Kinetic isotope effect for [H.sub.2] and [D.sub.2] quantum molecular sieving in adsorption/desorption on porous carbon materials
Article Abstract:
The adsorption and desorption characteristics of [H.sub.2] and [D.sub.2] on porous carbons like a carbon molecular sieve (CMA T3A) are investigated. The results represent the first experimental observation of kinetic isotopes quantum molecular sieving in porous material due to the larger zero-point energy for the lighter [H.sub.2], resulting in slower adsorption/desorption kinetics compared with the heavier [D.sub.2].
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Controlling the shape and flexibility of arylamides: A combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study
Article Abstract:
A study using quantum chemistry plus ab initio molecular dynamics and classical molecular dynamics methods, the relationship between molecular conformation and the biomedical function of arylamide polymers is addressed. A common structural feature of the arylamide polymers of interest is a backbone consisting of benzene rings connected by peptide bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Reaction mechanism of deoxyribonucleoidase: A theoretical study
Article Abstract:
The reaction mechanism of human deoxyribonucleotidase (dN) is studied using high-level quantum-chemical methods. dN catalyzes the dephosphorylation of deoxyribonucleoside monophosphates to their nucleoside form in human cells.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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