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544 Newest Publications in journal of physical chemistry a

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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

14-12-2014 | Ka Un Lao; John M. Herbert, Journal of Physical Chemistry A, 2014

We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent interactions. These methods combine an efficient, iterative, monomer-based approach to computing many-body polarization interactions with a two-body version of symmetry-adapted perturbation theory (SAPT). The ...


Including Thermal Disorder of Hydrogen Bonding to Describe the Vibrational Circular Dichroism Spectrum of Zwitterionic l-Alanine in Water

11-12-2014 | Ednilsom Orestes; Carlos Bistafa; Roberto Rivelino; Sylvio Canuto, Journal of Physical Chemistry A, 2014

The vibrational circular dichroism (VCD) spectrum of l-alanine amino acid in aqueous solution in ambient conditions has been studied. The emphasis has been placed on the inclusion of the thermal disorder of the solute–solvent hydrogen bonds that characterize the aqueous solution condition. A ...


Solid/Liquid Phase Diagram of the Ammonium Sulfate/Succinic Acid/Water System

11-12-2014 | Christian S. Pearson; Keith D. Beyer, Journal of Physical Chemistry A, 2014

We have studied the low-temperature phase diagram and water activities of the ammonium sulfate/succinic acid/water system using differential scanning calorimetry and infrared spectroscopy of thin films. Using the results from our experiments, we have mapped the solid/liquid ternary phase diagram, ...


Conditions for Critical Effects in the Mass Action Kinetics Equations for Water Radiolysis

10-12-2014 | Richard S. Wittman; Edgar C. Buck; Edward J. Mausolf; Bruce K. McNamara; Frances N. Smith; Chuck Z. Soderquist, Journal of Physical Chemistry A, 2014

We report on a subtle global feature of the mass action kinetics equations for water radiolysis that results in predictions of a critical behavior in H2O2 and associated radical concentrations. While radiolysis kinetics have been studied extensively in the past, it is only in recent years that ...


Further Evidence for Charge Transfer Complexes in Brown Carbon Aerosols from Excitation–Emission Matrix Fluorescence Spectroscopy

05-12-2014 | Sabrina M. Phillips; Geoffrey D. Smith, Journal of Physical Chemistry A, 2014

The light-absorbing fraction of organic molecules in ambient aerosols, known as “brown carbon,” is an important yet poorly characterized component. Despite the fact that brown carbon could alter the radiative forcing of aerosols significantly, identification of specific chromophores has remained ...


Helium Nanodroplet Study of the Hydrogen-Bonded OH Vibrations in HCl–H2O Clusters

05-12-2014 | Julia Zischang; Dmitry Skvortsov; Myong Yong Choi; Ricardo A. Mata; Martin A. Suhm; Andrey F. Vilesov, Journal of Physical Chemistry A, 2014

Mixed (HCl)N(H2O)M clusters have been assembled in He droplets from the constituting molecules. Spectra of the clusters were obtained in the range of hydrogen-bonded OH vibrations (3100–3700 cm–1) by infrared laser depletion spectroscopy. The observed bands were assigned to cyclic hydrogen-bonded ...


Ion-Specific Solvation Water Dynamics: Single Water versus Collective Water Effects

04-12-2014 | Klaus F. Rinne; Stephan Gekle; Roland R. Netz, Journal of Physical Chemistry A, 2014

Recent femtosecond-resolved spectroscopy experiments demonstrate the single-water orientational dynamics in the first solvation shell around monatomic ions to be slowed down. In contrast, dielectric spectroscopy experiments exhibit a blue shift of the water dielectric relaxation time with rising ...


Electronic Structure and Vibrational Mode Study of Nafion Membrane Interfacial Water Interactions

03-12-2014 | Joseph Kabrane; Adelia J. A. Aquino, Journal of Physical Chemistry A, 2014

The structural, energetic, and mid-infrared spectral properties of water clusters interacting with a model perfluorosulfonate (Nafion) ionomer segment have been investigated by means of quantum chemical calculations. Density functional theory calculations were conducted to model interfacial water ...


A Theoretical Study on Trivalent Europium: From the Free Ion to the Water Complex

01-12-2014 | Christof Holzer; Anna M. Wernbacher; Jan M. Senekowitsch; Karl Gatterer; Anne-Marie Kelterer, Journal of Physical Chemistry A, 2014

The energy levels within the 7F and 5D manifolds of trivalent europium were computed for the free ion and in the crystal field of 6–9 water molecules. Fully relativistic Kramers pairs configuration interaction (KRCI) calculations were performed with different correlation spaces for the free ion, ...


High-Resolution Mass Spectrometry and Molecular Characterization of Aqueous Photochemistry Products of Common Types of Secondary Organic Aerosols

01-12-2014 | Dian E. Romonosky; Alexander Laskin; Julia Laskin; Sergey A. Nizkorodov, Journal of Physical Chemistry A, 2014

This work presents a systematic investigation of the molecular level composition and the extent of aqueous photochemical processing in different types of secondary organic aerosol (SOA) from biogenic and anthropogenic precursors including α-pinene, β-pinene, β-myrcene, d-limonene, α-humulene, ...


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