Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks
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We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen enviro ...
Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...
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Metal-organic frameworks with high stability have been pursued for many years due to the sustainability requirement for practical applications. However, researchers have had great difficulty synthesizing chemically ultra-stable, highly porous metal-organic ...
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Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to ef ...
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