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Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering

Chemistry of materials, 2017-04, Vol.29 (7), p.3006-3019

2017

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Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study

Inorganic chemistry, 2015-11, Vol.54 (22), p.10701-10710

2015

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Towards accurate processing-structure-property links using deep learning

Scripta materialia, 2022-04, Vol.211, p.114478, Article 114478

2022

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Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111Cd 245 keV 5/2+ Level

Journal of physical chemistry. C, 2016-10, Vol.120 (40), p.23111-23120

2016

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Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Beilstein journal of nanotechnology, 2014-10, Vol.5 (1), p.1738-1748

2014

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Thermal unequilibrium of strained black CsPbI3 thin films

Science (American Association for the Advancement of Science), 2019-08, Vol.365 (6454), p.679-684

2019

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The Abinitproject: Impact, environment and recent developments

Computer physics communications, 2020-03, Vol.248 (C), p.107042, Article 107042

2020

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The Abinit project: impact, environment and recent developments

Computer physics communications, 2020, Vol.248

2020

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Ranking the stars: a refined Pareto approach to computational materials design

Physical review letters, 2013-08, Vol.111 (7), p.075501-075501, Article 075501

2013

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Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure

Inorganic chemistry, 2018-05, Vol.57 (9), p.5463-5474

2018

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Error estimates for density-functional theory predictions of surface energy and work function

Physical review. B, 2016-12, Vol.94 (23), p.235418, Article 235418

2016

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First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors

Inorganic chemistry, 2016-03, Vol.55 (5), p.2402-2412

2016

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A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit

Journal of alloys and compounds, 2019-02, Vol.775, p.758-768

2019

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Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Journal of physical chemistry. C, 2015-10, Vol.119 (41), p.23752-23766

2015

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Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy

Physical chemistry chemical physics : PCCP, 2017-03, Vol.19 (13), p.9075-9085

2017

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Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Energy & environmental science, 2015-01, Vol.8 (8), p.2480-2491

2015

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Is the error on first-principles volume predictions absolute or relative?

Computational materials science, 2016-05, Vol.117, p.390-396

2016

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Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (32), p.6854-6867

2019

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Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopyElectronic supplementary information (ESI) available: (S1) Computational method, (S2) formation energy of CaZnOS, (S3) low symmetry and spin-correlated crystal fields for CaZnOS:Mn2+, (S4) electron-phonon coupling. See DOI: 10.1039/c7cp00285h

2017-03

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Electronic properties of heterogenized Ru(ii) polypyridyl photoredox complexes on covalent triazine frameworksElectronic supplementary information (ESI) available. See DOI: 10.1039/c9ta00573k

2019-04

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Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111 Cd 245 keV 5/2 + Level

Journal of physical chemistry. C, 2016-10, Vol.120 (40), p.23111-23120

2016

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Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system

Physical review. B, Condensed matter and materials physics, 2011-05, Vol.83 (18), Article 184201

2011

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Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)Electronic supplementary information (ESI) available: Calculation of entropy, details of the force field, influence of cations and sensitivity of the Pareto analysis. See DOI: 10.1039/c5ee01690h

2015-07

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Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Energy & environmental science, 2015-06, Vol.8 (8)

2015

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Electronic properties of heterogenized Ru( ii ) polypyridyl photoredox complexes on covalent triazine frameworks

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (14), p.8433-8442

2019

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Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering

Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study

Towards accurate processing-structure-property links using deep learning

Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111Cd 245 keV 5/2+ Level

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Thermal unequilibrium of strained black CsPbI3 thin films

The Abinitproject: Impact, environment and recent developments

The Abinit project: impact, environment and recent developments

Ranking the stars: a refined Pareto approach to computational materials design

Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure

Error estimates for density-functional theory predictions of surface energy and work function

First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors

A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Is the error on first-principles volume predictions absolute or relative?

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes

Electronic properties of heterogenized Ru(ii) polypyridyl photoredox complexes on covalent triazine frameworksElectronic supplementary information (ESI) available. See DOI: 10.1039/c9ta00573k

Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111 Cd 245 keV 5/2 + Level

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)Electronic supplementary information (ESI) available: Calculation of entropy, details of the force field, influence of cations and sensitivity of the Pareto analysis. See DOI: 10.1039/c5ee01690h

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Electronic properties of heterogenized Ru( ii ) polypyridyl photoredox complexes on covalent triazine frameworks

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