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Quantum-Chemical Modeling: Part II
, 2013Turovsky, Kytsya, L. Bazylyak
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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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Sarin Decomposition on Pristine and Hydroxylated ZnO: Quantum-Chemical Modeling
Journal of Physical Chemistry C, 2019An atomistic understanding of interactions between chemical warfare agents (CWAs) and filter materials is crucial for discovery and design of new materials suitable for chemical protection.
Roman V. Tsyshevsky +4 more
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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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