Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
Bučko, Tomáš, Hafner, Jürgen, Lebègue, Sébastien, Ángyán, János G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.11.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.11.2010)
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Chalcogen Bonding: Experimental and Theoretical Determinations from Electron Density Analysis. Geometrical Preferences Driven by Electrophilic–Nucleophilic Interactions
Brezgunova, Mariya E, Lieffrig, Julien, Aubert, Emmanuel, Dahaoui, Slimane, Fertey, Pierre, Lebègue, Sébastien, Ángyán, János G, Fourmigué, Marc, Espinosa, Enrique
Published in Crystal growth & design (07.08.2013)
Published in Crystal growth & design (07.08.2013)
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Journal Article
Blind test of density-functional-based methods on intermolecular interaction energies
Taylor, DeCarlos E, Ángyán, János G, Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O, Podeszwa, Rafał, Bulik, Ireneusz W, Henderson, Thomas M, Scuseria, Gustavo E, Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G, Szalewicz, Krzysztof
Published in The Journal of chemical physics (28.09.2016)
Published in The Journal of chemical physics (28.09.2016)
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Ab Initio Study of Structure and Interconversion of Native Cellulose Phases
Bučko, Tomáš, Tunega, Daniel, Ángyán, János G, Hafner, Jürgen
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.09.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.09.2011)
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Journal Article
Casimir–Polder Size Consistency: A Constraint Violated by Some Dispersion Theories
Gould, Tim, Toulouse, Julien, Ángyán, János G, Dobson, John F
Published in Journal of chemical theory and computation (12.12.2017)
Published in Journal of chemical theory and computation (12.12.2017)
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Journal Article
Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
Toulouse, Julien, Rebolini, Elisa, Gould, Tim, Dobson, John F, Seal, Prasenjit, Ángyán, János G
Published in The Journal of chemical physics (21.05.2013)
Published in The Journal of chemical physics (21.05.2013)
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The Black Polymorph of TTF-CA: TTF Polymorphism and Solvent Effects in Mechanochemical and Vapor Digestion Syntheses, FT-IR, Crystal Packing, and Electronic Structure
Lapidus, Saul H, Naik, Amit, Wixtrom, Alex, Massa, Nestor E, Ta Phuoc, Vinh, del Campo, Leire, Lebègue, Sébastien, Ángyán, János G, Abdel-Fattah, Tarek, Pagola, Silvina
Published in Crystal growth & design (02.01.2014)
Published in Crystal growth & design (02.01.2014)
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