Results 241 to 250 of about 199,150 (290)
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Polycyclohexanes: Quantum-chemical models
Russian Journal of Organic Chemistry, 2011The steric and electronic structures of organic polymeric structures based on cyclohexane and dodecahydrophenalene were studied in terms of the density functional theory (B3LYP/6-31G*). The examined systems were found to be structurally stable, and their geometric parameters did not differ very strongly from those typical of diamond-like reference ...
T. B. Nguen, R. M. Minyaev, V. I. Minkin
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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 Modeling of the Cardiolipin Headgroup
The Journal of Physical Chemistry A, 2010Cardiolipin is a key lipid component in many biological membranes. Proton conduction and proton-lipid interactions on the membrane surface are thought to be central to mitochondrial energy production. However, details on the cardiolipin headgroup structure are lacking and the protonation state of this lipid at physiological pH is not fully established.
M. DAHLBERG +3 more
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Ureases: Quantum Chemical Calculations on Cluster Models
Journal of the American Chemical Society, 2003Herein, we present results from a computational study of dinickel complexes that are relevant to the catalytic hydrolysis of urea exerted by the urease enzymes. The B3LYP density functional is used to characterize the equilibrium geometry, electronic and magnetic properties, and energies for a series of realistic complexes modeling the active site of ...
Dimas, Suárez +2 more
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Quantum chemical models for electrified interfaces
Chemical Physics Letters, 1994Abstract Quantum chemical models for a charged interface are discussed. A new approach based on the renormalization of the density matrix is proposed in order to describe a continual surface charge distribution. Ab initio quantum chemical calculations were carried out for a small mercury cluster.
Renat R. Nazmutdinov +2 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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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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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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