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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)

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)

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)

- Tim Gould, Tomáš Bučko
- Journal of chemical theory and computation
- 2016

Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations… (More)

- Tomáš Bučko, Sébastien Lebègue, János G Ángyán, Jürgen Hafner
- The Journal of chemical physics
- 2014

Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to density-functional theory can be extended to ionic systems if the Hirshfeld method for estimating effective volumes and charges of atoms in molecules or solids (AIM's) is replaced by its iterative variant [T. Bučko, S.… (More)