Alexandre TKATCHENKO

Alexandre TKATCHENKO

Professor in Theoretical Condensed Matter Physics

Faculty or Centre Faculté des Sciences, de la Technologie et de la Communication
Research Unit Physique et Matériaux
Postal Address Campus Limpertsberg, Université du Luxembourg
162 A, avenue de la Faïencerie
L-1511 Luxembourg
Campus Office BRB 2.14
Email
Telephone (+352) 46 66 44 5138
Fax (+352) 46 66 44 35138
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2017

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See detailProperties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Al-Hamdani, Yasmine; Rossi, Mariana; Alfè, Dario; Tsatsoulis, Theodoros; Ramberger, Benjamin; Brandenburg, Jan Gerit; Zen, Andrea; Kresse; Grüneis, Andreas; Tkatchenko, Alexandre; Michaelides, Angelos

in Journal of Chemical Physics (2017), 147

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See detailPhysical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction
Ambrosetti, Alberto; Silvestrelli, Pier Luigi; Tkatchenko, Alexandre

in Physical Review. B : Condensed Matter (2017), 95(1), 235417

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See detailMachine learning of accurate energy-conserving molecular force fields
Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel; Poltaskyi, Igor; Schuett, Kristof; Mueller, Klaus-Robert

in Science Advances (2017), 3

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See detailElectronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions
Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

in Physical Review Materials (2017), 1(1), 026003

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See detailMolecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces
Filimonov, Sergey N.; Liu, Wei; Tkatchenko, Alexandre

in The Journal of Physical Chemistry Letters (2017), 8

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See detailStrong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal
Folpini, Giulia; Reimann, Klaus; Woerner, Michael; Elsaesser, Thomas; Hoja, Johannes; Tkatchenko, Alexandre

in Physical Review Letters (2017), 119

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See detailNanoscale $\uppi$\textendash$\uppi$ stacked molecules are bound by collective charge fluctuations
Hermann, Jan; Alfè, Dario; Tkatchenko, Alexandre

in Nature Communications (2017), 8

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See detailFirst-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Hermann, Jan; DiStasio Jr.; Tkatchenko, Alexandre

in Chemical Reviews (2017), 117

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See detailTuning the work function of stepped metal surfaces by adsorption of organic molecules
Jiang, Yingda; Li, Jingtai; Su, Guirong; Ferri, Nicola; Liu, Wei; Tkatchenko, Alexandre

in Journal of Physics : Condensed Matter (2017), 29

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See detailCatalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts
Liu, Wei; Jiang, Yingda; Dostert, Karl-Heinz; O'Brien, Casey P.; Riedel, Wiebke; Savara, Aditiya; Schauermann, Swetlana; Tkatchenko, Alexandre

in Science Advances (2017), 3

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See detailLong-Range Repulsion Between Spatially Confined van der Waals Dimers
Sadhukhan, Mainak; Tkatchenko, Alexandre

in Physical Review Letters (2017), 118

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See detailQuantum-chemical insights from deep tensor neural networks
Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan; Müller, Klaus R.; Tkatchenko, Alexandre

in Nature Communications (2017), 8

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See detailPowder diffraction and crystal structure prediction identify four new coumarin polymorphs
Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J.; Vogt, Leslie; Hoja, Johannes; Schneider, Elia; Song, Hongxing; Pokroy, Boaz; Polishchuk, Iryna; Tkatchenko, Alexandre; Oganov, Artem R.; Rohl, Andrew L.; Tuckerman, Mark E.; Kahr, Bart

in Chemical Science (2017)

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See detailUnifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions
Venkataram, Prashanth S.; Hermann, Jan; Tkatchenko, Alexandre; Rodriguez, Alejandro W.

