CP2K

Lead Research Organisation: University College London
Department Name: Chemistry

Abstract

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

Publications

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Goel H (2018) Predicting vapor liquid equilibria using density functional theory: A case study of argon. in The Journal of chemical physics

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Witman M (2018) Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites. in ACS central science

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Witman M (2017) Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture. in The journal of physical chemistry. C, Nanomaterials and interfaces

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Witman M (2017) The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials. in Journal of the American Chemical Society

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Witman M (2016) In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. in Chemical science

 
Description we have generated a new database of metal organic frameworks which can be used by the community. A manuscript is at the very final stages of preparation and another has been submitted.
Exploitation Route the materials science community benefits from the developments we have made to the cp2k code, as does the existing and future user base.
Sectors Chemicals,Electronics,Energy,Environment,Pharmaceuticals and Medical Biotechnology
 
Title Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019 
Description This is a set of several thousand metal organic framework materials that have been optimised using a high level of theory or prepared so that they may be used for computation straight away. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Impact As of today, the database has been cited in excess of 100 times according to Google Scholar 
URL https://pubs.acs.org/doi/10.1021/acs.jced.9b00835
 
Description Several annual meetings. Attendance, organisation and speaking at an annual users meeting for CP2K. 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact approx 100 people attended an annual users meeting.
Year(s) Of Engagement Activity 2013,2014,2015,2016,2017,2018