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Literature DB >> 17444705

Critical analysis and extension of the Hirshfeld atoms in molecules.

Patrick Bultinck¹, Christian Van Alsenoy, Paul W Ayers, Ramon Carbó-Dorca.

Abstract

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these difficulties are mitigated by an alternative, iterative version, of the Hirshfeld partitioning procedure. The iterative scheme ensures that the Hirshfeld definition represents a mathematically proper information entropy, allows the Hirshfeld approach to be used for charged molecules, eliminates arbitrariness in the choice of the promolecule, and increases the magnitudes of the charges. The resulting "Hirshfeld-I charges" correlate well with electrostatic potential derived atomic charges.

Year: 2007 PMID： 17444705 DOI： 10.1063/1.2715563

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

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Cited

55 in total

1. HPAM: Hirshfeld Partitioned Atomic Multipoles.

Authors: Dennis M Elking; Lalith Perera; Lee G Pedersen
Journal: Comput Phys Commun Date: 2012-02-01 Impact factor: 4.390

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Journal: J Chem Theory Comput Date: 2019-06-11 Impact factor: 6.006

3. A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation.

Authors: David Adrian Saez; Esteban Vöhringer-Martinez
Journal: J Comput Aided Mol Des Date: 2015-08-15 Impact factor: 3.686

4. Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction.

Authors: Ying Chen; Bo Gao; Jing-Xiang Zhao; Qing-Hai Cai; Hong-Gang Fu
Journal: J Mol Model Date: 2011-09-01 Impact factor: 1.810

5. New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function.

Authors: Alejandro Morales-Bayuelo; Julio Caballero
Journal: J Mol Model Date: 2015-02-17 Impact factor: 1.810

Critical analysis and extension of the Hirshfeld atoms in molecules.

1. HPAM: Hirshfeld Partitioned Atomic Multipoles.

2. AMOEBA+ Classical Potential for Modeling Molecular Interactions.

3. A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation.

4. Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction.

5. New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function.

6. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study.

7. On the accuracy of population analyses based on fitted densities^.

8. Analysis of molecular and (di)atomic dual-descriptor functions and matrices.

9. Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules.

10. Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?