List of works - Tomas Bucko

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.

scientific article published in June 2016

A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2on Active Sites in Mordenite

scientific article published on 01 December 2005

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations. ⬇️

scientific article published in December 2016

A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption

scientific article published on 11 June 2010

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

scientific article published on 18 August 2011

Adsorption and vibrational spectroscopy of ammonia at mordenite: Ab initio study

article

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration

scientific article published on 23 January 2021

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

scientific article published on 22 February 2022

Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.

scientific article

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table ⬇️

scientific article published on 15 June 2016

Carbocation Branching Observed in a Simulation

scientific article published on 09 June 2007

Carbon dioxide capture in 2,2′-iminodiethanol aqueous solution from ab initio molecular dynamics simulations

article

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

scientific article published on 29 October 2019

Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study.

scientific article

Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study

scientific article published in February 2018

Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide

scientific article published on 01 March 2009

Geometry optimization of periodic systems using internal coordinates.

scientific article published in March 2005

Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

scientific article published in November 2010

Interaction of NO molecules with Pd clusters:Ab initiodensity-functional study

scientific article published on 01 September 2009

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

scientific article published on 12 January 2016

Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pdn (n=1–6) clusters in mordenite

scientific article published on 01 March 2009

Multiple Adsorption of NO on Fe2+Cations in the α- and β-Positions of Ferrierite: An Experimental and Density Functional Study

On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble

scientific article

On the work function of the surface Mo(0 0 1) and its temperature dependence: an ab initio molecular dynamics study

scientific article published on 21 November 2018

Periodic DFT Calculations of the Stability of Al/Si Substitutions and Extraframework Zn2+Cations in Mordenite and Reaction Pathway for the Dissociation of H2and CH4

scientific article published on 01 November 2005

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study

scientific article published on 13 March 2012

Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.

scientific article published on 8 January 2013

Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

scientific article published on 7 March 2014

Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.

scientific article

List of works by Tomas Bucko

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.

A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2on Active Sites in Mordenite

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations. ⬇️

A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

Adsorption and vibrational spectroscopy of ammonia at mordenite: Ab initio study

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table ⬇️

Carbocation Branching Observed in a Simulation

Carbon dioxide capture in 2,2′-iminodiethanol aqueous solution from ab initio molecular dynamics simulations

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study.

Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study

Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide

Geometry optimization of periodic systems using internal coordinates.

Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

Interaction of NO molecules with Pd clusters:Ab initiodensity-functional study

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pdn (n=1–6) clusters in mordenite

Multiple Adsorption of NO on Fe2+Cations in the α- and β-Positions of Ferrierite: An Experimental and Density Functional Study

On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble

On the work function of the surface Mo(0 0 1) and its temperature dependence: an ab initio molecular dynamics study

Periodic DFT Calculations of the Stability of Al/Si Substitutions and Extraframework Zn2+Cations in Mordenite and Reaction Pathway for the Dissociation of H2and CH4

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study

Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.

Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.