Thomas Daff
0000-0003-4837-4143
8 papers found
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Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2Working Capacity and CO2/CH4Selectivity for Methane Purification: Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2 Working Capacity and CO2/CH4 Selecti
Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption
Ab initio based large-scale screening of hypothetical MOFs for carbon capture application
A density functional theory investigation of the molecular and dissociative adsorption of hydrazine on defective copper surfaces
Phosphonate Monoesters as Carboxylate-like Linkers for Metal Organic Frameworks
Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles
Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces
Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles
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