in Physical Review Letters (2017), 118(1), 266802

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2016

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See detailWavelike charge density fluctuations and van der Waals interactions at the nanoscale
Ambrosetti, Alberto; Ferri, Nicola; DiStasio Jr., Robert A.; Tkatchenko, Alexandre

in Science (2016), 351(6278), 1171-1176

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See detailTuning Intermolecular Interactions with Nanostructured Environments
Chattopadhyaya, Mausumi; Hermann, Jan; Poltavsky, Igor; Tkatchenko, Alexandre

in Chemistry of Materials (2016), ASAP

See detailAdsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies
Dostert, Karl-Heinz; O'Brien, Casey P.; Liu, Wei; Riedel, Wiebke; Savara, Aditya; Tkatchenko, Alexandre; Schauermann, Swetlana; Freund, Hans-Joachim

in Surface Science (2016), 650

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See detailNature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal
Flores-Huerta, Anaid G.; Tkatchenko, Alexandre; Galván, Marcelo

in The Journal of Physical Chemistry A (2016), 120(24), 4223-4230

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See detailFirst-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
Hoja, Johannes; Reilly, Anthony M.; Tkatchenko, Alexandre

in Wiley Interdisciplinary Reviews: Computational Molecular Science (2016)

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See detailNoncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold
Karakalos, Stavros; Xu, Yunfei; Cheenicode Kabeer, Fairoja; Chen, Wei; Rodríguez-Reyes, Juan Carlos F.; Tkatchenko, Alexandre; Kaxiras, Efthimios; Madix, Robert J.; Friend, Cynthia M.

in Journal of the American Chemical Society (2016), 138(46), 15243-15250

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See detailReproducibility in density functional theory calculations of solids
Lejaeghere, K.; Bihlmayer, G.; Tkatchenko, Alexandre; et al.

in Science (2016), 351

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See detailIdentical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface
Liu, Wei; Schuler, Bruno; Xu, Yong; Moll, Nikolaj; Meyer, Gerhard; Gross, Leo; Tkatchenko, Alexandre

in The Journal of Physical Chemistry Letters (2016), 7(6), 1022-1027

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See detailCommunication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework
Liu, Xiaofei; Hermann, Jan; Tkatchenko, Alexandre

in The Journal of Chemical Physics (2016), 145(24), 241101

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See detailThermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Maurer, Reinhard J.; Liu, Wei; Poltaskyi, Igor; Stecher, Thomas; Oberhofer, Harald; Reuter, Karsten; Tkatchenko, Alexandre

in Physical Review Letters (2016), 116

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See detailModeling quantum nuclei with perturbed path integral molecular dynamics
Poltavsky, Igor; Tkatchenko, Alexandre

in Chemical Science (2016), 7(2), 1368-1372

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See detailReport on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.

in Acta Crystallographica Section B (2016), 72(4), 439--459

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See detailMaterials perspective on Casimir and van der Waals interactions
Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, Alexandre; Rodriguez-Lopez, P.; Rodriguez, A. W.; Podgornik, R.

in Reviews of Modern Physics (2016), 88

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2015

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See detailSteps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces
Camarillo-Cisneros, Javier; Liu, Wei; Tkatchenko, Alexandre

in Physical Review Letters (2015), 115(8),

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See detailElectronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
Ferri, Nicola; DiStasio, Robert A. Jr; Ambrosetti, Alberto; Car, Roberto; Tkatchenko, Alexandre

in PHYSICAL REVIEW LETTERS (2015), 114(17),

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See detailMachine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space
Hansen, K.; Biegler, F.; Ramakrishnan, R.; Pronobis, W.; Von Lilienfeld, O. A.; Müller, K.-R.; Tkatchenko, Alexandre

in Journal of Physical Chemistry Letters (2015), 6(12), 2326-2331

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See detailQuantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals
Liu, Wei; Maass, Friedrich; Willenbockel, Martin; Christopher, Bronner; Schulze, Michael; Soubatch, Serguei; Tautz, F. Stefan; Tegeder, Petra; Tkatchenko, Alexandre

in PHYSICAL REVIEW LETTERS (2015), 115(3),

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See detailMany-body dispersion effects in the binding of adsorbates on metal surfaces
Maurer, Reinhard J.; Ruiz, Victor G.; Tkatchenko, Alexandre

in JOURNAL OF CHEMICAL PHYSICS (2015), 143(10),

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See detailvan der Waals dispersion interactions in molecular materials: beyond pairwise additivity
Reilly, Anthony M.; Tkatchenko, Alexandre

