Search Results - "Huebschle, C B"

The generalized invariom database (GID) by Dittrich, B, Huebschle, C B, Propper, K, Dietrich, F, Stolper, T, Holstein, J J

“…Invarioms are aspherical atomic scattering factors that enable structure refinement of more accurate and more precise geometries than refinements with the…”
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On QM/MM and MO/MO cluster calculations of all-atom anisotropic displacement parameters for molecules in crystal structures by Dittrich, B., Pfitzenreuter, S., Hübschle, C. B.

“…The practical aspects of ab initio calculation of anisotropic displacement parameters (ADPs) for molecules in crystal structures are investigated…”
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Crystal-field effects in l-homoserine: multipoles versus quantum chemistry by Dittrich, B., Sze, E., Holstein, J. J., Hübschle, C. B., Jayatilaka, D.

“…In contrast to an isolated molecule with identical geometry, the electron density of a molecule in the crystalline solid state is influenced by the field of…”
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MolIso- a program for colour-mapped iso-surfaces by Luger, P., Hübschle, C. B.

“…The program MolIso allows the visualization of colour‐mapped iso‐surfaces from XD grid or GAUSSIAN CUBE files. It is written in C++ and uses the OpenGL and…”
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Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool by Luger, P., Hübschle, C. B., Dittrich, B.

“…The program InvariomTool can be used to obtain high‐quality X‐ray structures of organic molecules by automating both invariom modelling and the modelling…”
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Introduction and validation of an invariom database for amino-acid, peptide and protein molecules by Luger, P., Hübschle, C. B., Spackman, M. A., Dittrich, B.

“…A database of invarioms for structural refinement of amino‐acid, oligopeptide and protein molecules is presented. The spherical scattering factors of the…”
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Towards extracting the charge density from normal-resolution data by Dittrich, B., Hübschle, C. B., Holstein, J. J., Fabbiani, F. P. A.

“…The limiting factor for charge‐density studies is crystal quality. Although area detection and low temperatures enable redundant data collection, only…”
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Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64 Å resolution by Pröpper, K., Holstein, J. J., Hübschle, C. B., Bond, C. S., Dittrich, B.

“…A new monoclinic solvate containing two molecules of the thiopeptide antibiotic thiostrepton in the asymmetric unit has been crystallized in space group P21…”
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Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64Aa resolution by Propper, K, Holstein, J J, Huebschle, C B, Bond, C S, Dittrich, B

“…A new monoclinic solvate containing two molecules of the thiopeptide antibiotic thiostrepton in the asymmetric unit has been crystallized in space group P21…”
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SHELXLE – a Qt GUI for SHELXL by Huebschle, C. B., Sheldrick, G. M., Dittrich, B.

“…Abstract only…”
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Electrostatics of fluoroquinolone antibiotics derived from crystal structures by Holstein, J. J., Huebschle, C. B., Dittrich, B.

“…Abstract only…”
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The generalized invariom database (GID) by Dittrich, B., Hübschle, C. B., Pröpper, K., Dietrich, F., Stolper, T., Holstein, J. J.

“…Invarioms are aspherical atomic scattering factors that enable structure refinement of more accurate and more precise geometries than refinements with the…”
Get full text