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A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

The Journal of chemical physics, 2016-05, Vol.144 (18), p.184702-184702

2016

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Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity

ACS omega, 2022-03, Vol.7 (9), p.7531-7540

2022

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Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2

Journal of applied physics, 2011-01, Vol.109 (2)

2011

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First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H2Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

Frontiers in chemistry, 2019-04, Vol.7, p.220-220

2019

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Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene

Journal of physical chemistry. C, 2022-11, Vol.126 (45), p.19435-19445

2022

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Unravelling Some of the Structure–Property Relationships in Graphene Oxide at Low Degree of Oxidation

The journal of physical chemistry letters, 2018-04, Vol.9 (7), p.1746-1749

2018

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First-Principles Study of the Water Adsorption on Anatase(101) as a Function of the Coverage

Journal of physical chemistry. C, 2018-09, Vol.122 (36), p.20736-20744

2018

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Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu2O

ACS applied materials & interfaces, 2022-12, Vol.14 (50), p.56331-56343

2022

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Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu 2 O

ACS applied materials & interfaces, 2022-12, Vol.14 (50), p.56331-56343

2022

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The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO3

Journal of physical chemistry. C, 2019-05, Vol.123 (18), p.11621-11627

2019

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The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO 3

Journal of physical chemistry. C, 2019-05, Vol.123 (18), p.11621-11627

2019

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Paramagnetic States in Oxygen-Doped Boron Nitride Extend Light Harvesting and Photochemistry to the Deep Visible Region

Chemistry of materials, 2023-03, Vol.35 (5), p.1858-1867

2023

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Tunable double epsilon-near-zero behavior in niobium oxynitride thin films

Applied surface science, 2021-12, Vol.569, p.150912, Article 150912

2021

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Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes

Physical review. B, Condensed matter and materials physics, 2012-06, Vol.85 (23), Article 235105

2012

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A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS{sub 2}

The Journal of chemical physics, 2016-05, Vol.144 (18)

2016

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Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

Physical review. B, Condensed matter and materials physics, 2014-05, Vol.89 (20), Article 205138

2014

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Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

Journal of physical chemistry. C, 2015-07, Vol.119 (29), p.16804-16810

2015

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First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H 2 Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

Frontiers in chemistry, 2019, Vol.7, p.220

2019

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Diffraction of helium on MgO(100) surface calculated from first-principles

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (39), p.21106-21113

2014

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Diffraction of helium on MgO(100) surface calculated from first-principlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp01145g

2014-09

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Tunable, Low Optical Loss Strontium Molybdate Thin Films for Plasmonic Applications

Advanced optical materials, 2017-11, Vol.5 (22), p.n/a

2017

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Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

Chemical communications (Cambridge, England), 2011-11, Vol.47 (42), p.11630-11632

2011

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Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

Journal of computational chemistry, 2003-08, Vol.24 (11), p.1305-1312

2003

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Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS 2

Journal of applied physics, 2011-01, Vol.109 (2), p.023519-023519-9

2011

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The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite - an ab initio and hybrid DFT study

Physica Status Solidi (b), 2006-10, Vol.243 (12), p.2935-2951

2006

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A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity

Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2

First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H2Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene

Unravelling Some of the Structure–Property Relationships in Graphene Oxide at Low Degree of Oxidation

First-Principles Study of the Water Adsorption on Anatase(101) as a Function of the Coverage

Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu2O

Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu 2 O

The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO3

The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO 3

Paramagnetic States in Oxygen-Doped Boron Nitride Extend Light Harvesting and Photochemistry to the Deep Visible Region

Tunable double epsilon-near-zero behavior in niobium oxynitride thin films

Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS{sub 2}

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H 2 Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

Diffraction of helium on MgO(100) surface calculated from first-principles

Diffraction of helium on MgO(100) surface calculated from first-principlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp01145g

Tunable, Low Optical Loss Strontium Molybdate Thin Films for Plasmonic Applications

Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS 2

The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite - an ab initio and hybrid DFT study

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