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Prof. Dr. Alexandre Tkatchenko
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| Faculté ou Centre | Faculté des Sciences, des Technologies et de Médecine | ||||
| Department | Département Physique et sciences des matériaux | ||||
| Adresse postale |
Campus Limpertsberg, Université du Luxembourg 162 A, avenue de la Faïencerie L-1511 Luxembourg |
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| Bureau sur le campus | BRB 2.14 | ||||
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| Téléphone | (+352) 46 66 44 5138 | ||||
| Fax | (+352) 46 66 44 35138 | ||||
Alexandre Tkatchenko is a Professor and Head of the Theoretical Chemical Physics group at the University of Luxembourg.
He obtained his bachelor degree in Computer Science and a PhD in Physical Chemistry at the Universidad Autonoma Metropolitana in Mexico City. In 2008−2010, he was an Alexander von Humboldt Fellow at the Fritz Haber Institute of the Max Planck Society in Berlin. Between 2011 and 2016, he led an independent research group at the same institute.
Tkatchenko has given more than 200 invited talks, seminars and colloquia worldwide, published more than 130 articles in peer-reviewed academic journals (h-index=50), and serves on the editorial boards of Physical Review Letters and Science Advances (an open-access journal in the Science family).
He received a number of awards, including the Gerhard Ertl Young Investigator Award of the German Physical Society, and two flagship grants from the European Research Council: a Starting Grant in 2011 and a Consolidator Grant in 2017. His group pushes the boundaries of quantum mechanics, statistical mechanics, and machine learning to develop efficient methods to enable accurate modeling and new insights into complex materials.
Last updated on: vendredi 27 mars 2020
Last updated on: 30 jan 2019
2022
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks; ; ;
in Journal of Physical Chemistry Letters (2022)
2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning; ; ;
in Journal of Chemical Physics (2021)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package; ; ;
in Journal of Chemical Physics (2021)
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules; ; ; ; ;
in Scientific Data (2021), 8(43),
Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning; ; ; ;
in Journal of Physical Chemistry Letters (2021)
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature; ; ; ;
in Nature Communications (2021)
Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor; ; ; ; ;
in Wiley (2021)
Machine Learning Force Fields: Recent Advances and Remaining Challenges;
in Journal of Physical Chemistry Letters (2021)
Predictive QM/MM Modeling of Modulations in Protein–Protein Binding by Lysine Methylation; ; ; ;
in Journal of Molecular Biology (2021)
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials; ; ; ;
in Nature Communications (2021), 12(1), 137
Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms; ;
in Journal of Physical Chemistry Letters (2021)
Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers; ; ;
in Physical Review Research (2021)
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules; ; ;
in Journal of Chemical Physics (2021)
Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide; ; ; ; ; ; ;
in Journal of Chemical Theory and Computation (2021)
Interactions between large molecules pose a puzzle for reference quantum mechanical methods; ; ; ; ; ;
in Nature Communications (2021)
2020
Nonlocal electronic correlations in the cohesive properties of high-pressure hydrogen solids; ; ; ; ;
in Journal of Physical Chemistry Letters (2020)
From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates; ; ; ; ;
in Nature Communications (2020)
van der Waals interactions in material modelling;
in Handbook of Materials Modeling: Methods: Theory and Modeling (2020)
Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals;
in Physical Review Letters (2020)
Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals;
in Physical Review Letters (2020)
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Journal of Chemical Physics (2020), 152(12), 124101
Exploring chemical compound space with quantum-based machine learning; ;
in Nature Reviews. Chemistry (2020)
Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI); ; ; ;
in Journal of Chemical Theory and Computation (2020)
Predictive QM/MM modeling of modulations in protein-protein binding by lysine methylation; ; ; ;
in Journal of Molecular Biology (2020)
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields; ; ; ;
in Journal of Chemical Physics (2020)
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks; ;
