Lista de obras - Andrei V Bandura - Dominio Público Uruguay

A first-principles DFT study of UN bulk and (001) surface: comparative LCAO and PW calculations

scientific article published on 01 October 2008

Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2 -based nanotubes.

artículo científico publicado en 2015

BaTiO3-based nanolayers and nanotubes: first-principles calculations.

artículo científico publicado en 2012

Comparison of cation adsorption by isostructural rutile and cassiterite

artículo científico publicado en 2011

Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory

scientific article published on 20 August 2008

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations

scientific article published on 01 April 2006

Faster proton transfer dynamics of water on SnO2 compared to TiO2

artículo científico publicado en 2011

First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2 -Based Nanotubes

scientific article published on 11 December 2019

First-principles calculations on the four phases of BaTiO3

artículo científico publicado en 2012

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

artículo científico publicado en 2012

First-principles modeling of hafnia-based nanotubes

artículo científico publicado en 2017

Infrared and Raman active vibrational modes in MoS -based nanotubes: Symmetry analysis and first-principles calculations

article

Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.

artículo científico publicado en 2004

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes.

artículo científico publicado en 2017

Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes

artículo científico publicado en 2015

Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

artículo científico publicado en 2014

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

artículo científico publicado en 2008

Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes: Zone-folding approach.

artículo científico publicado en 2016

Temperature dependence of thermodynamic properties of MoS2 monolayer and single-wall nanotubes: Application of the developed three-body force field

scientific article published on 04 September 2018

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes

scientific article published on 13 August 2015

TiS2 and ZrS2 single- and double-wall nanotubes: first-principles study.

artículo científico publicado en 2013

Lista de obras de Andrei V Bandura

A first-principles DFT study of UN bulk and (001) surface: comparative LCAO and PW calculations

Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2 -based nanotubes.

BaTiO3-based nanolayers and nanotubes: first-principles calculations.

Comparison of cation adsorption by isostructural rutile and cassiterite

Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations

Faster proton transfer dynamics of water on SnO2 compared to TiO2

First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2 -Based Nanotubes

First-principles calculations on the four phases of BaTiO3

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

First-principles modeling of hafnia-based nanotubes

Infrared and Raman active vibrational modes in MoS -based nanotubes: Symmetry analysis and first-principles calculations

Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes.

Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes

Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes: Zone-folding approach.

Temperature dependence of thermodynamic properties of MoS2 monolayer and single-wall nanotubes: Application of the developed three-body force field

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes

TiS2 and ZrS2 single- and double-wall nanotubes: first-principles study.