Experimental, Hartree−Fock, and Density Functional Theory Investigations of the Charge Density, Dipole Moment, Electrostatic Potential, and Electric Field Gradients inl-Asparagine Monohydrate
- 27 April 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 122 (19) , 4708-4717
- https://doi.org/10.1021/ja000386d
Abstract
No abstract availableKeywords
This publication has 28 references indexed in Scilit:
- Fast Experiments for Charge-Density Determination: Topological Analysis and Electrostatic Potential of the Amino AcidsL-Asn,dl-Glu,dl-Ser, andL-ThrAngewandte Chemie International Edition in English, 1999
- Experimental Charge Densities and Intermolecular Interactions: Electrostatic and Topological Analysis of dl-HistidineJournal of the American Chemical Society, 1999
- Illuminating crystallographyNature Structural & Molecular Biology, 1998
- An Experimental and Quantum Chemical Investigation of CO Binding to Heme Proteins and Model Systems: A Unified Model Based on13C,17O, and57Fe Nuclear Magnetic Resonance and57Fe Mössbauer and Infrared SpectroscopiesJournal of the American Chemical Society, 1998
- Iron-57 NMR Chemical Shifts and Mössbauer Quadrupole Splittings in Metalloporphyrins, Ferrocytochrome c, and Myoglobins: A Density Functional Theory InvestigationThe Journal of Physical Chemistry A, 1998
- Solid-State NMR and Density Functional Investigation of Carbon-13 Shielding Tensors in Metal−Olefin ComplexesThe Journal of Physical Chemistry A, 1997
- An antiscatter device for low-temperature crystallographic experiments with imaging platesJournal of Applied Crystallography, 1994
- Minimizing free energy as a direct method for phase determinationActa Crystallographica Section A Foundations of Crystallography, 1992
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- Precision neutron diffraction structure determination of protein and nucleic acid components. VI. The crystal and molecular structure of the amino acid L-asparagine monohydrateActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1972