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Nano-ionics in the context of lithium batteries

Journal of power sources, 2006-09, Vol.159 (1), p.171-178

2006

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Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations

Surface science, 2013-02, Vol.608, p.226-240

2013

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Ab initio modelling of titanium impurities in α-Fe lattice

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2020-11, Vol.483, p.50-54

2020

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Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2018-10, Vol.433, p.106-110

2018

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Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies

Solid state sciences, 2008-04, Vol.10 (4), p.491-495

2008

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Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies

Journal of nuclear materials, 2011-09, Vol.416 (1), p.200-204

2011

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Titania nanotubes modeled from 3- and 6-layered (1 0 1) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations

Physica. E, Low-dimensional systems & nanostructures, 2010-11, Vol.43 (1), p.266-278

2010

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A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

Solid state communications, 2009-09, Vol.149 (33-34), p.1359-1362

2009

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Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride

Journal of nuclear materials, 2013-04, Vol.435 (1-3), p.102-106

2013

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DFT calculations of point defects on UN(001) surface

Surface science, 2011-02, Vol.605 (3), p.396-400

2011

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Comparative theoretical study of the Ag–MgO (100) and (110) interfaces

Surface science, 1999-11, Vol.441 (2-3), p.373-383

1999

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Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations

Journal of nuclear materials, 2009-09, Vol.393 (3), p.504-507

2009

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

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2079-2087

2008

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First principles calculations of oxygen adsorption on the UN(001) surface

Surface science, 2009-01, Vol.603 (1), p.50-53

2009

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Atomic and electronic structure of perfect and defective PbZrO3 perovskite : Hybrid DFT calculations of cubic and orthorhombic phases

Computational materials science, 2007-12, Vol.41 (2), p.195-201

2007

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A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO 3, PbZrO 3 and SrTiO 3 perovskites

Solid state communications, 2009, Vol.149 (33), p.1359-1362

2009

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A comparative analysis of electron spectroscopy and first-principles studies on Cu(Pd) adsorption on MgO

Surface science, 2006-09, Vol.600 (18), p.3815-3820

2006

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First-principles modelling of radiation defects in advanced nuclear fuels

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2008-06, Vol.266 (12-13), p.2671-2675

2008

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Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

Vacuum, 2004-05, Vol.74 (2), p.235-240

2004

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The adhesion properties of the Ag/α-Al2O3(0001) interface: an ab initio study

Surface science, 2002-07, Vol.513 (2), p.343-358

2002

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Theoretical Simulations on Electric Properties of CNT-Me and GNR-Me Interconnects Using Effective Media Approach

Procedia computer science, 2011, Vol.7, p.343-345

2011

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Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li 2O: Comparison of DFT calculations and experimental studies

Solid state sciences, 2008, Vol.10 (4), p.491-495

2008

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Atomic and electronic structure of perfect and defective PbZrO 3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases

Computational materials science, 2007, Vol.41 (2), p.195-201

2007

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On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces

The Journal of physics and chemistry of solids, 2003-08, Vol.64 (8), p.1317-1331

2003

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Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/α-Al 2O 3(0 0 0 1) interface

Computational materials science, 2005, Vol.33 (1), p.276-281

2005

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Nano-ionics in the context of lithium batteries

Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations

Ab initio modelling of titanium impurities in α-Fe lattice

Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies

Titania nanotubes modeled from 3- and 6-layered (1 0 1) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations

A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride

DFT calculations of point defects on UN(001) surface

Comparative theoretical study of the Ag–MgO (100) and (110) interfaces

Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations

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

First principles calculations of oxygen adsorption on the UN(001) surface

Atomic and electronic structure of perfect and defective PbZrO3 perovskite : Hybrid DFT calculations of cubic and orthorhombic phases

A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO 3, PbZrO 3 and SrTiO 3 perovskites

A comparative analysis of electron spectroscopy and first-principles studies on Cu(Pd) adsorption on MgO

First-principles modelling of radiation defects in advanced nuclear fuels

Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

The adhesion properties of the Ag/α-Al2O3(0001) interface: an ab initio study

Theoretical Simulations on Electric Properties of CNT-Me and GNR-Me Interconnects Using Effective Media Approach

Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li 2O: Comparison of DFT calculations and experimental studies

Atomic and electronic structure of perfect and defective PbZrO 3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases

On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces

Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/α-Al 2O 3(0 0 0 1) interface

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