in Journal of Physical Chemistry Letters (2020), 11(16), 68356843
Fluctuational electrodynamics in atomic and macroscopic systems: van derWaals interactions and radiative heat transfer; ; ;
in Physical Review. B, Condensed Matter and Materials Physics (2020)
Improved description of ligand polarization enhances transferability of ion–ligand interactions; ; ; ;
in Journal of Chemical Physics (2020)
2019
Understanding non-covalent interactions in larger molecular complexes from first principles;
in Journal of Chemical Physics (2019), 150
sGDML: Constructing accurate and data efficient molecular force fields using machine learning; ; ; ;
in Computer Physics Communications (2019), 240
Reliable and practical computational description of molecular crystal polymorphs; ; ; ; ;
in Science Advances (2019), 5
Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects; ; ; ; ;
in Journal of Physical Chemistry Letters (2019), 10
Advances in Density-Functional Calculations for Materials Modeling; ; ; ; ; ; ;
in Annual Review of Materials Research (2019), 49
Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine; ; ; ; ; ;
in Communications Chemistry (2019), 2
Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects; ; ; ; ; ;
in Journal of Chemical Theory and Computation (2019)
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces; ; ; ;
in Journal of Chemical Physics (2019), 150
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions; ; ; ;
in Nature Communications (2019), 10(1), 5024
SchNetPack: A Deep Learning Toolbox For Atomistic Systems; ; ; ; ;
in Journal of Chemical Theory and Computation (2019), 15
Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions;
in Science Advances (2019), 5(12), 0024
Theory and practice of modeling van der Waals interactions in electronic-structure calculations; ;
in Chemical Society Reviews (2019), 48
Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions;
in Science Advances (2019)
Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature; ; ; ;
in Science Advances (2019), 5(1), 0456
Quantitative imaging of electric surface potentials with single-atom sensitivity; ; ; ; ; ; ; ; ; ;
in Nature Materials (2019), 18
Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields; ; ; ;
in Journal of Chemical Theory and Computation (2019), 154
2018
Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles; ; ; ; ; ;
in Beilstein Journal of Organic Chemistry (2018), 14
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning; ; ;
in Journal of Chemical Physics (2018), 148
Towards exact molecular dynamics simulations with machine-learned force fields; ; ;
in Nature Communications (2018), 9
Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius; ; ;
in Physical Review Letters (2018), 121
van der Waals Interactions in Material Modelling;
in Handbook of Materials Modeling: Methods: Theory and Modeling (2018)
Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions;
in Journal of Chemical Theory and Computation (2018), 14
First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach;
in Faraday Discussions (2018), 211
Stability of functionalized platform molecules on Au(111); ; ; ; ; ;
in Journal of Chemical Physics (2018), 149
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations; ; ; ; ; ; ; ; ; ;
in Computer Physics Communications (2018)
Tailoring van der Waals dispersion interactions with external electric charges;
in Nature Communications (2018), 9
Modeling Nonreactive Molecule−Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111); ;
in Journal of Physical Chemistry Letters (2018), 9
Binding energies of benzene on coinage metal surfaces: Equal stability on different metals; ; ; ;
in Journal of Chemical Physics (2018), 148
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional; ; ; ; ;
in Journal of Chemical Theory and Computation (2018), 14
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding; ; ;
in Journal of Physical Chemistry Letters (2018), 9
Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces; ; ; ; ; ; ; ; ; ;
in Journal of Physical Chemistry. C, Nanomaterials and interfaces (2018), 122(33), 10
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials; ;
in Journal of Chemical Physics (2018), 148(10), 102325
Quantum tunneling of thermal protons through pristine graphene; ; ;
in Journal of Chemical Physics (2018), 148(20), 204707
Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning; ; ;
in European Physical Journal B -- Condensed Matter (2018), 91
Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules; ;
in Journal of Chemical Theory and Computation (2018), 14
Uniaxial negative thermal expansion and metallophilicity in Cu3[Co(CN)6]; ; ; ; ; ; ;
