Active site nature of pyrogenic alumina/silica and water bound to surfaces
The natures of the pyrogenic alumina/silica (AS) surface and water adsorbed on AS were
studied by 1H NMR, infrared (IR), dielectric relaxation (DRS), and optical spectroscopies …
studied by 1H NMR, infrared (IR), dielectric relaxation (DRS), and optical spectroscopies …
Connection between chemisorption kinetics and adsorption equilibria of organic compounds on oxide surfaces
VI Bogillo, VM Gun'ko - Langmuir, 1996 - ACS Publications
Quantum chemical computations of potential energy surface sections along the reaction
pathway for interaction of some molecules with silica surface OH groups in a cluster …
pathway for interaction of some molecules with silica surface OH groups in a cluster …
Application of the MNDO method to investigation of properties and reactivity of molecules
AA Voityuk - Journal of Structural Chemistry, 1988 - Springer
The calculation scheme and parametrization of the MNDO method have been briefly
considered. Values of the semiempirical parameters have been presented. A modification of …
considered. Values of the semiempirical parameters have been presented. A modification of …
Investigation of the electronic structure and properties of cluster models of silica by the MNDQ method
YI Gorlov, VA Zaets, AA Chuiko - Theoretical and experimental chemistry, 1987 - Springer
Abstract Using the LCAO MO SCF method in the MNDO valence approximation, we have
carried out a systematic study of the electronic and spatial structure of cluster models of the …
carried out a systematic study of the electronic and spatial structure of cluster models of the …
Water adsorption at pyrogenic silica surfaces modified by phosphorus compounds
Water adsorbed on pyrogenic silica modified by phosphorus chlorides, which were then
hydrolyzed, was studied by 1H NMR, dielectric, and IR spectroscopies and quantum …
hydrolyzed, was studied by 1H NMR, dielectric, and IR spectroscopies and quantum …
A form of the MINDO/3 method for hydrogen-bonded complexes
NU Zhanpeisov, AG Pel'menshchikov… - Journal of Structural …, 1987 - elibrary.ru
A modified form of the MINDO/3 method has been devised for calculating energies of
formation and geometries for hydrogen-bonded complexes (the MINDO/3-HB method). The …
formation and geometries for hydrogen-bonded complexes (the MINDO/3-HB method). The …
New ideas on phase transfer catalysts: SN2 reaction with a solid ionophoric salt
SS Yufit, IA Esikova - Journal of physical organic chemistry, 1991 - Wiley Online Library
A new mechanism of substitution between n‐hexyl bromide (RBr) and solid potassium
chloride in toluene under phasetransfer catalysis conditions is suggested, involving the …
chloride in toluene under phasetransfer catalysis conditions is suggested, involving the …
Cluster structures for water adsorbed on SiO2
YI Gorlov, VA Zaets, AA Chuiko - Theoretical and Experimental Chemistry, 1989 - Springer
Abstract The MO LCAO SCF method has been used in the MNDO approximation to examine
the electronic structures and formation energies for adsorption complexes for water on SiO 2 …
the electronic structures and formation energies for adsorption complexes for water on SiO 2 …
The role of molecular complexes in the preparation of highly pure materials
GG Devyatykh, PG Sennikov… - Russian Chemical …, 1986 - iopscience.iop.org
Various aspects of the influence of molecular complexes on the efficiency of two-phase
methods for purifying substances have been examined (for the case of the volatile inorganic …
methods for purifying substances have been examined (for the case of the volatile inorganic …
Parametrization in the AM 1 method
AT Pilipenko, VA Zaets, ER Falendysh… - Theoretical and …, 1988 - Springer
Parameter definition is considered for the AM 1 method, which is a new modification of
MNDO incorporating better correction for atomic-core repulsion, so the promising approach …
MNDO incorporating better correction for atomic-core repulsion, so the promising approach …