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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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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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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 rhodopsin mutants displaying switchable colors.
Physical Chemistry, Chemical Physics - PCCP, 2012 We look at the possibility to compute and understand the color change occurring upon mutation of a photochromic protein. Accordingly, ab initio multiconfigurational quantum chemical methods are used to construct basic quantum-mechanics/molecular ...
Federico Melaccio +2 more
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Quantum Chemical Modeling in the Molecular Ecology
Developments in Environmental Modelling, 2012Abstract Quantum chemical modeling of the electronic structure and evaluation of the total energy of several biological molecules important for the ecology have been carried out. The first example is represented by pheromone molecules of the gypsy moth and the Siberian silk moth and their responses to substances present in the forest and to ...
Felix N Tomilin
exaly +2 more sources
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 Modeling and Preparation of a Biomimetic Photochemical Switch
Angewandte Chemie, 2006Designing and testing biomimetic switches: Multireference perturbation theory is used to model a light‐driven molecular switch featuring the same photoisomerization mechanism as the chromophore of the visual pigment rhodopsin (see picture; QM/MM: quantum mechanics/molecular mechanics).
Lumento, F. +10 more
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Quantum-Chemical Modeling: Part II
, 2013Turovsky, Kytsya, L. Bazylyak
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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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