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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A combined electrochemical, molecular dynamics, quantum mechanics and XPS analysis of the mild steel surface protected by a complex film composed of neodymium (III) and benzimidazole
TL;DR: A mixture of Neodymium (III) nitrate (Nd) and Benzimidazole (Bi) was used for effective mild steel corrosion rate reduction in the sodium chloride solution.
Journal ArticleDOI
Fe- and Co-P4-embedded graphenes as electrocatalysts for the oxygen reduction reaction: theoretical insights.
TL;DR: Comprehensive density functional theory computations have revealed that the Fe- and Co-P4 moiety-embedded graphenes possess good stability and high chemical reactivity for O2 activation, thus facilitating the subsequent ORR steps, and a more efficient 4e pathway in both acidic and alkaline media is more energetically favorable.
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Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: In this paper, the authors computed stationary points on the potential energy surface for the reactions of F− and Cl− with CH3 CH2F and CH3CH2Cl with fully self-consistent fields and Gaussian basis functions.
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Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics
TL;DR: The advances made since in improving the rigor and robustness of initial FFs are discussed, and a “recipe” of terms describing the physics of inter and intramolecular interactions whose inclusion in FFs would significantly improve the understanding of the energetics and dynamics of biomolecular systems resulting from molecular dynamics and other energy based simulations are proposed.
Journal ArticleDOI
Chemical reactivity indices for the complete series of chlorinated benzenes: solvent effect.
TL;DR: A multiphilic descriptor is proposed in this study to explore the nature of attack at a particular site in a molecule and the importance of the electrophilicity index in the prediction of the reactivity/toxicity of the complete series of chlorobenzenes is demonstrated.
References
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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.