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611 Newest Publications in journal of physical chemistry a

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Competition Between H2SO4–(CH3)3N and H2SO4–H2O Interactions: Theoretical Studies on the Clusters [(CH3)3N]·(H2SO4)·(H2O)3–7

18-Aug-2015 | Zhen-Zhen Xu; Hong-Jun Fan, Journal of Physical Chemistry A, 2015

The role of the nucleation of sulfuric acid with amines in aerosol formation and its implications for environment is one of the fundamental unsettled questions in atmospheric chemistry. We have investigated the cluster of [(CH3)3N]·(H2SO4)·(H2O)n (n = 3–7) by molecular dynamics to obtain ...


Lack of Aggregation of Molecules on Ice Nanoparticles

18-Aug-2015 | Andriy Pysanenko; Alena Habartová; Pavla Svrčková; Jozef Lengyel; Viktoriya Poterya; Martina Roeselová; Juraj Fedor; ..., Journal of Physical Chemistry A, 2015

Multiple molecules adsorbed on the surface of nanosized ice particles can either remain isolated or form aggregates, depending on their mobility. Such (non)aggregation may subsequently drive the outcome of chemical reactions that play an important role in atmospheric chemistry or astrochemistry. ...


Capture of Hyperthermal CO2 by Amorphous Water Ice via Molecular Embedding

14-Aug-2015 | Grant G. Langlois; Wenxin Li; K. D. Gibson; S. J. Sibener, Journal of Physical Chemistry A, 2015

We present the first study detailing the capture and aggregation of hyperthermal CO2 molecules by amorphous solid water (ASW) under ultra-high vacuum conditions at 125 K, near the amorphous/crystalline transition. Using time-resolved in situ reflection–absorption infrared spectroscopy (RAIRS), ...


A Simple ab Initio Model for the Hydrated Electron That Matches Experiment

14-Aug-2015 | Anil Kumar; Jonathan A. Walker; David M. Bartels; Michael D. Sevilla, Journal of Physical Chemistry A, 2015

Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a ...


Effect of Blue Light on the Electronic and Structural Properties of Bilirubin Isomers: Insights into the Photoisomerization and Photooxidation Processes

14-Aug-2015 | Lucas C. Cardoso; Ranylson M. L. Savedra; Mariana M. Silva; Giovana R. Ferreira; Rodrigo F. Bianchi; Melissa F. Siqueira, Journal of Physical Chemistry A, 2015

The central process of neonatal phototherapy by employing blue light has been attributed to the configurational conversion of (4Z,15Z)-bilirubin to (4Z,15E). Indeed, photoisomerization is the early photochemical event during this procedure. However, in this paper, we show that the bilirubin ...


Properties and Atmospheric Implication of Methylamine–Sulfuric Acid–Water Clusters

31-Jul-2015 | Sha-Sha Lv; Shou-Kui Miao; Yan Ma; Miao-Miao Zhang; Yang Wen; Chun-Yu Wang; Yu-Peng Zhu; Wei Huang, Journal of Physical Chemistry A, 2015

The presence of amines can increase aerosol formation rates. Most studies have been devoted to dimethylamine as the representative of amine; however, there have been a few works devoted to methylamine. In this study, theoretical calculations are performed on CH3NH2(H2SO4)m(H2O)n (m = 0–3, n = ...


Theoretical Investigation of the Reaction Paths of the Aluminum Cluster Cation with Water Molecule in the Gas Phase: A Facile Route for Dihydrogen Release

30-Jul-2015 | Jerzy Moc, Journal of Physical Chemistry A, 2015

The gas-phase reaction of the Al6+ cation with a water molecule is investigated computationally by coupled cluster and density functional theories. Several low-energy paths of the mechanism for dihydrogen production from H2O by the positively charged aluminum cluster are identified. This reaction ...


Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters

30-Jul-2015 | Joseph A. Fournier; Conrad T. Wolke; Mark A. Johnson; Tuguldur T. Odbadrakh; Kenneth D. Jordan; Shawn M. Kathmann; S ..., Journal of Physical Chemistry A, 2015

We review the role that gas-phase, size-selected protonated water clusters, H+(H2O)n, have played in unraveling the microscopic mechanics responsible for the spectroscopic behavior of the excess proton in bulk water. Because the larger (n ≥ 10) assemblies are formed with three-dimensional cage ...


Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ion in Size-Selected [MgSO4Mg(H2O)n=4–11]2+ Clusters

21-Jul-2015 | Joseph W. DePalma; Patrick J. Kelleher; Christopher J. Johnson; Joseph A. Fournier; Mark A. Johnson, Journal of Physical Chemistry A, 2015

Elucidation of the molecular-level mechanics underlying the dissolution of salts is one of the long-standing, fundamental problems in electrolyte chemistry. Here we follow the incremental structural changes that occur when water molecules are sequentially added to the ternary [MgSO4Mg]2+ ionic ...


Ground and Excited States Of OH–(H2O)n Clusters

02-Jul-2015 | David Zanuttini; Benoit Gervais, Journal of Physical Chemistry A, 2015

We present an ab initio study of OH–(H2O)n (n = 1–7) clusters in their lowest three singlet and two triplet electronic states, calculated with the RASPT2 method. Minimum energy structures were obtained by geometry optimization for both (a) the 11Σ+ ground state and (b) the 13Π excited state. From ...


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