in Chemical Science (2015), 6(6), 3289-3301

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See detailCurrent Understanding of Van der Waals Effects in Realistic Materials
Tkatchenko, Alexandre

in ADVANCED FUNCTIONAL MATERIALS (2015), 25(13, SI), 2054-2061

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2014

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See detailHard numbers for large molecules: Toward exact energetics for supramolecular systems
Ambrosetti, A.; Alfè, D.; Distasio, R. A.; Tkatchenko, Alexandre

in Journal of Physical Chemistry Letters (2014), 5(5), 849-855

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See detailLong-range correlation energy calculated from coupled atomic response functions
Ambrosetti, Alberto; Reilly, Anthony M.; DiStasio, Robert A. Jr; Tkatchenko, Alexandre

in JOURNAL OF CHEMICAL PHYSICS (2014), 140(18),

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See detailMany-body van der Waals interactions in molecules and condensed matter
Distasio, R. A.; Gobre, V. V.; Tkatchenko, Alexandre

in Journal of Physics Condensed Matter (2014), 26(21),

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See detailInteraction of Isophorone with Pd(111): A Combination of Infrared Reflection-Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies
Dostert, Karl-Heinz; O'Brien, Casey P.; Riedel, Wiebke; Aditya, Savara; Liu, Wei; Oehzelt, Martin; Tkatchenko, Alexandre; Schauermann, Swetlana

in JOURNAL OF PHYSICAL CHEMISTRY C (2014), 118(48), 27833-27842

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See detailUnderstanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond
Kronik, Leeor; Tkatchenko, Alexandre

in ACCOUNTS OF CHEMICAL RESEARCH (2014), 47(11, SI), 3208-3216

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See detailModeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias

in ACCOUNTS OF CHEMICAL RESEARCH (2014), 47(11, SI), 3369-3377

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See detailSize effects in the interface level alignment of dye-sensitized TiO 2 clusters
Marom, N.; Körzdörfer, T.; Ren, X.; Tkatchenko, Alexandre; Chelikowsky, J. R.

in Journal of Physical Chemistry Letters (2014), 5(14), 2395-2401

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See detailRole of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
Reilly, Anthony M.; Tkatchenko, Alexandre

in PHYSICAL REVIEW LETTERS (2014), 113(5),

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See detailvan der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold
Rodriguez-Reyes, Juan Carlos F.; Siler, Cassandra G. F.; Liu, Wei; Tkatchenko, Alexandre; Friend, Cynthia M.; Madix, Robert J.

in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014), 136(38), 13333-13340

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See detailHigh-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons
Schatschneider, Bohdan; Monaco, Stephen; Liang, Jian-Jie; Tkatchenko, Alexandre

in JOURNAL OF PHYSICAL CHEMISTRY C (2014), 118(34), 19964-19974

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See detailInsight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
Tkatchenko, Alexandre; Carrasco, Javier; Liu, Wei; Michaelides, Angelos

in Journal of Chemical Physics (2014), 140(8),

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See detailNon-additivity of molecule-surface van der Waals potentials from force measurements
Wagner, Christian; Fournier, Norman; Ruiz, Victor G.; Li, Chen; Muellen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F. Stefan

in NATURE COMMUNICATIONS (2014), 5

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2013

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See detailPair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional
Agrawal, Piyush; Tkatchenko, Alexandre; Kronik, Leeor

in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(8), 3473-3478

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See detailExploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)
Buerker, C.; Ferri, N.; Tkatchenko, Alexandre; Gerlach, A.; Niederhausen, J.; Hosokai, T.; Duhm, S.; Zegenhagen, J.; Koch, N.; Schreiber, F.

in PHYSICAL REVIEW B (2013), 87(16),

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See detailNoncovalent Interactions of DNA Bases with Naphthalene and Graphene
Cho, Yeonchoo; Min, Seung Kyu; Yun, Jeonghun; Kim, Woo Youn; Tkatchenko, Alexandre; Kim, Kwang S.

