Thomas D. Daff

University of Cambridge — United Kingdom

Chemistry · Physical Sciences

16h-index2.7kcitations29works0.02yr avg
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Research Topics

Metal-Organic Frameworks: Synthesis and Applications(14), Carbon Dioxide Capture Technologies(7), X-ray Diffraction in Crystallography(6), Carbon dioxide utilization in catalysis(5), Crystallization and Solubility Studies(5)

Publications29 total

Grand canonical approach to modeling hydrogen trapping at vacancies in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>α</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Fe</mml:mi></mml:mrow></mml:math>
Physical Review Materials·2020· 7 cited
Data-driven design of metal–organic frameworks for wet flue gas CO2 capture
Nature·2019· 829 citedOpen Access
CCDC 1018254: Experimental Crystal Structure Determination
The Cambridge Structural Database·2019Open Access
CCDC 1893203: Experimental Crystal Structure Determination
The Cambridge Structural Database·2019Open Access
Imparting gas selective and pressure dependent porosity into a non-porous solid <i>via</i> coordination flexibility
Materials Horizons·2019· 24 cited
Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage
The Journal of Physical Chemistry C·2018· 20 citedOpen Access
Correction to: Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum
Journal of Materials Science·2018· 15 citedOpen Access
Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum
Journal of Materials Science·2018· 449 citedOpen Access
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
Physical Review Materials·2018· 282 citedOpen Access
Materials design by evolutionary optimization of functional groups in metal-organic frameworks
Science Advances·2016· 116 citedOpen Access
Quantitative Structure–Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO<sub>2</sub> Working Capacity and CO<sub>2</sub>/CH<sub>4</sub> Selectivity for Methane Purification
European Journal of Inorganic Chemistry·2016· 95 cited
Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
Carbon·2016· 37 cited
CCDC 1017488: Experimental Crystal Structure Determination
The Cambridge Structural Database·2016Open Access
A single-ligand ultra-microporous MOF for precombustion CO <sub>2</sub> capture and hydrogen purification
Science Advances·2015· 171 citedOpen Access
Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO<sub>2</sub> Capture
The Journal of Physical Chemistry Letters·2014· 289 cited
Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption
The Journal of Physical Chemistry Letters·2013· 109 cited
<i>Ab initio</i> based large-scale screening of hypothetical MOFs for carbon capture application
MRS Proceedings·2013
MOFIA: a chemoinformatic webserver for the prediction of CO<sub>2</sub> adsorption in metal organic frameworks (MOF)
MRS Proceedings·2013
Back Cover: Characterization of Zn‐Containing Metal–Organic Frameworks by Solid‐State <sup>67</sup>Zn NMR Spectroscopy and Computational Modeling (Chem. Eur. J. 39/2012)
Chemistry - A European Journal·2012
Characterization of Zn‐Containing Metal–Organic Frameworks by Solid‐State <sup>67</sup>Zn NMR Spectroscopy and Computational Modeling
Chemistry - A European Journal·2012· 72 citedOpen Access
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Frequent Co-authors

Tom K. Woo(18), Ramanathan Vaidhyanathan(6), Mohammad Zein Aghaji(5), Shyamapada Nandi(5), Phil De Luna(5), Peter G. Boyd(4), Nora H. de Leeuw(4), Michael Fernández(3), Sean P. Collins(3), S.S. Iremonger(3), Junmei Liang(3), Isaac Martens(3), George K. H. Shimizu(3), Saeid Yeganegi(3), Rahul Maity(3), Debanjan Chakraborty(3), Thomas D. Burns(3), Olga Barrera(2), David Bombač(2), Yi‐Sheng Chen(2)