| 1 |
Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
Chermak E, Mussard B, Angyan JG, Reinhardt P
Chemical Physics Letters, 550, 162, 2012 |
| 2 |
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
Bucko T, Benco L, Hafner J, Angyan JG
Journal of Catalysis, 279(1), 220, 2011 |
| 3 |
Ab Initio Study of Structure and Interconversion of Native Cellulose Phases
Bucko T, Tunega D, Angyan JG, Hafner J
Journal of Physical Chemistry A, 115(35), 10097, 2011 |
| 4 |
Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model
Aubert E, Lebegue S, Marsman M, Thai TTB, Jelsch C, Dahaoui S, Espinosa E, Angyan JG
Journal of Physical Chemistry A, 115(50), 14484, 2011 |
| 5 |
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
Bucko T, Hafner J, Lebegue S, Angyan JG
Journal of Physical Chemistry A, 114(43), 11814, 2010 |
| 6 |
Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects
Bucko T, Benco L, Hafner J, Angyan JG
Journal of Catalysis, 250(1), 171, 2007 |
| 7 |
Hybrid functional with separated range
Gerber IC, Angyan JG
Chemical Physics Letters, 415(1-3), 100, 2005 |
| 8 |
Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
Gerber IC, Angyan JG
Chemical Physics Letters, 416(4-6), 370, 2005 |
| 9 |
Approximate electrostatic interaction operator for QM/MM calculations
Ferre N, Angyan JG
Chemical Physics Letters, 356(3-4), 331, 2002 |
| 10 |
Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models
Dehez F, Chipot C, Millot C, Angyan JG
Chemical Physics Letters, 338(2-3), 180, 2001 |
