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
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Ligand K-edge x-ray absorption spectroscopy: Covalency of ligand-metal bonds
TL;DR: The ligand K-edge probes the ligand 1s → valence np transitions as discussed by the authors and quantifies the amount of ligand character in the metal d orbitals, hence the covalency of the ligands-metal bond.
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A benchmark for non-covalent interactions in solids
TL;DR: The recently implemented exchange-hole dipole moment (XDM) model is compared with other approaches in the literature to find that XDM roughly doubles the accuracy of DFT-D2 and non-local functionals in computed lattice energies while, at the same time, predicting cell geometries within less than 2% of the experimental result on average.
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The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
TL;DR: Diabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of model potential energy surfaces to the modern proliferation of methods for computing these elusive states as mentioned in this paper.
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Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
TL;DR: In this article, the DDEC6 method reproduces important chemical, theoretical, and experimental properties across an extremely broad range of material types including small and large molecules, organometallics, nanoclusters, porous solids, nonporous solids and solid surfaces.
Journal ArticleDOI
Representing potential energy surfaces by high-dimensional neural network potentials.
TL;DR: The basic methodology of high-dimensional NNPs will be presented with a special focus on the scope and the remaining limitations of this approach, e.g. for addressing problems in materials science, for investigating properties of interfaces, and for studying solvation processes.
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.
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Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
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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.