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Author:Eva Simon , Paul G. Mezey
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2012, Vol.131 (2), pp.1-11Springer
Abstract:Abstract(#br)Systematic changes of structural features along polymers are often manifested in deviations from periodicity, having important roles in biopolymers, as well as in simpler systems, where these very deviations are easier to recognize and analyze. Some approximatel...
Author:Paul G. Mezey
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 1999, Vol.102 (1-6), pp.279-284Springer
Abstract:Abstract.(#br) A simple proof is presented for a fundamental topological property of catchment regions of potential energy hypersurfaces: each catchment region C (λ, i ), representing a chemical species and its conformational range on the potential energy hypersurface, is si...
Author:Paul G. Mezey
Data Source:[J].Structural Chemistry(IF 1.772), 1995, Vol.6 (4-5), pp.261-270Springer
Abstract:Abstract(#br)Macromolecular shape analysis, an important aspect of the interpretation and prediction of biochemical behavior, pharmaceutical drug action, and the properties of advanced materials, is a task of a high level of complexity, where both global shape features and detail...
Author:Paul G. Mezey
Data Source:[J].Computational and Theoretical Chemistry(IF 1.139), 2013, Vol.1003, pp.130-133Elsevier
Abstract:Abstract(#br)The method of Löwdin transform – inverse Löwdin transform is extended to approximate density matrix extrapolation in cases where the reference density matrix in not “pure” that is, if it fails the test of idempotency. It is shown that a matrix expression pr...
Author:Paul G. Mezey
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2012, Vol.50 (4), pp.843-849Springer
Abstract:Abstract(#br)Latent molecular properties are not exhibited by the given molecular structure but are reproducibly exhibited by the same molecule in a different electronic state or if some molecular interactions have taken place. A consequence of the Holographic Electron Densi...
Author:Paul G. Mezey
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2012, Vol.50 (4), pp.926-933Springer
Abstract:Abstract(#br)For a specific functional group, considered as a molecular fragment, the rest of the molecule produces a range of interactions which influence various properties of the functional group. Considering a family of molecules with the “same” functional group, the ran...
Author:Paul G. Mezey , Zoltan Antal
Data Source:[J].Journal of Computational Chemistry(IF 3.835), 2017, Vol.38 (20), pp.1774-1779Wiley
Abstract:With the aim of improving the performance of macromolecular quantum chemistry conformation analysis and reaction path following methods, the Adjustable Density Matrix Assembler (ADMA) method has already been combined with some faster although less accurate density matrix ext...
Author:Zoltan Antal , Paul G. Mezey
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2012, Vol.50 (4), pp.942-948Springer
Abstract:Abstract(#br)The fragment shape variation index approach is applied to intramolecular interactions involving C6 aromatic molecular fragments in the special case where the shape-modifying interactions are also caused primarily by other C6 aromatic fragments of the same molecule. T...
Author:Eva Simon , Paul G. Mezey
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2012, Vol.50 (4), pp.934-941Springer
Abstract:Abstract(#br)A special adaptation of the fragment shape variation index approach is applied to a series of rod-like structures obtained by replacing all C–C atom pairs by B–N atom pairs in linear polymers constructed by stacking adamantane units on top of each other. A speci...
Author:Paul G. Mezey
Data Source:[J].Phosphorus, Sulfur, and Silicon and the Related Elements(IF 0.601), 1979, Vol.6 (1-2), pp.199-199Taylor & Francis
Abstract:The chemical and biological importance of DMSO and other sulfoxides is partly due to the wide variety of molecular complexes formed with these molecules(1). The relatively large dipole moment of DMSO and the peculiar conformational properties of the sulfoxide moiety facilitates t...

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