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Theoretical Optimization of Compositions of High‐Entropy Oxides for the Oxygen Evolution Reaction

Angewandte Chemie (International ed.), 2022-05, Vol.61 (19), p.e202201146-n/a

International ed. in English, 2022

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How Strong Is the Hydrogen Bond in Hybrid Perovskites?

The journal of physical chemistry letters, 2017-12, Vol.8 (24), p.6154-6159

2017

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Computational materials design of crystalline solids

Chemical Society reviews, 2016-11, Vol.45 (22), p.6138-6146

2016

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Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst

Nature communications, 2020-03, Vol.11 (1), p.1378-1378, Article 1378

2020

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Improving the Activity of M-N 4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

ChemSusChem, 2019-12, Vol.12 (23), p.5133-5141

2019

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Improving the Activity of M−N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

ChemSusChem, 2019-12, Vol.12 (23), p.5133-5141

2019

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Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites

Journal of physical chemistry. C, 2017-01, Vol.121 (1), p.421-429

2017

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Vacancy defect configurations in the metal-organic framework UiO-66: energetics and electronic structure

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (18), p.8507-8513

2018

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Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66

Journal of physical chemistry. C, 2016-05, Vol.120 (17), p.9276-9281

2016

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Electronic origins of photocatalytic activity in d0 metal organic frameworks

Scientific reports, 2016-03, Vol.6 (1), p.23676-23676, Article 23676

2016

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An extended chiral surface coordination network based on Ag 7 -clusters

The Journal of chemical physics, 2018-10, Vol.149 (16), p.164710

2018

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An extended chiral surface coordination network based on Ag7-clusters

The Journal of chemical physics, 2018-10, Vol.149 (16), p.164710-164710

2018

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A general forcefield for accurate phonon properties of metal-organic frameworks

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (42), p.29316-29329

2016

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Theoretical Optimization of Compositions of High‐Entropy Oxides for the Oxygen Evolution Reaction

Angewandte Chemie, 2022-05, Vol.134 (19), p.n/a

2022

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Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67

Journal of physical chemistry. C, 2017-10, Vol.121 (40), p.22010-22014

2017

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Passivation Properties and Formation Mechanism of Amorphous Halide Perovskite Thin Films

Advanced functional materials, 2021-04, Vol.31 (15), p.n/a

2021

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Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH 4 ]Na 0.5 Cr x Al 0.5-x (HCOO) 3 (x = 0, 0.025 and 0.5)

Physical chemistry chemical physics : PCCP, 2018-08, Vol.20 (34), p.22284-22295

2018

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Chemical bonding at the metal-organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2

Journal of materials chemistry. A, Materials for energy and sustainability, 2017-03, Vol.5 (13), p.6226-6232

2017

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A Surface Coordination Network Based on Copper Adatom Trimers

Angewandte Chemie (International ed.), 2014-11, Vol.53 (47), p.12955-12959

International ed. in English, 2014

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Pressure-enhanced ferroelectric polarisation in a polar perovskite-like [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal–organic framework (DFT optimised structures are available from DOI: 10.5281/zenodo.2608304)

Journal of materials chemistry. C, Materials for optical and electronic devices, 2019-01, Vol.7 (28), p.8660-8668

2019

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Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials

Physical review. B, 2016-11, Vol.94 (18), Article 180103

2016

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Influence of CH···N Interaction in the Self-Assembly of an Oligo(isoquinolyne-ethynylyne) Molecule with Distinct Conformational States

Langmuir, 2017-10, Vol.33 (41), p.10782-10791

2017

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Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

Sustainable energy & fuels, 2017-08, Vol.1 (6), p.1339-1350

2017

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Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

Journal of materials chemistry. C, Materials for optical and electronic devices, 2015-01, Vol.3 (42), p.11076-11080

2015

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Influence of the Artificial Nanostructure on the LiF Formation at the Solid–Electrolyte Interphase of Carbon-Based Anodes

ACS applied energy materials, 2021-01, Vol.4 (1), p.35-41

2021

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Theoretical Optimization of Compositions of High‐Entropy Oxides for the Oxygen Evolution Reaction

How Strong Is the Hydrogen Bond in Hybrid Perovskites?

Computational materials design of crystalline solids

Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst

Improving the Activity of M-N 4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

Improving the Activity of M−N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites

Vacancy defect configurations in the metal-organic framework UiO-66: energetics and electronic structure

Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66

Electronic origins of photocatalytic activity in d0 metal organic frameworks

An extended chiral surface coordination network based on Ag 7 -clusters

An extended chiral surface coordination network based on Ag7-clusters

A general forcefield for accurate phonon properties of metal-organic frameworks

Theoretical Optimization of Compositions of High‐Entropy Oxides for the Oxygen Evolution Reaction

Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67

Passivation Properties and Formation Mechanism of Amorphous Halide Perovskite Thin Films

Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH 4 ]Na 0.5 Cr x Al 0.5-x (HCOO) 3 (x = 0, 0.025 and 0.5)

Chemical bonding at the metal-organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2

A Surface Coordination Network Based on Copper Adatom Trimers

Pressure-enhanced ferroelectric polarisation in a polar perovskite-like [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal–organic framework (DFT optimised structures are available from DOI: 10.5281/zenodo.2608304)

Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials

Influence of CH···N Interaction in the Self-Assembly of an Oligo(isoquinolyne-ethynylyne) Molecule with Distinct Conformational States

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

Influence of the Artificial Nanostructure on the LiF Formation at the Solid–Electrolyte Interphase of Carbon-Based Anodes

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