| 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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