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648 Newest Publications in journal of physical chemistry a

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Millimeter Wave Spectrum of the Weakly Bound Complex CH2═CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search

20-Nov-2015 | Camilla Calabrese; Annalisa Vigorito; Assimo Maris; Sergio Mariotti; Pantea Fathi; Wolf. D. Geppert; Sonia Melandri, Journal of Physical Chemistry A, 2015

The weakly bound 1:1 complex between acrylonitrile (CH2═CHCN) and water has been characterized spectroscopically in the millimeter wave range (59.6–74.4 GHz) using a Free Jet Absorption Millimeter Wave spectrometer. Precise values of the rotational and quartic centrifugal distortion constants ...


Effect of a Single Water Molecule on the Electronic Absorption by o- and p-Nitrophenolate: A Shift to the Red or to the Blue?

16-Nov-2015 | Jørgen Houmøller; Marius Wanko; Angel Rubio; Steen Brøndsted Nielsen, Journal of Physical Chemistry A, 2015

Many photoactive biomolecules are anions and exhibit ππ* optical transitions but with a degree of charge transfer (CT) character determined by the local environment. The phenolate moiety is a common structural motif among biochromophores and luminophores, and nitrophenolates are good model ...


Vibrational Signature of a Single Water Molecule Adsorbed on Pt(111): Toward a Reliable Anharmonic Description

16-Nov-2015 | David M. Benoit, Journal of Physical Chemistry A, 2015

In this study, we present a thorough benchmarking of our direct anharmonic vibrational variation–perturbation approach for adsorbed molecules on surfaces. We then use our method to describe the vibrational structure of a water molecule adsorbed on a Pt(111) surface and compare our results with ...


Ab Initio Studies of Calcium Carbonate Hydration

12-Nov-2015 | Josue A. Lopez-Berganza; Yijue Diao; Sudhakar Pamidighantam; Rosa M. Espinosa-Marzal, Journal of Physical Chemistry A, 2015

Ab initio simulations of large hydrated calcium carbonate clusters are challenging due to the existence of multiple local energy minima. Extensive conformational searches around hydrated calcium carbonate clusters (CaCO3·nH2O for n = 1–18) were performed to find low-energy hydration structures ...


Photoprotection Mechanism of p-Methoxy Methylcinnamate: A CASPT2 Study

12-Nov-2015 | Xue-Ping Chang; Chun-Xiang Li; Bin-Bin Xie; Ganglong Cui, Journal of Physical Chemistry A, 2015

p-Methoxy methylcinnamate (p-MMC) shares the same molecular skeleton with octyl methoxycinnamate sunscreen. It is recently found that adding one water to p-MMC can significantly enhance the photoprotection efficiency. However, the physical origin is elusive. Herein we have employed multireference ...


Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1–4

09-Nov-2015 | Mingyang Chen; Tjerk P. Straatsma; David A. Dixon, Journal of Physical Chemistry A, 2015

The low energy structures of the (TiO2)n(H2O)m (n ≤ 4, m ≤ 2n) and (TiO2)8(H2O)m (m = 3, 7, 8) clusters were predicted using a global geometry optimization approach, with a number of new lowest energy isomers being found. Water can molecularly or dissociatively adsorb on pure and hydrated TiO2 ...


Effect of Initial Vibrational-State Excitation on Subfemtosecond Photodynamics of Water

06-Nov-2015 | B. Jayachander Rao; A. J. C. Varandas, Journal of Physical Chemistry A, 2015

We discuss the effect of initial vibrational-state excitation on the subfemtosecond photodynamics of water. Photoelectron spectra of Franck–Condon ionization to the 2B1 state of the H2O+ (D2O+) from the ground and several vibrationally excited states of the neutral are reported. Also calculated ...


Effect of Relative Humidity on the OH-Initiated Heterogeneous Oxidation of Monosaccharide Nanoparticles

29-Oct-2015 | Hanyu Fan; Mark R. Tinsley; Fabien Goulay, Journal of Physical Chemistry A, 2015

The OH-initiated heterogeneous oxidation of solid methyl β-d-glucopyranoside nanoparticles (a cellulose oligomer surrogate) is studied in an atmospheric pressure gas flow reactor coupled to an aerosol mass spectrometer. The decay of the solid reactant relative concentration is measured as a ...


Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite

29-Oct-2015 | Xin-Juan Hou; Huiquan Li; Peng He; Shaopeng Li; Qinfu Liu, Journal of Physical Chemistry A, 2015

The present work reports the adsorption mechanisms of aniline and toluene in dry and hydrated montmorillonite (MMT–Na and MMT–Na–W) and tetramethylammonium-cation-modified MMT (MMT–TMA) as determined through density functional theory. These theoretical investigations explicitly demonstrate that ...


Statistical Study of the Memory Effect in Model Natural Gas Hydrate Systems

27-Oct-2015 | Barbara Sowa; Nobuo Maeda, Journal of Physical Chemistry A, 2015

A high pressure automated lag time apparatus (HP-ALTA) was used for the investigation of the controversial memory effect in methane–propane mixed gas hydrates. The instrument can apply a large number of linear cooling ramps to a small volume of sample water under an isobaric condition of up to 15 ...


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