in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(4), 2090-2096

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See detailUnderstanding Structure and Bonding of Multilayered Metal-Organic Nanostructures
Egger, David A.; Ruiz, Victor G.; Said, Wissam A.; Bucko, Tomas; Tkatchenko, Alexandre; Zojer, Egbert

in JOURNAL OF PHYSICAL CHEMISTRY C (2013), 117(6), 3055-3061

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See detailScaling laws for van der Waals interactions in nanostructured materials
Gobre, Vivekanand V.; Tkatchenko, Alexandre

in NATURE COMMUNICATIONS (2013), 4

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See detailAssessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
Hansen, Katja; Montavon, Gregoire; Biegler, Franziska; Siamac, Fazli; Rupp, Matthias; Scheffler, Matthias; von Lilienfeld, O. Anatole; Tkatchenko, Alexandre; Mueller, Klaus-Robert

in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(8), 3404-3419

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See detailMolecular switches from benzene derivatives adsorbed on metal surfaces
Liu, W.; Filimonov, S. N.; Carrasco, J.; Tkatchenko, Alexandre

in Nature Communications (2013), 4

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See detailStructure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response
Liu, Wei; Ruiz, Victor G.; Zhang, Guo-Xu; Santra, Biswajit; Ren, Xinguo; Scheffler, Matthias; Tkatchenko, Alexandre

in NEW JOURNAL OF PHYSICS (2013), 15

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See detailMany-Body Dispersion Interactions in Molecular Crystal Polymorphism
Marom, Noa; DiStasio, Jr; Atalla, Viktor; Levchenko, Sergey; Reilly, Anthony M.; Chelikowsky, James R.; Leiserowitz, Leslie; Tkatchenko, Alexandre

in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013), 52(26), 6629-6632

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See detailQuantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
Mercurio, G.; Maurer, R. J.; Liu, W.; Hagen, S.; Leyssner, F.; Tegeder, P.; Meyer, J.; Tkatchenko, Alexandre; Soubatch, S.; Reuter, K.; Tautz, F. S.

in Physical Review B - Condensed Matter and Materials Physics (2013), 88(3),

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See detailMachine learning of molecular electronic properties in chemical compound space
Montavon, Gregoire; Rupp, Matthias; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Mueller, Klaus-Robert; von Lilienfeld, O. Anatole

in NEW JOURNAL OF PHYSICS (2013), 15

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See detailSeamless and Accurate Modeling of Organic Molecular Materials
Reilly, Anthony M.; Tkatchenko, Alexandre

in Journal of Physical Chemistry Letters (2013), 4(6), 1028-1033

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See detailRole of methyl-induced polarization in ion binding
Rossi, Mariana; Tkatchenko, Alexandre; Rempe, Susan B.; Sameer, Varma

in Proceedings of the National Academy of Sciences of the United States of America (2013), 110(32), 12978-12983

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See detailOn the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
Santra, Biswajit; Klimes, Jiri; Tkatchenko, Alexandre; Dario, Alfe; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

in JOURNAL OF CHEMICAL PHYSICS (2013), 139(15),

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See detailElectrodynamic response and stability of molecular crystals
Schatschneider, Bohdan; Liang, Jian-Jie; Reilly, Anthony M.; Marom, Noa; Zhang, Guo-Xu; Tkatchenko, Alexandre

in PHYSICAL REVIEW B (2013), 87(6),

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See detailUnderstanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes
Schatschneider, Bohdan; Monaco, Stephen; Tkatchenko, Alexandre; Liang, Jian-Jie

in JOURNAL OF PHYSICAL CHEMISTRY A (2013), 117(34), 8323-8331

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See detailAdsorption Geometry Determination of Single Molecules by Atomic Force Microscopy
Schuler, Bruno; Liu, Wei; Tkatchenko, Alexandre; Moll, Nikolaj; Meyer, Gerhard; Mistry, Anish; Fox, David; Gross, Leo

in PHYSICAL REVIEW LETTERS (2013), 111(10),

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See detailInteratomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
Tkatchenko, Alexandre; Ambrosetti, Alberto; DiStasio, Jr

in JOURNAL OF CHEMICAL PHYSICS (2013), 138(7),

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2012

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See detailCollective many-body van der Waals interactions in molecular systems
DiStasio Jr., R. A.; Von Lilienfeld, O. A.; Tkatchenko, Alexandre

in Proceedings of the National Academy of Sciences of the United States of America (2012), 109(37), 14791-14795

