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Quantum chemical calculations on thioridazine
International Journal of Quantum Chemistry, 1976AbstractQuantum chemical CNDO/2 calculations for the conformational preference of the side chain of thioridazine as a function of angle indicated the crystallographically determined structure gave the lowest energy. There is also a small region of conformational flexibility within the first 90° of rotation of the side chain.
Joyce J. Kaufman, Ellen Kerman
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QUANTUM-CHEMICAL CALCULATION OF CHALCON DERIVATIVES
SAKHAROV READINGS 2022: ENVIRONMENTAL PROBLEMS OF THE XXI CENTURY Part 2, 2022The paper presents the data of semi-empirical and theoretical calculations of molecules in the medium of the solvent, their absorption spectrum and the optimized structure with the value of the total energy of the system.
M. A. Atroshko +5 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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Semiempirical quantum chemical calculations of molecular ?- complexes
Theoretica Chimica Acta, 1980A method is suggested to calculate the geometrical and thermodynamical characteristics of organic π- complexes. The interaction energy is considered as a sum of two terms: the specific quantum chemical interaction of the π- electron systems depending essentially on the chemical nature of reactants, and the nonspecific atom-atom (van-der-Waals ...
Michael V. Basilevsky +2 more
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NMR spectroscopy: quantum‐chemical calculations
WIREs Computational Molecular Science, 2011AbstractThe first‐principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin–spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special
Michael Bühl, Tanja van Mourik
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Quantum chemical calculations on the ‘macrocyclic effect’
Inorganica Chimica Acta, 1983Abstract Quantum chemical calculations within the framework of the HF-LCAO-MO method have been performed in order to obtain insight into the nature of the well-known ‘Macrocyclic Effect’. The results indicate the effect to be mainly due to the fact that the cyclic ligands are already ‘pre-strained’, i.e.
G.J. Reibnegger, B.M. Rode
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Quantum Chemical Calculations of Sulfur‐Rich Compounds
ChemInform, 2004AbstractFor Abstract see ChemInform Abstract in Full Text.
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Offline Quantum Circuit Pruning for Quantum Chemical Calculations
2023 IEEE International Conference on Quantum Computing and Engineering (QCE), 2023Satoshi Imamura +2 more
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A Quantum Chemical Calculation of the C6H Radical
Publications of the Astronomical Society of Japan, 1987Abstract The molecular structure of the C6H radical was studied by the abinitio SCF method with the MIDI-4 basis set. Contrary to small even carbon-chains C2H and C4H, whose ground states are 2 Σ +, the electronic ground state of the C6H radical is likely to be 2Π, although the calculated energy difference between the 2Π state and 2Π ...
Akinori Murakami +2 more
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Quantum-chemical and statistical calculations on phospholipids
Chemistry and Physics of Lipids, 1982Abstract Using empirical potential functions quasi-statistical conformational calculations have been performed on phosphatidylethanolamine (PE) and phosphatidylcholine (PC) head groups. For both systems the main component of the dipole moment (about 20 D) lies within the plane of the monolayer, while the normal component (about −5 D) is smaller and ...
Horst Frischleder, Gustav Peinel
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