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557 Newest Publications in journal of physical chemistry a

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TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nuclear Acids

20-Feb-2015 | Tobias Fahleson; Joanna Kauczor; Patrick Norman; Fabrizio Santoro; Roberto Improta; Sonia Coriani, Journal of Physical Chemistry A, 2015

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200–300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nuclear acids uracil, thymine, and cytosine, using the B3LYP and CAM–B3LYP functionals. Solvent ...


Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy

20-Feb-2015 | Conrad T. Wolke; Fabian S. Menges; Niklas Tötsch; Olga Gorlova; Joseph A. Fournier; Gary H. Weddle; Mark A. Johnson; ..., Journal of Physical Chemistry A, 2015

The strong temperature dependence of the I–·(H2O)2 vibrational predissociation spectrum is traced to the intracluster dissociation of the ion-bound water dimer into independent water monomers that remain tethered to the ion. The thermodynamics of this process is determined using van’t Hoff ...


Insights into the Structures of the Gas-Phase Hydrated Cations M+(H2O)nAr (M = Li, Na, K, Rb, and Cs; n = 3–5) Using Infrared Photodissociation Spectroscopy and Thermodynamic Analysis

19-Feb-2015 | Haochen Ke; Christian van der Linde; James M. Lisy, Journal of Physical Chemistry A, 2015

The hydration of alkali cations yields a variety of structural conformers with varying numbers of water molecules in the first solvation shell. How these ions move from the aqueous phase into biological systems, such as at the entrance of an ion channel, depends on the interplay between competing ...


Effect of Temperature and Pressure on the Kinetics of the Oxygen Reduction Reaction

16-Feb-2015 | Edmund C. M. Tse; Andrew A. Gewirth, Journal of Physical Chemistry A, 2015

Fundamental understanding of the oxygen reduction reaction in aqueous medium at temperatures above 100 °C is lacking due to the practical limitations related to the harsh experimental conditions. In this work, the challenge to suppress water from boiling was overcome by conducting the ...


Structural Progression in Clusters of Ionized Water, (H2O)n=1–5+

21-Jan-2015 | Jonathan D. Herr; Justin Talbot; Ryan P. Steele, Journal of Physical Chemistry A, 2015

Ionized water clusters serve as a model of water-splitting chemistry for energetic purposes, as well as postradiolytic events in condensed-phase systems. Structures, properties, and relative energies are presented for oxidized water clusters, (H2O)n=1–5+, using equation-of-motion coupled-cluster ...


Solvation of Actinide Salts in Water Using a Polarizable Continuum Model

20-Jan-2015 | Narendra Kumar; Jorge M. Seminario, Journal of Physical Chemistry A, 2015

In order to determine how actinide atoms are dressed when solvated in water, density functional theory calculations have been carried out to study the equilibrium structure of uranium plutonium and thorium salts (UO22+, PuO22+, Pu4+, and Th4+) both in vacuum as well as in solution represented by ...


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 ...


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