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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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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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Vanadium pentoxide. II. Quantum chemical modeling
Applied Catalysis A: General, 1997The electronic structure of vanadium pentoxide, V2O5, is discussed based upon the cluster quantum chemical calculations. Satisfactory convergence in cluster properties is achieved for the cluster of 10 vanadium atoms. No influence of the second layer on the surface properties is found.
M. Witko, R. Tokarz, J. Haber
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Chemical Reviews, 2019
Until recently, computational tools were mainly used to explain chemical reactions after experimental results were obtained. With the rapid development of software and hardware technologies to make computational modeling tools more reliable, they can now
Seihwan Ahn +4 more
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Until recently, computational tools were mainly used to explain chemical reactions after experimental results were obtained. With the rapid development of software and hardware technologies to make computational modeling tools more reliable, they can now
Seihwan Ahn +4 more
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Quantum chemical modeling bismuth-based clusters
2020The article presents the results of calculations of the structure and energy parameters of BiN : Bi8, Bi18 , Bi50 , Bi98 , Bi162 bismuth nanoclusters using quantum chemical methods. An extrapolation estimate of the number of atoms in a cluster with a zero band gap is made.
Gribanov, E.N. +2 more
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Quantum Chemical Modeling of the Reduction of Quinones
The Journal of Physical Chemistry A, 2006A systematic study of the redox properties of six parent quinones has been carried out using quantum chemistry methods. The reduction of the ortho (o-) and para (p-) isomers of benzoquinone and naphthoquinone, 9,10- anthraquinone and 9,10-phenantrenequinone to the corresponding hydroquinones and semiquinone radicals was investigated at the B3LYP/6-311 ...
J R Tobias, Johnsson Wass +3 more
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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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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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Contemporary quantum chemical modelling of electrified interfaces
Electrochimica Acta, 1996Attempts of describing metal/solution interfaces on the basis of cluster model and quantum chemical methods of different levels, made during the past decade, are surveyed and critically discussed. Even relatively small clusters modelling of a metal surface are shown to be an effective implement to handle fundamental problems of the double layer theory.
Renat R. Nazmutdinov, M.S. Shapnik
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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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