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Graphing and grafting graphene: Classifying finite topological defects

Physical review. B, Condensed matter and materials physics, 2012-03, Vol.85 (12), Article 125409

Cockayne, Eric

2012

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2D honeycomb transformation into dodecagonal quasicrystals driven by electrostatic forces

Nature communications, 2022-12, Vol.13 (1), p.7542-7542, Article 7542

2022

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Thermodynamics of the Flexible Metal–Organic Framework Material MIL-53(Cr) From First-Principles

Journal of physical chemistry. C, 2017-03, Vol.121 (8), p.4312-4317

Cockayne, Eric

2017

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First-principles DFT+U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane)

Chemical physics letters, 2012-08, Vol.544, p.53-58

2012

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Building effective models from sparse but precise data: Application to an alloy cluster expansion model

Physical review. B, Condensed matter and materials physics, 2010-01, Vol.81 (1), Article 012104

2010

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Interface formation and Schottky barrier height for Y, Nb, Au, and Pt on Ge as determined by hard x-ray photoelectron spectroscopy

AIP advances, 2023-01, Vol.13 (1), p.015305-015305-8

2023

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Structure of Periodic Crystals and Quasicrystals in Ultrathin Films of Ba-Ti-O

Physical review. B, 2016-01, Vol.93 (2), p.0201011-0201014, Article 020101

2016

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Structural Basis of CO₂ Adsorption in a Flexible Metal-Organic Framework Material

Nanomaterials (Basel, Switzerland), 2019-03, Vol.9 (3), p.354

2019

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Influence of oxygen vacancies on the dielectric properties of hafnia: First-principles calculations

Physical review. B, Condensed matter and materials physics, 2007-03, Vol.75 (9), Article 094103

Cockayne, Eric

2007

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Density functional theory meta GGA study of water adsorption in MIL-53(Cr)

Powder diffraction, 2019-09, Vol.34 (3), p.227-232

Cockayne, E.

2019

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Effect of ionic substitutions on the structure and dielectric properties of hafnia: A first principles study

Journal of applied physics, 2008-04, Vol.103 (8)

Cockayne, Eric

2008

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Grain boundary loops in graphene

Physical review. B, Condensed matter and materials physics, 2011-05, Vol.83 (19), Article 195425

2011

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Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

The Journal of chemical physics, 2015-07, Vol.143 (2), p.024701-024701

2015

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SHINERS Study of Chloride Order–Disorder Phase Transition and Solvation of Cu(100)

Journal of the American Chemical Society, 2024-01, Vol.146 (2), p.1588-1602

2024

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Ternary Model of an Al-Cu-Co Decagonal Quasicrystal

Physical review letters, 1998-07, Vol.81 (3), p.598-601

1998

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Substitutional Mechanisms and Structural Relaxations for Manganese in SrTiO 3 : Bridging the Concentration Gap for Point-Defect Metrology

Chemistry of materials, 2020-06, Vol.32 (11), p.4651-4662

2020

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Dynamic structural and microstructural responses of a metal–organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

Journal of applied crystallography, 2023-02, Vol.56 (1), p.222-236

2023

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Origin of the Relaxor State in Pb ( B x B 1 − x ′ ) O 3 Perovskites

Physical review letters, 2006-09, Vol.97 (13), Article 137601

2006

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Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions

Physical review. B, Condensed matter and materials physics, 2005-08, Vol.72 (6), Article 064113

2005

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Density Functional Theory Study of the Structure of the Pillared Hofmann Compound Ni(3-Methyl-4,4′-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC-21)

Journal of physical chemistry. C, 2021-07, Vol.125 (29), p.15882-15889

2021

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Effect of ionic substitutions on the structure and dielectric propertiesof hafnia: A first principles study

Journal of applied physics, 2008-04, Vol.103 (8), p.084103-084103-6

Cockayne, Eric

2008

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NIST Workshop: Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change (October 31–November 1, 2023)

Powder diffraction, 2024-06, Vol.39 (2), p.111-114

2024

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Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change

Journal of materials chemistry. A, Materials for energy and sustainability, 2024-10, Vol.12 (38), p.25678-25695

2024

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Local Structural Distortions and Failure of the Surface-Stress “Core–Shell” Model in Brookite Titania Nanorods

Chemistry of materials, 2020-01, Vol.32 (1), p.286-298

2020

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Structural basis of CO 2 adsorption in a porous metal–organic framework material

Acta crystallographica. Section A, Foundations and advances, 2019-07, Vol.75 (a1), p.a334-a335

2019

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Graphing and grafting graphene: Classifying finite topological defects

2D honeycomb transformation into dodecagonal quasicrystals driven by electrostatic forces

Thermodynamics of the Flexible Metal–Organic Framework Material MIL-53(Cr) From First-Principles

First-principles DFT+U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane)

Building effective models from sparse but precise data: Application to an alloy cluster expansion model

Interface formation and Schottky barrier height for Y, Nb, Au, and Pt on Ge as determined by hard x-ray photoelectron spectroscopy

Structure of Periodic Crystals and Quasicrystals in Ultrathin Films of Ba-Ti-O

Structural Basis of CO₂ Adsorption in a Flexible Metal-Organic Framework Material

Influence of oxygen vacancies on the dielectric properties of hafnia: First-principles calculations

Density functional theory meta GGA study of water adsorption in MIL-53(Cr)

Effect of ionic substitutions on the structure and dielectric properties of hafnia: A first principles study

Grain boundary loops in graphene

Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

SHINERS Study of Chloride Order–Disorder Phase Transition and Solvation of Cu(100)

Ternary Model of an Al-Cu-Co Decagonal Quasicrystal

Substitutional Mechanisms and Structural Relaxations for Manganese in SrTiO 3 : Bridging the Concentration Gap for Point-Defect Metrology

Dynamic structural and microstructural responses of a metal–organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

Origin of the Relaxor State in Pb ( B x B 1 − x ′ ) O 3 Perovskites

Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions

Density Functional Theory Study of the Structure of the Pillared Hofmann Compound Ni(3-Methyl-4,4′-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC-21)

Effect of ionic substitutions on the structure and dielectric propertiesof hafnia: A first principles study

NIST Workshop: Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change (October 31–November 1, 2023)

Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change

Local Structural Distortions and Failure of the Surface-Stress “Core–Shell” Model in Brookite Titania Nanorods

Structural basis of CO 2 adsorption in a porous metal–organic framework material

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