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Current state and call for action to accomplish findability, accessibility, interoperability, and reusability of low carbon energy data

Scientific reports, 2022-03, Vol.12 (1), p.5208-5208, Article 5208

2022

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Water driven adsorption of amino acids on the (101) anatase TiO₂ surface: an ab initio study

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (3), p.1556-1561

2015

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Self-Assembly of Triton X‑100 in Water Solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models

Journal of chemical theory and computation, 2015-10, Vol.11 (10), p.4959-4971

2015

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Structural, Electronic and Vibrational Properties of B24N24 Nanocapsules: Novel Anodes for Magnesium Batteries

Nanomaterials (Basel, Switzerland), 2024-02, Vol.14 (3), p.271

2024

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Molecular dynamics of ionic self-diffusion at an MgO grain boundary

Journal of materials science, 2015-03, Vol.50 (6), p.2502-2509

2015

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Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires

Nanomaterials (Basel, Switzerland), 2022-05, Vol.12 (9), p.1590

2022

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Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation

AIP Conference Proceedings, 2014, Vol.1615 (1), p.161

2014

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The role of nickel catalyst in hydrogen desorption from MgH2: A DFT study

International journal of hydrogen energy, 2015-08, Vol.40 (30), p.9326-9334

2015

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Inhibition of iron corrosion in high temperature stagnant liquid lead: A molecular dynamics study

Annals of nuclear energy, 2013-12, Vol.62, p.298-306

2013

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DFT model of hydrogen desorption from MgH2: The role of iron catalyst

International journal of hydrogen energy, 2013-11, Vol.38 (35), p.15254-15263

2013

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Hydrogen Desorption from Mg Hydride: An Ab Initio Study

Crystals (Basel), 2012-07, Vol.2 (3), p.845-860

2012

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The ideal tensile strength of tungsten and tungsten alloys by first-principles calculations

Journal of nuclear materials, 2013-04, Vol.435 (1-3), p.52-55

2013

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Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study

Surface science, 2024-01, Vol.739, p.122402, Article 122402

2024

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The effects of vacancies in the mechanical properties of tungsten: A first-principles study

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2015-01, Vol.342, p.70-75

2015

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Tuning the Electronic Properties of Graphane via Hydroxylation: An Ab Initio Study

Journal of physical chemistry. C, 2021-07, Vol.125 (29), p.16316-16323

2021

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The role of nickel catalyst in hydrogen desorption from MgH 2 : A DFT study

International journal of hydrogen energy, 2015-08, Vol.40 (30), p.9326-9334

2015

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Enhancing the electronic properties of VLS-grown silicon nanowires by surface charge transfer

Applied surface science, 2022-10, Vol.599, p.153957, Article 153957

2022

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Semiconductivity Transition in Silicon Nanowires by Hole Transport Layer

Nano letters, 2020-11, Vol.20 (11), p.8369-8374

2020

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Ab initio study on localization and finite size effects in the structural, electronic, and optical properties of hydrogenated amorphous silicon

Computational materials science, 2018-12, Vol.155, p.159-168

2018

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The chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by ab initio methods

Nanoscale advances, 2024-02, Vol.6 (4), p.1106-1121

2024

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The chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by methods

Nanoscale advances, 2024-02, Vol.6 (4), p.116-1121

2024

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Structural, Electronic and Vibrational Properties of B 24 N 24 Nanocapsules: Novel Anodes for Magnesium Batteries

Nanomaterials (Basel, Switzerland), 2024-01, Vol.14 (3)

2024

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Structural, Electronic and Vibrational Properties of B[sub.24]N[sub.24] Nanocapsules: Novel Anodes for Magnesium Batteries

Nanomaterials (Basel, Switzerland), 2024-01, Vol.14 (3)

2024

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BN endofullerenes as anode materials for magnesium-ion batteries: a density functional theory study

Materials today chemistry, 2023-08, Vol.32, p.101660, Article 101660

2023

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Current state and call for action to accomplish findability, accessibility, interoperability, and reusability of low carbon energy data

Water driven adsorption of amino acids on the (101) anatase TiO₂ surface: an ab initio study

Self-Assembly of Triton X‑100 in Water Solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models

Structural, Electronic and Vibrational Properties of B24N24 Nanocapsules: Novel Anodes for Magnesium Batteries

Molecular dynamics of ionic self-diffusion at an MgO grain boundary

FAIR Metadata Standards for Low Carbon Energy Research—A Review of Practices and How to Advance

Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires

Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation

The role of nickel catalyst in hydrogen desorption from MgH2: A DFT study

Inhibition of iron corrosion in high temperature stagnant liquid lead: A molecular dynamics study

DFT model of hydrogen desorption from MgH2: The role of iron catalyst

Hydrogen Desorption from Mg Hydride: An Ab Initio Study

The ideal tensile strength of tungsten and tungsten alloys by first-principles calculations

Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study

The effects of vacancies in the mechanical properties of tungsten: A first-principles study

Tuning the Electronic Properties of Graphane via Hydroxylation: An Ab Initio Study

The role of nickel catalyst in hydrogen desorption from MgH 2 : A DFT study

Enhancing the electronic properties of VLS-grown silicon nanowires by surface charge transfer

Semiconductivity Transition in Silicon Nanowires by Hole Transport Layer

Ab initio study on localization and finite size effects in the structural, electronic, and optical properties of hydrogenated amorphous silicon

The chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by ab initio methods

The chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by methods

Structural, Electronic and Vibrational Properties of B 24 N 24 Nanocapsules: Novel Anodes for Magnesium Batteries

Structural, Electronic and Vibrational Properties of B[sub.24]N[sub.24] Nanocapsules: Novel Anodes for Magnesium Batteries

BN endofullerenes as anode materials for magnesium-ion batteries: a density functional theory study

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