Výsledky vyhledávání - "Wolfhard Koch"

Akademický článek

Antidiabetic Bis-Maltolato-OxoVanadium(IV): Conversion of inactive trans- to bioactive cis-BMOV for possible binding to target PTP-1B

Autor: Thomas Scior, Hans-Georg Mack, José Antonio Guevara García, Wolfhard Koch

Publikováno v: Drug Design, Development and Therapy, Vol 2008, Iss default, Pp 221-231 (2008)

Thomas Scior1, Hans-Georg Mack2, José Antonio Guevara García3, Wolfhard Koch41Departamento de Farmacia. Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Colonia San Manuel, Puebla, Mexico; 2Institut für Physikalische Ch

Externí odkaz: https://doaj.org/article/3f9c2007e9bf4d22821d64c15b75fb73

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Explicit and implicit multi-center integrations

Autor: Wolfhard Koch

Publikováno v: International Journal of Quantum Chemistry. 113:1573-1583

We present truncated expansions of multicenter one-electron nuclear attraction and two-electron repulsion integrals over localized basis functions in terms of one- and two-center integrals of “Coulomb,” “exchange,” and “hybrid” type. Two

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d0be3495daf41bdfe0da5833496c8682
https://doi.org/10.1002/qua.24363

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On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'

Autor: Wolfhard Koch

Publikováno v: International Journal of Quantum Chemistry. 113:1568-1572

After having reviewed some pioneer integral approximations closely related to Rudenberg's expansions of one- and two-electron orbital products, we apply the previously described “Implicit Multi-Center Integration” techniques on Roothaan's “rest

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::27c2c92aaa6bfb51e6625f12db094933
https://doi.org/10.1002/qua.24362

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In silico analysis identifies a C3HC4-RING finger domain of a putative E3 ubiquitin-protein ligase located at the C-terminus of a polyglutamine-containing protein

Autor: J.F. Sánchez-Ruiz, Wolfhard Koch, Thomas Scior, F. Luna

Publikováno v: Brazilian Journal of Medical and Biological Research v.40 n.3 2007
Brazilian Journal of Medical and Biological Research
Associação Brasileira de Divulgação Científica (ABDC)
instacron:ABDC
Brazilian Journal of Medical and Biological Research, Volume: 40, Issue: 3, Pages: 293-299, Published: 18 FEB 2007
Brazilian Journal of Medical and Biological Research, Vol 40, Iss 3, Pp 293-299 (2007)

Almost identical polyglutamine-containing proteins with unknown structures have been found in human, mouse and rat genomes (GenBank AJ277365, AF525300, AY879229). We infer that an identical new gene (RING) finger domain of real interest is located in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e1cf92638852b8be20985f29adccebc
https://doi.org/10.1590/s0100-879x2006005000075

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On the Restricted and Combined Use of Rūdenberg’s Approximations in Crystal Orbital Theories of Hartree-Fock Type

Autor: Wolfhard Koch, Bastian Freyb, Juan Francisco Sánchez Ruiza, Thomas Sciorc

Publikováno v: Zeitschrift für Naturforschung A. 59:568-590

The analysis based on Rüdenberg’s well-known letter of 1951, which has been outlined for molecules in a preceding contribution, has now been transfered to translational periodic systems in one, two, or three dimensions. Entitled “On the Three- a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0ca4dcffd7528da28e307fe2a8e3dbb9
https://doi.org/10.1515/zna-2004-0907

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On the Restricted and Combined Use of Rüdenberg’s Approximations in Molecular Orbital Theories of Hartree-Fock Type

Autor: Juan Francisco Sánchez Ruiza, Thomas Scior, Wolfhard Koch, Bastian Freyb

Publikováno v: Zeitschrift für Naturforschung A. 58:756-784

The analysis based on Rudenberg's well-known letter of 1951, which has been outlined for molecules in a preceding contribution, has now been transfered to translational periodic systems in one, two, or three dimensions.Entitled "On the Three- and Fou

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::747735d88fc6c12799e84edc9e1231df
https://doi.org/10.1515/zna-2003-1212

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On R�denberg's integral approximations and their unrestricted and combined use in molecular orbital theories of Hartree-Fock type

Autor: Wolfhard Koch

Publikováno v: International Journal of Quantum Chemistry. 76:148-160

Ruedenberg's well-known letter of 1951 contains two implications which still have been employed so far in numerical computations: (1) Whenever all types of attraction and repulsion integrals are subject to the Ruedenberg approximations in its simples

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eb09e216c5d2c916588156dc20196f7c
https://doi.org/10.1002/(sici)1097-461x(2000)76:2<148::aid-qua5>3.0.co

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Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic Molecules

Autor: Wolfhard Koch, Klaus Neymeyr, Markus Pernpointner, Barbara Schaper, Klaus Strecker

Publikováno v: Zeitschrift für Naturforschung A. 48:834-840

A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total energies, first ionization potentials, atomic charges, atomic spin densities of diatomic molecules) with those of equivalent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::aae43e714b571cf1f9f359ab1992eded
https://doi.org/10.1515/zna-1993-0715

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Neglect of Diatomic Differential Overlap (NDDO) in Non-Empirical Quantum Chemical Orbital Theories

Autor: Wolfhard Koch

Publikováno v: Zeitschrift für Naturforschung A. 48:819-828

The possibility of a drastic reduction of electron repulsion and nuclear attraction integral evaluations occurring in non-empirical quantum chemical orbital methods of Hartree-Fock and configuration interaction type is discussed. Simplification schem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f48fee560a7e606ef2f02b66f30e108e
https://doi.org/10.1515/zna-1993-0713

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Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. I. Method

Autor: Wolfhard Koch

Publikováno v: Zeitschrift für Naturforschung A. 48:829-833

Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified unrestricted Hartree-Fock (SUHF) procedure is described. Using different orbitals for different spins (DODS), electron corr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b422628c8c6c311e426b38094e827693
https://doi.org/10.1515/zna-1993-0714

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