To use all functions of this page, please activate cookies in your browser.
My watch list
my.chemeurope.com
my.chemeurope.com
With an accout for my.chemeurope.com you can always see everything at a glance – and you can configure your own website and individual newsletter.
- My watch list
- My saved searches
- My saved topics
- My newsletter
452 Newest Publications in journal of physical chemistry a
rss
matching the following criteria
Solvent Effect on the Stokes Shift and on the Nonfluorescent Decay of the Daidzein Molecular System
17-05-2013 | Yoelvis Orozco-Gonzalez; Carlos Bistafa; Sylvio Canuto, Journal of Physical Chemistry A, 2013
The flavonoids have been the target of several experimental works due to its influence in the human health as antioxidant elements. The fluorescence properties of these compounds have been widely studied due to the large Stokes shifts experimentally observed and the variety of processes that ...
Carbon Dioxide Clathrate Hydrates: Selective Role of Intermolecular Interactions and Action of the SDS Catalyst
16-05-2013 | M. Albertí; F. Pirani; A. Laganà, Journal of Physical Chemistry A, 2013
The ability of a single sodium dodecyl sulfate (SDS) molecule to promote the formation of CO2 clathrate hydrates in water (as it does for methane) has been investigated at the microscopic level. For this purpose, the components of the related force field were carefully formulated and ...
Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects
16-05-2013 | Helena W. Qi; Hannah R. Leverentz; Donald G. Truhlar, Journal of Physical Chemistry A, 2013
This work presents a new fragment method, the electrostatically embedded many-body expansion of the nonlocal energy (EE-MB-NE), and shows that it, along with the previously proposed electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), produces accurate results ...
How Well Can Parametrized and Parameter-Free Double-Hybrid Approximations Predict Response Properties of Hydrogen-Bonded Systems? Dipole Polarizabilities of Water Nanoclusters as a Working Model
15-05-2013 | Mojtaba Alipour, Journal of Physical Chemistry A, 2013
The development of double-hybrid (DH) density functional approximations has been a crucial ingredient in the success of density functional theory (DFT). To further extend the range of applicability of these approximations, their suitability for investigating the response of hydrogen-bonded ...
Spectroscopic and Computational Characterization of the HCO···H2O Complex
15-05-2013 | Qian Cao; Slawomir Berski; Markku Räsänen; Zdzislaw Latajka; Leonid Khriachtchev, Journal of Physical Chemistry A, 2013
The complexes of HCO with water are prepared in a Kr matrix and characterized by IR spectroscopy with the aid of ab initio calculations. The calculations at the UCCSD(T)/aug-cc-pVTZ level of theory predict three structures of the HCO...H2O complex. In the “linear” structure I, a hydrogen atom ...
A Clock Reaction Based on Molybdenum Blue
15-05-2013 | Ulrich Neuenschwander; Arnaldo Negron; Klavs F. Jensen, Journal of Physical Chemistry A, 2013
Clock reactions are rare kinetic phenomena, so far limited mostly to systems with ionic oxoacids and oxoanions in water. We report a new clock reaction in cyclohexanol that forms molybdenum blue from a noncharged, yellow molybdenum complex as precursor, in the presence of hydrogen peroxide. ...
Effects of NOy Aging on the Dehydration Dynamics of Model Sea Spray Aerosol
14-05-2013 | Ephraim Woods, III; Kevin D. Heylman; Amanda K. Gibson; Adam P. Ashwell; Sean R. Rossi, Journal of Physical Chemistry A, 2013
The reactions of NOy species in the atmosphere with sea spray aerosol replace halogen anions with nitrate. These experiments show the effect of increasing the nitrate content of model sea spray aerosol particles on the morphology changes and the phase transitions driven by changes in relative ...
Impact of Water on the Cis–Trans Photoisomerization of Hydroxychalcones
13-05-2013 | Yoann Leydet; Pinar Batat; Gediminas Jonusauskas; Sergey Denisov; João Carlos Lima; A. Jorge Parola; Nathan D. McCle ..., Journal of Physical Chemistry A, 2013
The photochromism of a 2-hydroxychalcone has been studied in CH3CN and H2O/CH3OH (1/1, v/v), as well as in analogous deuterated solvents using steady-state (UV–vis absorption, 1H and 13C NMR) and time-resolved (ultrafast transient absorption and nanosecond flow flash photolysis) ...
Solvent Effect and Hydrogen Bond Interaction on Tautomerism, Vibrational Frequencies, and Raman Spectra of Guanine: A Density Functional Theoretical Study
13-05-2013 | Li-Juan Yu; Ran Pang; Sha Tao; Hong-Tao Yang; De-Yin Wu; Zhong-Qun Tian, Journal of Physical Chemistry A, 2013
Stable structures and Raman spectra of guanine have been investigated by density functional theory (DFT). Focusing on solvent effect and hydrogen bonding interaction, we have calculated the two keto-amino tautomers G17K and G19K as well as their guanine–water complexes and tetramers. The ...
Vibrational Excitation and Product Branching Ratios in Dissociation of the Isotopologs of H3O: Experiment and Theory
13-05-2013 | Jennifer E. Mann; Zhen Xie; John D. Savee; Joel M. Bowman; Robert E. Continetti, Journal of Physical Chemistry A, 2013
The dissociation dynamics of the Rydberg radical H3O and the deuterated isotopologs have been studied by dissociative charge exchange of H3O+ with Cs. Center-of-mass kinetic energy release distributions were measured with a fast-beam translational spectrometer and compared with direct ...
Netmeeting
