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- Daniel Tunega, Tomáš Bučko, Ali Zaoui
- The Journal of chemical physics
- 2012

The performance of ten density functional theory (DFT) methods in a prediction of the structure of four clay minerals, in which non-bonding interactions dominate in the layer stacking (dispersive forces in talc and pyrophyllite, and hydrogen bonds in lizardite and kaolinite), is reported. In a set of DFT methods following functionals were included: standard… (More)

- Florian Göltl, Andreas Grüneis, Tomas Bučko, Jürgen Hafner
- The Journal of chemical physics
- 2012

The adsorption of small alkane molecules in purely siliceous and protonated chabazite has been investigated at different levels of theory: (i) density-functional (DFT) calculations with a gradient-corrected exchange-correlation functional; DFT calculations using the Perdew-Burke-Ernzerhof (PBE) functional with corrections for the missing dispersion forces… (More)

- Tomás Bucko, Jürgen Hafner, János G Angyán
- The Journal of chemical physics
- 2005

An algorithm is proposed for the structural optimization of periodic systems in internal (chemical) coordinates. Internal coordinates may include in addition to the usual bond lengths, bond angles, out-of-plane and dihedral angles, various "lattice internal coordinates" such as cell edge lengths, cell angles, cell volume, etc. The coordinate transformations… (More)

- Tomáš Bučko, Jürgen Hafner, Sébastien Lebègue, János G Ángyán
- The journal of physical chemistry. A
- 2010

The implementation of technique for full structural optimizations of complex periodic systems in the DFT-PAW package VASP, including the volume and shape of the unit cell and the internal coordinates of the atoms, together with a correction that allows an appropriate modeling of London dispersion forces, as given by the DFT-D2 approach of Grimme [Grimme, S.… (More)

- Tomáš Bučko, Sébastien Lebègue, Tim Gould, János G Ángyán
- Journal of physics. Condensed matter : an…
- 2016

The energy and gradient expressions for the many-body dispersion scheme (MBD@rsSCS) of Ambrosetti et al (2014 J. Chem. Phys. 140 18A508) needed for an efficient implementation of the method for systems under periodic boundary conditions are reported. The energy is expressed as a sum of contributions from points sampled in the first Brillouin zone, in close… (More)

The standard approach to ab initio simulations of activated chemical processes is based on the harmonic-oscillator/rigid-rotor approximation to transition state theory. However, there is increasing evidence that these approximations fail for reactions involving loosely bound reactant and/or transitions states where entropy makes a significant contribution… (More)

- Tomás Bucko, Lubomir Benco, Orest Dubay, Christoph Dellago, Jürgen Hafner
- The Journal of chemical physics
- 2009

The dehydrogenation of propane over acidic chabazite has been studied using ab initio density-functional simulations in combination with static transition-state searches and dynamic transition path sampling (TPS) methods at elevated temperatures. The acidic zeolite has been modeled both using a small cluster and a large periodic model consisting of two unit… (More)

For organic and hybrid electronic devices, the physicochemical properties of the contained interfaces play a dominant role. To disentangle the various interactions occurring at such heterointerfaces, we here model a complex, yet prototypical, three-component system consisting of a Cu−phthalocyanine (CuPc) film on a… (More)

- Tomáš Bučko, Jürgen Hafner, Sébastien Lebègue, János G Ángyán
- Physical chemistry chemical physics : PCCP
- 2012

Periodic dispersion corrected DFT calculations have been performed to study the spin-crossover transition of Fe(phen)(2)(NCS)(2) in the molecular and in the crystalline state. We show that London dispersion interactions play a crucial role in the cohesion of the crystals. Based on calculations of vibrational eigenstates of the isolated molecule and of the… (More)

- Tomáš Bučko, Sébastien Lebègue, Jürgen Hafner, János G Ángyán
- Journal of chemical theory and computation
- 2013

The Tkatchenko-Scheffler method for calculating dispersion correction to standard density-functional theory, which uses fixed neutral atoms as a reference to estimate the effective volumes of atoms-in-molecule and to calibrate their polarizabilities and dispersion coefficients, fails to describe the structure and the energetics of ionic solids. Here, we… (More)