in Journal of Solid State Chemistry (2018), 258
SchNet – A deep learning architecture for molecules and materials; ; ; ;
in Journal of Chemical Physics (2018), 148
Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales; ; ;
in Physical Review Letters (2018), 121
Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111); ; ; ;
in Journal of the American Chemical Society (2018), 140(4), 1401-1408
Fast and accurate quantum Monte Carlo for molecular crystals; ; ; ; ;
in Proceedings of the National Academy of Sciences of the United States of America (2018), 115
Performance of various density-functional approximations for cohesive properties of 64 bulk solids; ; ;
in New Journal of Physics (2018), 20
2017
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy; ; ; ; ; ; ; ; ; ;
in Journal of Chemical Physics (2017), 147
Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction; ;
in Physical Review. B : Condensed Matter (2017), 95(1), 235417
First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis; ; ; ;
in Journal of Physical Chemistry. C, Nanomaterials and interfaces (2017), 121
Machine learning of accurate energy-conserving molecular force fields; ; ; ; ;
in Science Advances (2017), 3
Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions; ;
in Physical Review Materials (2017), 1(1), 026003
Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces; ;
in The Journal of Physical Chemistry Letters (2017), 8
Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal; ; ; ; ;
in Physical Review Letters (2017), 119
Nanoscale $\uppi$\textendash$\uppi$ stacked molecules are bound by collective charge fluctuations; ;
in Nature Communications (2017), 8
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications; ;
in Chemical Reviews (2017), 117
Tuning the work function of stepped metal surfaces by adsorption of organic molecules; ; ; ; ;
in Journal of Physics : Condensed Matter (2017), 29
Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts; ; ; ; ; ; ;
in Science Advances (2017), 3
Long-Range Repulsion Between Spatially Confined van der Waals Dimers;
in Physical Review Letters (2017), 118
Quantum-chemical insights from deep tensor neural networks; ; ; ;
in Nature Communications (2017), 8
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions; ; ; ; ;
in 31st Conference on Neural Information Processing Systems (NIPS 2017), Long Beach, CA, USA (2017, December)
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs; ; ; ; ; ; ; ; ; ; ; ; ;
in Chemical Science (2017)
Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions; ; ;
in Physical Review Letters (2017), 118(1), 266802
Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors; ; ; ;
in Physical Review. B : Solid State (2017), 96
2016
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale; ; ;
in Science (2016), 351(6278), 1171-1176
Tuning Intermolecular Interactions with Nanostructured Environments; ; ;
in Chemistry of Materials (2016), ASAP
Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies; ; ; ; ; ; ;
in Surface Science (2016), 650
Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal; ;
in The Journal of Physical Chemistry A (2016), 120(24), 4223-4230
First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure; ;
in Wiley Interdisciplinary Reviews: Computational Molecular Science (2016)
Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold; ; ; ; ; ; ; ;
in Journal of the American Chemical Society (2016), 138(46), 15243-15250
Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface; ; ; ; ; ;
in The Journal of Physical Chemistry Letters (2016), 7(6), 1022-1027
Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework; ;
in Journal of Chemical Physics (2016), 145(24), 241101
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111); ; ; ; ; ;
in Physical Review Letters (2016), 116
Modeling quantum nuclei with perturbed path integral molecular dynamics;
in Chemical Science (2016), 7(2), 1368-1372
Report on the sixth blind test of organic crystal structure prediction methods; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Acta Crystallographica Section B (2016), 72(4), 439--459
Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces; ;
in PHYSICAL REVIEW B (2016), 93(3),
Materials perspective on Casimir and van der Waals interactions; ; ; ; ;
in Reviews of Modern Physics (2016), 88
2015
Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces; ;
in Physical Review Letters (2015), 115(8),
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional; ; ; ;
in PHYSICAL REVIEW LETTERS (2015), 114(17),
Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints;
in PHYSICAL REVIEW LETTERS (2015), 114(9),
Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space; ; ; ; ; ;
in Journal of Physical Chemistry Letters (2015), 6(12), 2326-2331
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals; ; ; ; ; ; ; ;
in PHYSICAL REVIEW LETTERS (2015), 115(3),
Many-body dispersion effects in the binding of adsorbates on metal surfaces; ;
in JOURNAL OF CHEMICAL PHYSICS (2015), 143(10),
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity;
in Chemical Science (2015), 6(6), 3289-3301
Current Understanding of Van der Waals Effects in Realistic Materialsin ADVANCED FUNCTIONAL MATERIALS (2015), 25(13, SI), 2054-2061
2014
Hard numbers for large molecules: Toward exact energetics for supramolecular systems; ; ;
in Journal of Physical Chemistry Letters (2014), 5(5), 849-855
Long-range correlation energy calculated from coupled atomic response functions; ; ;
in JOURNAL OF CHEMICAL PHYSICS (2014), 140(18),
Many-body van der Waals interactions in molecules and condensed matter; ;
in Journal of Physics: Condensed Matter (2014), 26(21),
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; ; ; ; ; ; ;
in Journal of Physical Chemistry. C, Nanomaterials and interfaces (2014), 118(48), 27833-27842
Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond;
in ACCOUNTS OF CHEMICAL RESEARCH (2014), 47(11, SI), 3208-3216
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces; ;
in ACCOUNTS OF CHEMICAL RESEARCH (2014), 47(11, SI), 3369-3377
Size effects in the interface level alignment of dye-sensitized TiO 2 clusters; ; ; ;
in Journal of Physical Chemistry Letters (2014), 5(14), 2395-2401
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal;
in PHYSICAL REVIEW LETTERS (2014), 113(5),
van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold; ; ; ; ;
in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014), 136(38), 13333-13340
High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons; ; ;
in Journal of Physical Chemistry. C, Nanomaterials and interfaces (2014), 118(34), 19964-19974
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces; ; ;
in Journal of Chemical Physics (2014), 140(8),
Non-additivity of molecule-surface van der Waals potentials from force measurements; ; ; ; ; ; ; ;
in NATURE COMMUNICATIONS (2014), 5
2013
Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional; ;
in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(8), 3473-3478
Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111); ; ; ; ; ; ; ; ;
in PHYSICAL REVIEW B (2013), 87(16),
Noncovalent Interactions of DNA Bases with Naphthalene and Graphene; ; ; ; ;
in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(4), 2090-2096
Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures; ; ; ; ;
in Journal of Physical Chemistry. C, Nanomaterials and interfaces (2013), 117(6), 3055-3061
Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors;
in Physical Review Letters (2013), 111(4),
Scaling laws for van der Waals interactions in nanostructured materials;
in NATURE COMMUNICATIONS (2013), 4
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies; ; ; ; ; ; ; ;
in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(8), 3404-3419
Molecular switches from benzene derivatives adsorbed on metal surfaces; ; ;
in Nature Communications (2013), 4
Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response; ; ; ; ; ;
in NEW JOURNAL OF PHYSICS (2013), 15
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism; ; ; ; ; ; ;
in Angewandte Chemie International Edition (2013), 52(26), 6629-6632
Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111); ; ; ; ; ; ; ; ; ;
in Physical Review B - Condensed Matter and Materials Physics (2013), 88(3),
Machine learning of molecular electronic properties in chemical compound space; ; ; ; ; ; ;
in NEW JOURNAL OF PHYSICS (2013), 15
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals;
in Journal of Chemical Physics (2013), 139(2),
Seamless and Accurate Modeling of Organic Molecular Materials;
in Journal of Physical Chemistry Letters (2013), 4(6), 1028-1033
Role of methyl-induced polarization in ion binding; ; ;
in Proceedings of the National Academy of Sciences of the United States of America (2013), 110(32), 12978-12983
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures; ; ; ; ; ; ;
in JOURNAL OF CHEMICAL PHYSICS (2013), 139(15),
Electrodynamic response and stability of molecular crystals; ; ; ; ;
in PHYSICAL REVIEW B (2013), 87(6),
Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes; ; ;
in Journal of Physical Chemistry. A (2013), 117(34), 8323-8331
Adsorption Geometry Determination of Single Molecules by Atomic Force Microscopy; ; ; ; ; ; ;
in PHYSICAL REVIEW LETTERS (2013), 111(10),
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem; ;
