On Quantum Chemical Calculations by Electronic Computer
نویسندگان
چکیده
منابع مشابه
High-Level Quantum Chemical Calculations of Ozone-Water Complexes
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
متن کاملLigand Affinities Estimated by Quantum Chemical Calculations.
We present quantum chemical estimates of ligand-binding affinities performed, for the first time, at a level of theory for which there is a hope that dispersion and polarization effects are properly accounted for (MP2/cc-pVTZ) and at the same time effects of solvation, entropy, and sampling are included. We have studied the binding of seven biotin analogues to the avidin tetramer. The calculati...
متن کاملhigh-level quantum chemical calculations of ozone-water complexes
the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...
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Density functional theory (DFT) is now extensively used as a research tool for the investigation of structure and reactivity of biological systems; however, its high computational demands still restrict the applicability of DFT to systems of a few tens up to one hundred atoms. A combined quantum mechanical/molecular mechanical (QM/MM) approach is applicable as an important method to study whole...
متن کاملZeolite Structure and Reactivity by Combined Quantum-Chemical-Classical Calculations
Proton-energy differences, ammonia adsorption, and D/H-exchange barriers for methane at selected isolated Brønsted sites in zeolites FAU, MFI, BEA, ERI, and CHA are studied by combined quantum-chemicalclassical (QM/MM) calculations in an attempt to understand the factors that determine the reactivity at these Brønsted sites. The barrier of the D/H-exchange reaction for methane was found to corr...
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ژورنال
عنوان ژورنال: The Journal of the Society of Chemical Industry, Japan
سال: 1968
ISSN: 0023-2734,2185-0860
DOI: 10.1246/nikkashi1898.71.7