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See detailBenzene adsorbed on Si(001): The role of electron correlation and finite temperature
Kim, Hyun-Jung; Tkatchenko, Alexandre; Cho, Jun-Hyung; Scheffler, Matthias

in PHYSICAL REVIEW B (2012), 85(4),

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See detailBenzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
Liu, Wei; Carrasco, Javier; Santra, Biswajit; Angelos, Michaelides; Scheffler, Matthias; Tkatchenko, Alexandre

in PHYSICAL REVIEW B (2012), 86(24),

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See detailToward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)
Liu, Wei; Savara, Aditya; Ren, Xinguo; Ludwig, Wiebke; Dostert, Karl-Heinz; Schauermann, Swetlana; Tkatchenko, Alexandre; Freund, Hans-Joachim; Scheffler, Matthias

in Journal of Physical Chemistry Letters (2012), 3(5), 582-586

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See detailResolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Ren, Xinguo; Rinke, Patrick; Blum, Volker; Wieferink, Juergen; Tkatchenko, Alexandre; Sanfilippo, Andrea; Reuter, Karsten; Scheffler, Matthias

in NEW JOURNAL OF PHYSICS (2012), 14

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See detailDensity-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
Ruiz, Victor G.; Liu, Wei; Zojer, Egbert; Scheffler, Matthias; Tkatchenko, Alexandre

in PHYSICAL REVIEW LETTERS (2012), 108(14),

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See detailReply to Comment on Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M.; Tkatchenko, Alexandre; Müller, K.-R.; Von Lilienfeld, O. A.

in Physical Review Letters (2012), 109(5),

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See detailFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, Matthias; Tkatchenko, Alexandre; Mueller, Klaus-Robert; von Lilienfeld, O. Anatole

in PHYSICAL REVIEW LETTERS (2012), 108(5),

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See detailPhase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics
Schatschneider, Bohdan; Liang, Jian-Jie; Jezowski, Sebastian; Tkatchenko, Alexandre

in CRYSTENGCOMM (2012), 14(14), 4656-4663

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See detailFirst-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects
Tkatchenko, Alexandre; Alfe, Dario; Kim, Kwang S.

in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012), 8(11), 4317-4322

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See detailAccurate and Efficient Method for Many-Body van der Waals Interactions
Tkatchenko, Alexandre; DiStasio, Jr; Car, Roberto; Scheffler, Matthias

in PHYSICAL REVIEW LETTERS (2012), 108(23),

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2011

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See detailStructure and formation of synthetic hemozoin: Insights from first-principles calculations
Marom, N.; Tkatchenko, Alexandre; Kapishnikov, S.; Kronik, L.; Leiserowitz, L.

in Crystal Growth and Design (2011), 11(8), 3332-3341

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See detailElectronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory
Marom, Noa; Moussa, Jonathan E.; Ren, Xinguo; Tkatchenko, Alexandre; Chelikowsky, James R.

in Physical Review. B: Condensed Matter and Materials Physics (2011), 84(24),

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See detailDispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Marom, Noa; Tkatchenko, Alexandre; Rossi, Mariana; V., Gobre Vivekanand; Hod, Oded; Scheffler, Matthias; Kronik, Leeor

in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011), 7(12), 3944-3951

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See detailBeyond the random-phase approximation for the electron correlation energy: The importance of single excitations
Ren, X.; Tkatchenko, Alexandre; Rinke, P.; Scheffler, M.

in Physical Review Letters (2011), 106(15),

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See detailHydrogen bonds and van der Waals forces in ice at ambient and high pressures
Santra, B.; Klimeš, J.; Alfè, D.; Tkatchenko, Alexandre; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.