in JOURNAL OF CHEMICAL PHYSICS (2013), 138(7),
2012
Collective many-body van der Waals interactions in molecular systems; ;
in Proceedings of the National Academy of Sciences of the United States of America (2012), 109(37), 14791-14795
Benzene adsorbed on Si(001): The role of electron correlation and finite temperature; ; ;
in PHYSICAL REVIEW B (2012), 85(4),
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding; ; ; ; ;
in PHYSICAL REVIEW B (2012), 86(24),
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111); ; ; ; ; ; ; ;
in Journal of Physical Chemistry Letters (2012), 3(5), 582-586
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions; ; ; ; ; ; ;
in NEW JOURNAL OF PHYSICS (2012), 14
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems; ; ; ;
in PHYSICAL REVIEW LETTERS (2012), 108(14),
Reply to Comment on Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning; ; ;
in Physical Review Letters (2012), 109(5),
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning; ; ;
in PHYSICAL REVIEW LETTERS (2012), 108(5),
Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics; ; ;
in CRYSTENGCOMM (2012), 14(14), 4656-4663
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects; ;
in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012), 8(11), 4317-4322
Accurate and Efficient Method for Many-Body van der Waals Interactions; ; ;
in PHYSICAL REVIEW LETTERS (2012), 108(23),
2011
Structure and formation of synthetic hemozoin: Insights from first-principles calculations; ; ; ;
in Crystal Growth and Design (2011), 11(8), 3332-3341
Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory; ; ; ;
in Physical Review. B: Condensed Matter and Materials Physics (2011), 84(24),
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals; ; ; ; ; ;
in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011), 7(12), 3944-3951
Beyond the random-phase approximation for the electron correlation energy: The importance of single excitations; ; ;
in Physical Review Letters (2011), 106(15),
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures; ; ; ; ; ; ;
in Physical Review Letters (2011), 107(18),
Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions; ; ; ;
in Physical Review Letters (2011), 106(11),
Van der Waals interactions in ionic and semiconductor solids; ; ; ;
in Physical Review Letters (2011), 107(24),
2010
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids;
in Journal of Chemical Physics (2010), 132(23),
Stacking and registry effects in layered materials: The case of hexagonal boron nitride; ; ; ; ; ;
in Physical Review Letters (2010), 105(4),
Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers; ; ;
in Journal of Chemical Theory and Computation (2010), 6(1), 81-90
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces; ; ; ; ;
in MRS BULLETIN (2010), 35(6), 435-442
2009
Dispersion-corrected Moller-Plesset second-order perturbation theory; ; ;
in Journal of Chemical Physics (2009), 131
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data;
in Physical Review Letters (2009), 102(7),
2008
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. the water hexamer and van der Waals interactions; ; ; ; ;
in Journal of Chemical Physics (2008), 129(19),
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems;
in Physical Review B - Condensed Matter and Materials Physics (2008), 78(4),
2007
Comprehensive study of the potential energy surface minima of a monolayer on (111) surfacein Physical Review B - Condensed Matter and Materials Physics (2007), 75(8),
Commensurate monolayers on surfaces: Geometry and ground statesin Physical Review B - Condensed Matter and Materials Physics (2007), 75(23),
2006
Analytic theory of hexagonal monolayer interacting with hexagonal substratein PHYSICAL REVIEW B (2006), 74(3),
Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulationsin Physical Review B - Condensed Matter and Materials Physics (2006), 74(23),
Classification of hexagonal adlayer arrangements by means of collective geometrical properties;
in Journal of Chemical Physics (2006), 125(16),
Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111); ;
in PHYSICAL REVIEW LETTERS (2006), 97(3),
Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory;
in PHYSICAL REVIEW B (2006), 73(15),
2005
Detailed characterization of (3X3) iodine adlayer on Pt(111) by unequal-sphere packing model;
in JOURNAL OF CHEMICAL PHYSICS (2005), 122(9),
Unequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111);
in JOURNAL OF PHYSICAL CHEMISTRY B (2005), 109(46), 21710-21715
2004
Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system;
in Physical Review. B: Condensed Matter and Materials Physics (2004), 70(19), 1-8
