Zobrazeno 1 - 10 of 84 pro vyhledávání: '"Tibor Koritsanszky"'
1
Validation of convolution approximation to the thermal-average electron density
Autor: Tibor Koritsanszky, J. Robert Michael
Publikováno v: Journal of Mathematical Chemistry. 53:250-259
Analytic evaluation of the dynamic (thermally smeared) molecular electron density (ED) is described within the LCAO-MO and harmonic-convolution approximations. The key step is to assign vibration probability density functions (PDFs) to the two-center
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::39c27518a2ca9a54e4ac7d7b7e90d0cf
https://doi.org/10.1007/s10910-014-0425-y
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4
Experimental Charge Density Studies of Disordered N-Phenylpyrrole and N-(4-Fluorophenyl)pyrrole
Autor: Tibor Koritsanszky, Kathrin Meindl, Nikolaus Kocher, Dietmar Stalke, Klaas A. Zachariasse, George Sheldrick, Julian Henn, Dirk Leusser
Publikováno v: The Journal of Physical Chemistry A. 113:9684-9691
The static electron densities of the title compounds were extracted from high-resolution X-ray diffraction data using the nucleus-centered finite multipole expansion technique. The interpretation of the data collected for the N-phenylpyrrole crystal
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26c040ec1986f8497c5f5e5f2c730ebd
https://doi.org/10.1021/jp9026157
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5
On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis
Autor: Anatoliy Volkov, Harry F. King, Tibor Koritsanszky, Michal Chodkiewicz
Publikováno v: Journal of Computational Chemistry. 30:1379-1391
A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set depe
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33908f1031ea0e77c44ba01a82e68e2e
https://doi.org/10.1002/jcc.21160
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8
Invarioms for improved absolute structure determination of light-atom crystal structures
Autor: Mark A. Spackman, M. Strumpel, Tibor Koritsanszky, Birger Dittrich, M. Schafer
Publikováno v: Acta Crystallographica Section A Foundations of Crystallography. 62:217-223
The determination of molecular absolute configuration from an X-ray analysis for structures that contain only light elements is challenging owing to the weak anomalous dispersion signal. The achievable precision of the Flack x parameter for such stru
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa34232aa17aed71f8899ae93ab01045
https://doi.org/10.1107/s0108767306010336
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9
Charge Density and Experimental Electrostatic Potentials of Two Penicillin Derivatives
Autor: Ralf Flaig, Armin Wagner, Peter Luger, Horst Dietmar Schmidt, Tibor Koritsanszky, Birger Dittrich
Publikováno v: Chemistry - A European Journal. 10:2977-2982
Two penicillin derivatives, the active penamecillin and the inactive penamecillin-1beta-sulfoxide, were used to study the relationship between their charge density and their activity. Single crystals of both compounds were measured at the synchrotron
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa6c113e627206c660a04db7d985d0d6
https://doi.org/10.1002/chem.200305627
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10
Combination of the exact potential and multipole methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representation of molecular electron densities
Autor: Philip Coppens, Anatoliy Volkov, Tibor Koritsanszky
Publikováno v: Chemical Physics Letters. 391:170-175
A new method (EP/MM) for calculation of intermolecular electrostatic interaction energies from pseudoatom expansions of molecular densities is presented. It combines numerical evaluation of the exact Coulomb integral for the short-range with the Buck
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3fa4f3cf7f7a8a9a05a60fa2943a533d
https://doi.org/10.1016/j.cplett.2004.04.097
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