in Physical Review Letters (2011), 107(18),

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See detailUnraveling the stability of polypeptide helices: Critical role of van der Waals interactions
Tkatchenko, Alexandre; Rossi, M.; Blum, V.; Ireta, J.; Scheffler, M.

in Physical Review Letters (2011), 106(11),

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See detailVan der Waals interactions in ionic and semiconductor solids
Zhang, G.-X.; Tkatchenko, Alexandre; Paier, J.; Appel, H.; Scheffler, M.

in Physical Review Letters (2011), 107(24),

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2010

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See detailTwo- and three-body interatomic dispersion energy contributions to binding in molecules and solids
Anatole Von Lilienfeld, O.; Tkatchenko, Alexandre

in Journal of Chemical Physics (2010), 132(23),

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See detailStacking and registry effects in layered materials: The case of hexagonal boron nitride
Marom, N.; Bernstein, J.; Garel, J.; Tkatchenko, Alexandre; Joselevich, E.; Kronik, L.; Hod, O.

in Physical Review Letters (2010), 105(4),

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See detailDescribing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers
Marom, N.; Tkatchenko, Alexandre; Scheffler, M.; Kronik, L.

in Journal of Chemical Theory and Computation (2010), 6(1), 81-90

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See detailVan der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
Tkatchenko, Alexandre; Romaner, Lorenz; Hofmann, Oliver T.; Zojer, Egbert; Ambrosch-Draxl, Claudia; Scheffler, Matthias

in MRS BULLETIN (2010), 35(6), 435-442

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2009

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See detailDispersion-corrected Moller-Plesset second-order perturbation theory
Tkatchenko, Alexandre; Distasio, Robert A. Jr.; Head-Gordon, Martin; Scheffler, Matthias

in Journal of Chemical Physics (2009), 131

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See detailAccurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
Tkatchenko, Alexandre; Scheffler, M.

in Physical Review Letters (2009), 102(7),

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2008

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See detailOn 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
Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, Alexandre; Filippi, C.; Scheffler, M.

in Journal of Chemical Physics (2008), 129(19),

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See detailPopular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
Tkatchenko, Alexandre; Von Lilienfeld, O. A.

in Physical Review B - Condensed Matter and Materials Physics (2008), 78(4),

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2007

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See detailComprehensive study of the potential energy surface minima of a monolayer on (111) surface
Tkatchenko, Alexandre

in Physical Review B - Condensed Matter and Materials Physics (2007), 75(8),

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See detailCommensurate monolayers on surfaces: Geometry and ground states
Tkatchenko, Alexandre

in Physical Review B - Condensed Matter and Materials Physics (2007), 75(23),

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2006

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See detailAnalytic theory of hexagonal monolayer interacting with hexagonal substrate
Tkatchenko, Alexandre

in PHYSICAL REVIEW B (2006), 74(3),

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See detailRole of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations
Tkatchenko, Alexandre

in Physical Review B - Condensed Matter and Materials Physics (2006), 74(23),

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See detailClassification of hexagonal adlayer arrangements by means of collective geometrical properties
Tkatchenko, Alexandre; Batina, N.

in Journal of Chemical Physics (2006), 125(16),

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See detailPotential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111)
Tkatchenko, Alexandre; Batina, Nikola; Galvan, Marcelo

in PHYSICAL REVIEW LETTERS (2006), 97(3),

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See detailAdsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
Tkatchenko, Alexandre; von Lilienfeld, O. Anatole

in PHYSICAL REVIEW B (2006), 73(15),

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2005

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See detailDetailed characterization of (3X3) iodine adlayer on Pt(111) by unequal-sphere packing model
Tkatchenko, Alexandre; Batina, Nikola

in JOURNAL OF CHEMICAL PHYSICS (2005), 122(9),

See detailUnequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111)
Tkatchenko, Alexandre; Batina, Nikola

in JOURNAL OF PHYSICAL CHEMISTRY B (2005), 109(46), 21710-21715

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2004

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See detailUnequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system
Tkatchenko, Alexandre; Batina, Nikola

in Physical Review. B: Condensed Matter and Materials Physics (2004), 70(19), 1-8

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