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678 Newest Publications in journal of physical chemistry a

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Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

29-Apr-2016 | Vlasta Mohaček-Grošev; Jože Grdadolnik; Dušan Hadži, Journal of Physical Chemistry A, 2016

Low temperature Raman spectra of oxalic acid dihydrate (8–300 K) for both the polycrystalline and single crystal phase show strong variation with temperature in the interval from 1200 to 2000 cm–1. Previous low temperature diffraction studies all confirmed the stability of the crystal P21/n phase ...


Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

28-Apr-2016 | Geoffrey P. F. Wood; Alavattam Sreedhara; Jamie M. Moore; John Wang; Bernhardt L. Trout, Journal of Physical Chemistry A, 2016

An assessment of the mechanisms of •OH and •OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the •OH reactions, addition to the pyrrole ...


Electron Paramagnetic Resonance Spectroscopy Investigation of Radical Production by Gold Nanoparticles in Aqueous Solutions Under X-ray Irradiation

28-Apr-2016 | Joan Chang; Ryan D. Taylor; R. Andrew Davidson; Arjun Sharmah; Ting Guo, Journal of Physical Chemistry A, 2016

Nanomaterials can enhance the effect of X-rays, but the mechanisms of enhancement can be complicated. Electron paramagnetic resonance (EPR) was used here to shed light on enhancement mechanisms by detecting the originally proposed physical enhancement of the effect of X-rays by as-made large gold ...


Promoted Electron Transfer along the Newly Formed Bi–O–S Bond in Bi2O(OH)2SO4

22-Apr-2016 | Lu Pang; Fei Teng; Dongfang Yu; Yunxuan Zhao; Qi Xu; Juan Xu; Yifei Zhai, Journal of Physical Chemistry A, 2016

Today, research is increasingly focused on surface control of semiconductors; however, very little is known about the effect of bulk chemical bonds on photoelectrochemistry properties. In this report, Bi2O(OH)2SO4 with and without specific Bi–O–S bonds (WB and WOB) is synthesized via hydrothermal ...


Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications

08-Apr-2016 | Gao-Lei Hou; Marat Valiev; Xue-Bin Wang, Journal of Physical Chemistry A, 2016

Dicarboxylic acids represent an important class of water-soluble organic compounds found in the atmosphere. In this work we are studying properties of dicarboxylic acid homodimer complexes (HO2C(CH2)nCO2–[HO2C(CH2)nCO2H], n = 0–12), as potentially important intermediates in aerosol formation ...


Theoretical Investigation of Water Oxidation on Fully Saturated Mn2O3 and Mn2O4 Complexes

07-Apr-2016 | Amendra Fernando; Tyler Haddock; Christine M. Aikens, Journal of Physical Chemistry A, 2016

Understanding the factors that affect efficiency of manganese oxides as water oxidation catalysts is an essential step toward developing commercially viable electrocatalysts. It is important to understand the performance of the smallest versions of these catalysts, which will in return be ...


The Effect of Water and Bases on the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Sulfuric Acid

31-Mar-2016 | Jonas Elm; Nanna Myllys; Jan-Niclas Luy; Theo Kurtén; Hanna Vehkamäki, Journal of Physical Chemistry A, 2016

We investigate the molecular interaction between sulfuric acid and a C6H8O7 ketodiperoxy acid compound (a proxy for highly oxidized products of, e.g., monoterpene autoxidation) in the presence of water, ammonia, or dimethylamine. The molecular geometries are obtained using density functional ...


Structure and Abundance of Nitrous Oxide Complexes in Earth’s Atmosphere

23-Mar-2016 | Steven R. Salmon; Katrina M. de Lange; Joseph R. Lane, Journal of Physical Chemistry A, 2016

We have investigated the lowest energy structures and binding energies of a series of atmospherically relevant nitrous oxide (N2O) complexes using explicitly correlated coupled cluster theory. Specifically, we have considered complexes with nitrogen (N2–N2O), oxygen (O2–N2O), argon (Ar–N2O), and ...


Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water

17-Mar-2016 | Camilla Calabrese; Qian Gou; Lorenzo Spada; Assimo Maris; Walther Caminati; Sonia Melandri, Journal of Physical Chemistry A, 2016

The rotational spectra of the parent species and of four water isotopologues (−DOH, −HOD, −DOD, and −H18OH) of the adduct 3-fluoropyridine-water have been investigated using pulsed supersonic-jet Fourier-transform microwave spectroscopy. From the rotational constants, the structure of the adduct ...


Rearrangements of a Water Molecule in Both Directions between Two Hydrogen-Bonding Sites of 5-Hydroxyindole Cation: Experimental Determination of the Energy Threshold for the Rearrangement

15-Mar-2016 | Takamasa Ikeda; Kenji Sakota; Hiroshi Sekiya, Journal of Physical Chemistry A, 2016

Rearrangements of a water molecule in both directions between two hydrogen-bonding (H-bonding) sites of the 5-hydroxyindole (5HI) cation was investigated in the gas phase. IR-dip spectra of jet-cooled 5HI-(H2O)1 revealed that two structural isomers, 5HI(OH)-(H2O)1 and 5HI(NH)-(H2O)1, in which a ...


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