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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Tuning the formation of MOFs by pH influence: X-ray structural variations and Hirshfeld surface analyses of 2-amino-5-nitropyridine with cadmium chloride
TL;DR: In this paper, the Hirshfeld surface analysis was successfully deployed to visualize and elaborate the similarities and differences in the molecular environments of the two metal-organic frameworks, and the structural diversities of both the complexes reveal that the pH value of the reaction system plays a crucial role in the assembly of MOFs.
Journal ArticleDOI
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
TL;DR: It is demonstrated that only the TS/HI method leads to accurate results for systems where both electrostatic and dispersion interactions are important, as illustrated for Li-intercalated graphite and for molecular adsorption on the surfaces in ionic solids and in the cavities of zeolites.
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On the Possibility of Tuning Molecular Edges To Direct Supramolecular Self-Assembly in Coumarin Derivatives through Cooperative Weak Forces: Crystallographic and Hirshfeld Surface Analyses
TL;DR: In this paper, four organic compounds based on substituted coumarin derivatives were synthesized and characterized by X-ray structural studies with a detailed analysis of Hirshfeld surface and fingerprint plots facilitating a comparison of intermolecular interactions in building different supramolecular architectures.
Journal ArticleDOI
Computational characterization and prediction of metal–organic framework properties
TL;DR: An overview of computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs) to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation is given in this paper.
Journal ArticleDOI
Exploring chemical compound space with quantum-based machine learning
O. Anatole von Lilienfeld,Klaus-Robert Müller,Klaus-Robert Müller,Klaus-Robert Müller,Alexandre Tkatchenko +4 more
TL;DR: In this paper, the authors argue that significant progress in the exploration and understanding of chemical compound space can be made through a systematic combination of rigorous physical theories, comprehensive synthetic data sets of microscopic and macroscopic properties, and modern machine-learning methods that account for physical and chemical knowledge.
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
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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.