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551 Newest Publications in journal of physical chemistry a

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Conformation Dynamics and Polarization Effect of α,α-Trehalose in a Vacuum and in Aqueous and Salt Solutions

29-Dec-2014 | Zigui Kan; Xiufen Yan; Jing Ma, Journal of Physical Chemistry A, 2014

Conformational changes of α,α-trehalose in a vacuum, water, and 0–20 wt % NaCl solutions were investigated by means of molecular dynamics (MD) simulations at different levels of density function theory (DFT) and with fixed-charge nonpolarizable and variable-charge force fields (FFs), ...


Mechanism of the Gaseous Hydrolysis Reaction of SO2: Effects of NH3 versus H2O

24-Dec-2014 | Jingjing Liu; Sheng Fang; Wei Liu; Meiyan Wang; Fu-Ming Tao; Jing-yao Liu, Journal of Physical Chemistry A, 2014

Effects of ammonia and water molecules on the hydrolysis of sulfur dioxide are investigated by theoretical calculations of two series of the molecular clusters SO2-(H2O)n (n = 1–5) and SO2-(H2O)n-NH3 (n = 1–3). The reaction in pure water clusters is thermodynamically unfavorable. The additional ...


Simultaneous Spectral and Temporal Analyses of Kinetic Energies in Nonequilibrium Systems: Theory and Application to Vibrational Relaxation of O–D Stretch Mode of HOD in Water

22-Dec-2014 | Jonggu Jeon; Joon Hyung Lim; Seongheun Kim; Heejae Kim; Minhaeng Cho, Journal of Physical Chemistry A, 2014

A time series of kinetic energies (KE) from classical molecular dynamics (MD) simulation contains fundamental information on system dynamics. It can also be analyzed in the frequency domain through Fourier transformation (FT) of velocity correlation functions, providing energy content of ...


Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex

18-Dec-2014 | Cristina Puzzarini; Malgorzata Biczysko, Journal of Physical Chemistry A, 2014

State-of-the-art quantum-chemical computations have been employed to accurately determine the equilibrium structure and interaction energy of the 2-thiouracil–water complex, thus extending available reference data for biomolecule solvation patterns. The coupled-cluster level of theory in ...


Matrix-Isolation Studies on the Radiation-Induced Chemistry in H2O/CO2 Systems: Reactions of Oxygen Atoms and Formation of HOCO Radical

17-Dec-2014 | Sergey V. Ryazantsev; Vladimir I. Feldman, Journal of Physical Chemistry A, 2014

The radiation-induced transformations occurring upon X-ray irradiation of solid CO2/H2O/Ng systems (Ng = Ar, Kr, Xe) at 8–10 K and subsequent annealing up to 45 K were studied by Fourier transform infrared spectroscopy. The infrared (IR) spectra of deposited matrices revealed the presence of ...


Size-Resolved Infrared Spectroscopic Study of Structural Transitions in Sodium-Doped (H2O)n Clusters Containing 10–100 Water Molecules

17-Dec-2014 | Florian Zurheide; Christoph W. Dierking; Christoph C. Pradzynski; Richard M. Forck; Florian Flüggen; Udo Buck; Thoma ..., Journal of Physical Chemistry A, 2014

In water clusters containing 10–100 water molecules the structural transition takes place between “all surface” structures without internally solvated water molecules to amorphous water clusters with a three dimensionally structured interior. This structural evolution is explored with rigorous ...


Photoreactivity of a Quantum Dot–Ruthenium Nitrosyl Conjugate

15-Dec-2014 | Lilian Pereira Franco; Simone Aparecida Cicillini; Juliana Cristina Biazzotto; Marco A. Schiavon; Alexander Mikhail ..., Journal of Physical Chemistry A, 2014

We describe the use of cadmium telluride quantum dots (CdTe QDs) as antennas for the photosensitization of nitric oxide release from a ruthenium nitrosyl complex with visible light excitation. The CdTe QDs were capped with mercaptopropionic acid to make them water-soluble, and the ruthenium ...


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

14-Dec-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-Dec-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-Dec-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, ...


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