Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model von Aubert, Emmanuel, Lebègue, Sébastien, Marsman, Martijn, Bui, Thai Thanh Thu, Jelsch, Christian, Dahaoui, Slimane, Espinosa, Enrique, Ángyán, János G

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Performance of CuII‐, PbII‐, and HgII‐Exchanged Mordenite in the Adsorption of I2, ICH3, H2O, CO, ClCH3, and Cl2: A Density Functional Study von Chibani, Siwar, Medlej, Israa, Lebègue, Sébastien, Ángyán, János G., Cantrel, Laurent, Badawi, Michael

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Wigner’s (2n + 1) rule for nonlinear Schrödinger equations von ANGYAN, Janos G

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Approximate electrostatic interaction operator for QM/MM calculations von FERRE, Nicolas, ANGYAN, Janos G

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A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations von Gould, Tim, Lebègue, Sébastien, Ángyán, János G, Bučko, Tomáš

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Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation von Bu ko, Tomáš, Lebègue, Sébastien, Gould, Tim, Ángyán, János G

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Chalcogen Bonding: Experimental and Theoretical Determinations from Electron Density Analysis. Geometrical Preferences Driven by Electrophilic–Nucleophilic Interactions von Brezgunova, Mariya E, Lieffrig, Julien, Aubert, Emmanuel, Dahaoui, Slimane, Fertey, Pierre, Lebègue, Sébastien, Ángyán, János G, Fourmigué, Marc, Espinosa, Enrique

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Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects von Mussard, Bastien, Rocca, Dario, Jansen, Georg, Ángyán, János G

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Improved Density Dependent Correction for the Description of London Dispersion Forces von Bučko, Tomáš, Lebègue, Sébastien, Hafner, Jürgen, Ángyán, János G

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Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections von Bučko, Tomáš, Hafner, Jürgen, Lebègue, Sébastien, Ángyán, János G

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Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning von Bučko, Tomáš, Lebègue, Sébastien, Ángyán, János G, Hafner, Jürgen

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Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach von Ángyán, János G, Liu, Ru-Fen, Toulouse, Julien, Jansen, Georg

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Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation von Toulouse, Julien, Gerber, Iann C, Jansen, Georg, Savin, Andreas, Angyán, János G

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Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions von Zhu, Wuming, Toulouse, Julien, Savin, Andreas, Ángyán, János G.

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Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions von Toulouse, Julien, Zhu, Wuming, Savin, Andreas, Jansen, Georg, Ángyán, János G.

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Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models von Dehez, François, Chipot, Christophe, Millot, Claude, Ángyán, János G

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Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study von Bučko, Tomáš, Benco, Lubomir, Hafner, Jürgen, Ángyán, János G.

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Blind test of density-functional-based methods on intermolecular interaction energies von 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

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Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules von Angyan, Janos G, Loos, Michel, Mayer, Istvan

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Assessing the performance of recent density functionals for bulk solids von Csonka, Gábor I., Perdew, John P., Ruzsinszky, Adrienn, Philipsen, Pier H. T., Lebègue, Sébastien, Paier, Joachim, Vydrov, Oleg A., Ángyán, János G.

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