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
More filters
Journal ArticleDOI
First-principle investigations of nitrogen-, boron-, phosphorus-doped graphite electrodes for vanadium redox flow batteries
TL;DR: In this article, a layer of graphene is adopted to represent the surface of a graphite electrode for vanadium redox flow batteries (VRFBs), and the authors investigate the catalytic activity of nitrogen (N), boron (B) and phosphorus (P) doped graphite electrodes for VRFBs via density functional theory calculations.
Journal ArticleDOI
Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite.
Yuta Tsuji,Yasuhiro Kitamura,Masao Someya,Toshihiko Takano,Michio Yaginuma,Kohei Nakanishi,Kazunari Yoshizawa +6 more
TL;DR: Adhesion interaction of epoxy resin with the basal surfaces of h-BN and graphite is investigated with the first-principles density functional theory calculations in conjunction with the dispersion correction, showing that these two interfaces are characterized by almost the same strength of adhesion interaction.
Journal ArticleDOI
Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study
TL;DR: In this article, the geometric structures, stability, and electronic properties of the deposited Si clusters on defective graphenes as well as their potential applications for Li-ion batteries were investigated.
Journal ArticleDOI
Spin densities from subsystem density-functional theory: assessment and application to a photosynthetic reaction center complex model.
TL;DR: A systematic investigation of the spin-density distributions obtained in subsystem DFT calculations for radicals in explicit environments, which includes a small radical in a solvent shell, a π-stacked guanine-thymineradical cation, and a benchmark application to a model for the special pair radical cation.
Journal ArticleDOI
Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions.
TL;DR: This work focused on the identity reaction of the monosubstituted-benzene molecule reacting with hydrogen fluoride using boron trifluoride as the catalyst in the gas phase, and showed that it is the electrostatic interaction that plays the dominant role, while the roles played by exchange-correlation and steric effects are minor but indispensable.
References
More filters
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.