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Quantum-Chemical Modeling of Ag/CeO2 Nanoscale Catalysts
Russian Journal of Physical Chemistry A, 2023The authors summarize results from calculations using the density functional theory for atoms and small silver clusters on surfaces of nanostructured cerium(IV) oxide, along with the adsorption and transformations of O2 and CO molecules on these systems.
E. A. Shor, A. M. Shor, V. A. Nasluzov
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Quantum Chemical and QM/MM Models in Biochemistry
2019Quantum chemical (QC) calculations provide a basis for deriving a microscopic understanding of enzymes and photobiological systems. Here we describe how QC models can be used to explore the electronic structure, dynamics, and energetics of biomolecules.
Patricia, Saura +3 more
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Quantum-chemical modeling of smectite clays
Inorganic Chemistry, 1982A self-consistent charge extended Hueckel program is used in modeling isomorphic substitution of Al(3+) by Na(+), K(+), Mg(2+), Fe(2+), and Fe(3+) in the octahedral layer of a dioctahedral smectite clay, such as montmorillonite. Upon comparison of the energies involved in the isomorphic substitution, it is found that the order for successful ...
S. Aronowitz +3 more
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Quantum Chemical Models (Nobel Lecture)
Angewandte Chemie International Edition, 1999The solving of chemical problems to which the answer is unknown or in dispute is the important objective of each theoretical model. How far quantum chemistry has come in this respect is described here for the ab initio concept, which is known to just about every chemist under the name GAUSSIAN.
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1997
Over centuries of development of science, it gradually became clear that our theories are unable to reflect the “physical reality” in all its complexity but can only supply models which describe certain aspects of some phenomena. The Newtonian mechanics, the Maxwellian electrodynamics, thermodynamics, statistical physics, the special and the general ...
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Over centuries of development of science, it gradually became clear that our theories are unable to reflect the “physical reality” in all its complexity but can only supply models which describe certain aspects of some phenomena. The Newtonian mechanics, the Maxwellian electrodynamics, thermodynamics, statistical physics, the special and the general ...
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Modeling Reductive Dehalogenation with Quantum Chemically Derived Descriptors
SAR and QSAR in Environmental Research, 1995Existing models for the reductive dehalogenation reaction under environmentally relevant conditions use Hammett and Taft coefficients as descriptors. Drawbacks of these descriptors are the limited possibilities for interpretation in terms of reaction mechanisms, and the limited availability of these descriptors for more "exotic' substituents. Therefore,
E, Rorije +3 more
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Isomerization of Cyclopropanecarbonitrile. Quantum Chemical and Model Calculations
The Journal of Physical Chemistry A, 1998Density functional theory (DFT) and two-configuration self-consistent-field (TCSCF) calculations including CI were carried out to investigate the pathways of the unimolecular isomerizations of cycl...
Faina Dubnikova, Assa Lifshitz
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