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Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2 and Ce2O3

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (38), p.26816-26826

2016

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Layered uranium(vi) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO2(OH)2

Dalton transactions : an international journal of inorganic chemistry, 2014-12, Vol.43 (45), p.17191-17199

2014

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Discovery of the recoverable high-pressure iron oxide Fe4O5

Proceedings of the National Academy of Sciences - PNAS, 2011-10, Vol.108 (42), p.17281-17285

2011

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Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory

Dalton transactions : an international journal of inorganic chemistry, 2015-07, Vol.44 (28), p.1255-1256

2015

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Pressure‐Tuneable Visible‐Range Band Gap in the Ionic Spinel Tin Nitride

Angewandte Chemie (International ed.), 2018-09, Vol.57 (36), p.11623-11628

International ed. in English, 2018

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Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

Scientific reports, 2017-08, Vol.7 (1), p.7068-7068, Article 7068

2017

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High-temperature chromium diffusion in austenitic stainless steel: Ab initio molecular dynamics simulations

Chemical physics letters, 2024-02, Vol.836 (C), p.141036, Article 141036

2024

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High-temperature chromium diffusion in austenitic stainless steel: Ab initio molecular dynamics simulations

Chemical physics letters, 2023-12, Vol.836 (1)

2023

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Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation

Journal of physical chemistry. C, 2016-08, Vol.120 (30), p.16553-16560

2016

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Fluorine chemistry at extreme conditions: Possible synthesis of HgF4

Papers in physics, 2019-06, Vol.11 (1), p.1-5

2019

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Hydrogenation of Single-Wall Carbon Nanotubes Using Polyamine Reagents: Combined Experimental and Theoretical Study

Journal of the American Chemical Society, 2008-02, Vol.130 (7), p.2296-2303

2008

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Shock compression of crystalline TeO2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

Journal of applied physics, 2024-11, Vol.136 (18)

2024

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Nanoscale Building Blocks for the Development of Novel Proton Exchange Membrane Fuel Cells

The journal of physical chemistry. B, 2008-03, Vol.112 (11), p.3283-3286

2008

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Polymorphism and phase transitions in NaUO from density functional perturbation theory

Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (25), p.16727-16734

2023

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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2

ACS omega, 2018-11, Vol.3 (11), p.15780-15788

2018

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High pressure behavior of mercury difluoride (HgF2)

Chemical physics letters, 2019-06, Vol.724, p.35-41

2019

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Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (43), p.18769-18779

2015

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Polymorphism and phase transitions in Na 2 U 2 O 7 from density functional perturbation theory

Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (25), p.16727-16734

2023

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Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates

Journal of physical chemistry. C, 2014-03, Vol.118 (9), p.4618-4625

2014

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Experimental demonstration of necessary conditions for X-ray induced synthesis of cesium superoxide

Physical chemistry chemical physics : PCCP, 2022-12, Vol.25 (3)

2022

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Structure characterization and steam oxidation performance of U3Si2 with Zr alloying additions

Journal of nuclear materials, 2022-11, Vol.570 (C), p.153951, Article 153951

2022

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Structure–thermodynamics relationship of schoepite from first-principles

Physical chemistry chemical physics : PCCP, 2019-09, Vol.21 (46)

2019

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Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)

Dalton transactions : an international journal of inorganic chemistry, 2014-12, Vol.43 (45), p.17191-17199

2014

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High pressure behavior of mercury difluoride (HgF2)

Chemical physics letters, 2019-06, Vol.724 (C)

2019

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van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes

Chemical physics letters, 2016-05, Vol.652 (C), p.22-26

2016

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Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2 and Ce2O3

Layered uranium(vi) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO2(OH)2

Discovery of the recoverable high-pressure iron oxide Fe4O5

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory

Pressure‐Tuneable Visible‐Range Band Gap in the Ionic Spinel Tin Nitride

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

High-temperature chromium diffusion in austenitic stainless steel: Ab initio molecular dynamics simulations

High-temperature chromium diffusion in austenitic stainless steel: Ab initio molecular dynamics simulations

Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation

Fluorine chemistry at extreme conditions: Possible synthesis of HgF4

Hydrogenation of Single-Wall Carbon Nanotubes Using Polyamine Reagents: Combined Experimental and Theoretical Study

Shock compression of crystalline TeO2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

Nanoscale Building Blocks for the Development of Novel Proton Exchange Membrane Fuel Cells

Polymorphism and phase transitions in NaUO from density functional perturbation theory

First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2

High pressure behavior of mercury difluoride (HgF2)

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

Polymorphism and phase transitions in Na 2 U 2 O 7 from density functional perturbation theory

Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates

Experimental demonstration of necessary conditions for X-ray induced synthesis of cesium superoxide

Structure characterization and steam oxidation performance of U3Si2 with Zr alloying additions

Structure–thermodynamics relationship of schoepite from first-principles

Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)

High pressure behavior of mercury difluoride (HgF2)

van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes

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