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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Systematic study of the parameters determining stockholder charges
TL;DR: In this paper, the basis set dependence, the effect of the atomic spectroscopic state and electron correlation upon stockholder charges are investigated, and the stockholder recipe to calculate atomic charges requires the definition of the so-called promolecule density, defined in terms of the densities of the atoms of the molecule which are determined by their spectroscopy state and the level of theory used.
Journal ArticleDOI
Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
TL;DR: The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins.
Journal ArticleDOI
Iron versus Ruthenium: Dramatic Changes in Electronic Structure Result from Replacement of One Fe by Ru in [{Cp*(dppe)Fe}-CC-CC-{Fe(dppe)Cp*}]n+ (n = 0, 1, 2)
Michael I. Bruce,Karine Costuas,Thomas Davin,Benjamin G. Ellis,Jean-Francois Halet,Claude Lapinte,Paul J. Low,Mark E. Smith,Brian W. Skelton,Loïc Toupet,Allan H. White +10 more
TL;DR: In this article, the reactions of FeCl(dppe)Cp* and Ru(C⋮CCCH)L2Cp‘ with Na[BPh4] and 1,8-diazabicyclo[5.4.0]undec-7-ene (dbu; 2 equiv) in a mixed thf/NEt3 solvent were investigated.
Journal ArticleDOI
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
Tomáš Bučko,Tomáš Bučko,Sébastien Lebègue,Sébastien Lebègue,Tim Gould,János G. Ángyán,János G. Ángyán +6 more
TL;DR: The energy and gradient expressions for the many-body dispersion scheme (MBD@rsSCS) of Ambrosetti et al (2014 J. Chem. Phys. 140 18A508) needed for an efficient implementation of the method for systems under periodic boundary conditions are reported.
Journal ArticleDOI
The generalized invariom database (GID)
Birger Dittrich,Christian B. Hübschle,Kevin Pröpper,Fabian Dietrich,T. Stolper,Julian J. Holstein +5 more
TL;DR: Modifications improve ease of use and success rates of automatic geometry-based scattering-factor assignment, especially in condensed hetero-aromatic ring systems, making the approach well suited to replace the IAM for structures of organic molecules.
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.