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528 Newest Publications in journal of physical chemistry a

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Solvation Effects on Chemical Shifts by Embedded Cluster Integral Equation Theory

20-11-2014 | Roland Frach; Stefan M. Kast, Journal of Physical Chemistry A, 2014

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable ...

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Density Functional Theory Study of the Oligomerization of Carboxylic Acids

12-11-2014 | Devis Di Tommaso; Ken L. Watson, Journal of Physical Chemistry A, 2014

We present a density functional theory [M06-2X/6-31+G(d,p)] study of the structures and free energies of formation of oligomers of four carboxylic acids (formic acid, acetic acid, tetrolic acid, and benzoic acid) in water, chloroform, and carbon tetrachloride. Solvation effects were treated using ...

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Hydroxyl Migration in Heterotrimetallic Clusters: An Assessment of Fluxionality Pathways

11-11-2014 | Debashis Adhikari; Krishnan Raghavachari, Journal of Physical Chemistry A, 2014

Water splitting at the unsaturated metal center and subsequent hydroxyl migration are key steps toward successful H2 liberation from cheap and abundant water using transition metal cluster anions. In this report we initiate a theoretical study (DFT) to assess the efficacy of heterometallic cores ...

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Molecular Recognition and Interaction between Uracil and Urea in Solid-State Studied by Terahertz Time-Domain Spectroscopy

11-11-2014 | Jingqi Yang; Shaoxian Li; Hongwei Zhao; Bo Song; Guoxin Zhang; Jianbing Zhang; Yiming Zhu; Jiaguang Han, Journal of Physical Chemistry A, 2014

Using terahertz time-domain spectroscopy characterization, we observe that urea is able to recognize and interact with uracil efficiently even in the solid phase without involving water or solvents. A cocrystal configuration linked by a pair of hydrogen bonds between uracil and urea was formed. ...

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Interpretation of X-ray Absorption Spectra of As(III) in Solution Using Monte Carlo Simulations

07-11-2014 | Jesus Canche-Tello; M. Cristina Vargas; Jorge Hérnandez-Cobos; Iván Ortega-Blake; Amelie Leclercq; Pierre Lorenzo So ..., Journal of Physical Chemistry A, 2014

We performed X-ray absorption spectroscopy measurements on the arsenic K-edge of As(III) in solution under acidic conditions. Extended X-ray absorption fine structure (EXAFS) and X-ray near edge structure (XANES) spectra were compared with theoretical calculations which use local atomic structure ...

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Kinetics of the Oxidation of Iodide Ion by Persulfate Ion in the Critical Water/Bis(2-ethylhexyl) Sodium Sulfosuccinate/n-Decane Microemulsions

04-11-2014 | Handi Yin; Zhongyu Du; Jihua Zhao; Weiguo Shen, Journal of Physical Chemistry A, 2014

In this work, we studied the kinetics of the oxidation of iodide ion by persulfate ion in the critical water/bis(2-ethylhexyl) sodium sulfosuccinate (AOT)/n-decane microemulsions with the molar ratios of water to AOT being 35.0 and 40.8 via the microcalorimetry at various temperatures. It was ...

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Infrared Spectroscopy and Density Functional Theory Investigation of Calcite, Chalk, and Coccoliths—Do We Observe the Mineral Surface?

30-10-2014 | M. P. Andersson; C. P. Hem; L. N. Schultz; J. W. Nielsen; C. S. Pedersen; K. K. Sand; D. V. Okhrimenko; A. Johnsson; ..., Journal of Physical Chemistry A, 2014

We have measured infrared spectra from several types of calcite: chalk, freshly cultured coccoliths produced by three species of algae, natural calcite (Iceland Spar), and two types of synthetic calcite. The most intense infrared band, the asymmetric carbonate stretch vibration, is clearly ...

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Mixing of the Immiscible: Hydrocarbons in Water-Ice near the Ice Crystallization Temperature

27-10-2014 | Antti Lignell; Murthy S. Gudipati, Journal of Physical Chemistry A, 2014

Structural changes in hydrocarbon-doped water-ice during amorphous to crystalline phase conversion are investigated using polycyclic aromatic hydrocarbons (PAHs) as probes. We show that aggregation of impurity molecules occurs due to the amorphous–crystalline transition in ice, especially when ...

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Guided Ion Beam Studies of the Collision-Induced Dissociation of CuOH+(H2O)n (n = 1–4): Comprehensive Thermodynamic Data for Copper Ion Hydration

24-10-2014 | Andrew F. Sweeney; P. B. Armentrout, Journal of Physical Chemistry A, 2014

Threshold collision-induced dissociation (TCID) using a guided ion beam tandem mass spectrometer is performed on CuOH+(H2O)n where n = 1–4. The primary dissociation pathway for the n = 2–4 reactants consists of loss of a single water molecule followed by the sequential loss of additional water ...

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Role of Proton Hopping in Surface Charge Transport on Tin Dioxide As Revealed by the Thermal Dependence of Conductance

21-10-2014 | Robert B. Wexler; Karl Sohlberg, Journal of Physical Chemistry A, 2014

The presence of water on an oxide surface can dramatically alter its electrical properties with important consequences for electrical measurements by scanning probe microscopy, and for the use of semiconducting oxides in sensing applications. Here, the thermal dependence of the conductance of tin ...

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