Derivation of net atomic charges from molecular electrostatic potentials
- 1 April 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (3) , 297-310
- https://doi.org/10.1002/jcc.540110304
Abstract
No abstract availableKeywords
This publication has 22 references indexed in Scilit:
- Representation of the molecular electrostatic potential by atomic multipole and bond dipole modelsJournal of Computational Chemistry, 1988
- Determinations of atomic partial charges for nucleic acid constituents from x-ray diffraction data. I. 2′-Deoxycytidine-5′-monophosphateBiopolymers, 1985
- An approach to computing electrostatic charges for moleculesJournal of Computational Chemistry, 1984
- Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–FJournal of Computational Chemistry, 1983
- Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shapeActa Crystallographica Section A, 1979
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- A neutron diffraction study of the crystal structure of β-D-fructopyranoseActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1977
- Theoretical Determination and Analysis of Electronic Charge DistributionsPhysica Scripta, 1977
- Precision neutron diffraction structure determination of protein and nucleic acid components. XI. Molecular configuration and hydrogen bonding of serine in the crystalline amino acids L-serine monohydrate and DL-serineActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1973
- Partitioning and characterization of molecular charge distributionsJournal of the American Chemical Society, 1971