Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
2012
Journal Article
Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics. Crystengcomm (14), pp. 4656 - 4663 (2012)
Journal Article
14 (5), 053020 (2012)
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
Journal Article
108 (14), 146103 (2012)
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Physical Review Letters
Journal Article
3 (5), pp. 582 - 586 (2012)
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters
Journal Article
108 (5), 058301 (2012)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters
Journal Article
85 (4), 041403 (2012)
Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 2011
Journal Article
84 (24), 245115 (2011)
Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory. Physical Review B
Journal Article
107 (24), 245501 (2011)
Van der Waals Interactions in Ionic and Semiconductor Solids. Physical Review Letters
Journal Article
7 (12), pp. 3944 - 3951 (2011)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation
Journal Article
107 (18), 185701 (2011)
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters
Journal Article
11 (8), pp. 3332 - 3341 (2011)
Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations. Crystal Growth & Design
Journal Article
106, 153003 (2011)
Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. Physical review letters
Journal Article
106, 118102 (2011)
Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 2010
Journal Article
105 (4), 046801 (2010)
Stacking and registry effects in layered materials: The case of hexagonal boron nitride. Physical Review Letters
Journal Article
132 (23), pp. 234109-1 - 234109-11 (2010)
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. The Journal of Chemical Physics
Journal Article
35 (6), pp. 435 - 442 (2010)
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin
Journal Article
6 (1), pp. 81 - 90 (2010)
Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers. Journal of Chemical Theory and Computation 2009
Journal Article
131 (9), pp. 094106-1 - 094106-7 (2009)
Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics
Journal Article
102 (7), 073005 (2009)
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters 2008
Journal Article
129 (19), pp. 194111-1 - 194111-14 (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. Journal of Chemical Physics