Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
Citations
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Ab initio investigation of FeTi–H system
TL;DR: In this paper, the formation energies of FeTiH x (x = 1 − 6 ) hydrides are systematically investigated on the basis of crystal and electronic structures and structural stability.
Journal ArticleDOI
Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives
TL;DR: In vitro and in vivo anticancer activities of these compounds will be evaluated in future.
Journal ArticleDOI
Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory.
T. S. Chwee,Michael B. Sullivan +1 more
TL;DR: It is shown that the dispersion corrected calculations yield significantly improved adsorption energies and work function shifts that are in good agreement with experimental values.
Journal ArticleDOI
ROY revisited, again: the eighth solved structure
Melissa Tan,Alexander G. Shtukenberg,Shengcai Zhu,Wenqian Xu,Eric Dooryhee,Shane Nichols,Shane Nichols,Michael D. Ward,Bart Kahr,Bart Kahr,Qiang Zhu +10 more
TL;DR: X-ray powder diffraction and crystal structure prediction algorithms were used in synergy to establish the crystal structure of the eighth polymorph of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY), form R05, indicating that ROY polymorphism continues to be a challenge for CSP.
Journal ArticleDOI
Aspects of spontaneous separation of enantiomers in two‐ and three‐dimensional crystals
TL;DR: In this article, a short review provides analogies between spontaneous separation in 3D and recent examples in 2D, showing that spontaneous separation generally depends upon subtle differences in molecular structure.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
Journal ArticleDOI
Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.