DOI: 10.1039/c8fd90031k  0.48
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  1
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  0.48
2018 Sadhukhan M, Tkatchenko A. Sadhukhan and Tkatchenko Reply. Physical Review Letters. 120: 258902. PMID 29979067 DOI: 10.1103/PhysRevLett.120.258902  1
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  0.8
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  0.44
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  0.44
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  0.8
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  1
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  0.4
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  0.44
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  0.48
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  0.48
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  0.48
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  0.44
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  0.56
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  1
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  1
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  0.44
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  0.44
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  1
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  0.44
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  1
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  0.44
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  1
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  0.64
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  0.44
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  0.64
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  0.64
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  0.64
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  0.64
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  0.44
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  0.44
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  0.64
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  0.64
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  0.32
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.44
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  0.48
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  0.64
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  0.64
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  0.44
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  0.64
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  0.64
2013 Rossi M, Tkatchenko A, Rempe SB, Varma S. Role of methyl-induced polarization in ion binding. Proceedings of the National Academy of Sciences of the United States of America. 110: 12978-83. PMID 23878238 DOI: 10.1073/pnas.1302757110  0.64
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  0.64
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  0.64
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  0.4
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  0.48
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.64
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  0.48
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  0.48
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