Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
2012
Journal Article
Ruiz, Victor G., Wei Liu, , Matthias Scheffler and Alexandre Tkatchenko: Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems.
Journal Article
, Alexandre Tkatchenko, and : Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning.
Journal Article
, Alexandre Tkatchenko, and : Reply to Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning".
Journal Article
, , and Alexandre Tkatchenko: Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics.
Journal Article
Tkatchenko, Alexandre, and : First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects.
Journal Article
Tkatchenko, Alexandre, , and Matthias Scheffler: Accurate and Efficient Method for Many-Body van der Waals Interactions.
2011
Journal Article
, , Xinguo Ren, Alexandre Tkatchenko and : Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory.
Journal Article
, Alexandre Tkatchenko, , and : Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations.
Journal Article
, Alexandre Tkatchenko, Mariana Rossi, Vivekanand Gobre, , Matthias Scheffler and : Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.
Journal Article
Ren, Xinguo, Alexandre Tkatchenko, Patrick Rinke and Matthias Scheffler: Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations.
Journal Article
Santra, Biswajit, , , Alexandre Tkatchenko, , , and Matthias Scheffler: Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures.
Journal Article
Tkatchenko, Alexandre, Mariana Rossi, Volker Blum, and Matthias Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions.
Journal Article
Zhang, Guo-Xu, Alexandre Tkatchenko, Joachim Paier, Heiko Appel and Matthias Scheffler: Van der Waals Interactions in Ionic and Semiconductor Solids.
2010
Journal Article
, , , Alexandre Tkatchenko, , and : Stacking and registry effects in layered materials: The case of hexagonal boron nitride.
Journal Article
, Alexandre Tkatchenko, Matthias Scheffler and : Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers.
Journal Article
Tkatchenko, Alexandre, , , , and Matthias Scheffler: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces.
Journal Article
and Alexandre Tkatchenko: Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids.
2009
Journal Article
Tkatchenko, Alexandre, , and Matthias Scheffler: Dispersion-corrected Møller-Plesset second-order perturbation theory.
Journal Article
Tkatchenko, Alexandre and Matthias Scheffler: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data.
2008
Journal Article
Santra, Biswajit, Angelos Michaelides, Martin Fuchs, Alexandre Tkatchenko, and Matthias Scheffler: 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.