A comparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory
Article Abstract:
Periodic density functional theory is used for characterizing the differences in the structural, Lewis acidic and hydrophilic properties of Sn-BEA and Ti-BEA. The structural analysis has shown that the first coordination shell of Sn is larger than that of Ti and the Fukui functions and charge population analysis are used for explaining the higher Lewis acidity of Sn than the Ti site.
author: Goursot, Annick, Pal, Sourav, Shetty, Sharan, Kulkarni, Bhakti S., Kanhere, Dilip G.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Analysis, Oxidation-reduction reaction, Oxidation-reduction reactions, Density functionals, Density functional theory, Titanium compounds, Mechanical properties, Structure, Lewis structures
A novel theoretical model for molecular recognition of multiple-site interacting systems using density response functions
Article Abstract:
The first theoretical study of molecular recognition of systems interacting via multiple sites, using the density response functions is presented. This model can be used as a predictive tool for understanding general molecular interaction.
author: Ozaki, Yukihiro, Richardson, N.V., Chandrakumar, K.R.S., Pal, Sourav
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
Chemistry, Physical and theoretical, Physical chemistry, Biomolecules
Contribution of intramolecular C=O...H-N hydrogen bonding to the solvent-induced reentrant phase separation of poly(N-isopropylacryamide)
Article Abstract:
The impact of the intramolecular C=O...H-N hydrogen bonding on the solvent-induced reentrant phase separation of poly (N-isopropylacrylamide) (PNiPA) is analyzed.
author: Ozaki, Yukihiro, Katsumoto, Yukiteru, Tanaka, Takeyuki, Ihara, Katsunori, Koyama, Misao
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Acrylamides, Hydrogen bonding, Hydrogen bonds, Acrylamide
subjects list: Research, Chemical properties
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