Journal ArticleDOI
The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water
Chang-Guo Zhan,David A. Dixon +1 more
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In this article, the first principle solvation-included electronic structure study of the hydrated electron in water is presented, where the authors compare a variety of candidate electronic structures of the electron and determine its absolute hydration free energy ΔGhyd298(e-).Abstract:
We report the first first-principles solvation-included electronic structure study to energetically compare a variety of candidate structures of the hydrated electron and to determine its absolute hydration free energy ΔGhyd298(e-). The calculated results show that both the thermal motion and bulk solvent effects can qualitatively change the relative thermodynamic stability of different structures of the hydrated electron on the basis of a cluster of a given size, and that the most stable structure in solution is not necessarily the most stable one in the gas phase. For a given number of explicitly included solvent water molecules, the most stable structure in solution reveals a unique feature of the chemical nature of the solvated electron in water, i.e., the electron forms two strong electron−hydrogen bonds of the e-···HO type with the hydrogen-bonded water cluster and two of the hydrogen bonds in the neutral water cluster are broken. On the basis of the most stable structures, the calculated electronic...read more
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Photoconductance and inverse photoconductance in films of functionalized metal nanoparticles
Hideyuki Nakanishi,Kyle J. M. Bishop,Bartlomiej Kowalczyk,Abraham Nitzan,Abraham Nitzan,Emily A. Weiss,Konstantin V. Tretiakov,Mario M. Apodaca,Rafal Klajn,J. Fraser Stoddart,Bartosz A. Grzybowski +10 more
TL;DR: A class of nanoparticle-based materials whose conductivity can either increase or decrease on irradiation with visible light of wavelengths close to the particles’ surface plasmon resonance is described.
Journal ArticleDOI
Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations
Chang-Guo Zhan,David A. Dixon +1 more
TL;DR: A series of first-principles electronic structure calculations have been performed to determine the most stable structures of F-(H2O)n clusters (n = 4, 8, 12, and 16) and the hydration free energy of fluoride anion as discussed by the authors.
Journal ArticleDOI
Brønsted basicity of the air-water interface.
Himanshu Mishra,Shinichi Enami,Robert J. Nielsen,Logan A. Stewart,Michael R. Hoffmann,William A. Goddard,Agustín J. Colussi +6 more
TL;DR: By detecting RCOO−, experiments show the presence of OH− on the aerial side of on pH > 2 water exposed to RCOOH(g), and infer that the outer surface of water is Brønsted neutral at pH ∼3 (rather than at pH 7 as bulk water), a value that matches the isoelectric point of bubbles and oil droplets in independent electrophoretic experiments.
Journal ArticleDOI
Ion-specific effects in the colloid-colloid or protein-protein potential of mean force: Role of salt-macroion van der waals interactions
TL;DR: In this article, Monte Carlo simulations are used to determine how salt identity affects the PMF between colloidal particles or globular proteins in a saline solution, a phenomenon observed experimentally by Hofmeister for aqueous proteins more than 100 years ago.
References
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
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