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603 Newest Publications in journal of physical chemistry a

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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 ...

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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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On the Basicity of 8-Phenylsulfanyl Quipazine Derivatives: New Potential Serotonergic Agents

25-Jun-2015 | T. Pieńko; P. P. Taciak; A. P. Mazurek, Journal of Physical Chemistry A, 2015

A protonation state of serotonergic ligands plays a crucial role in their pharmacological activity. In this research, the basicity of 8-phenylsulfanyl quipazine derivatives as new potential serotonergic agents was studied. The most favorable protonation sites were determined in the gas and ...

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Adsorption and Thermal Processing of Glycolaldehyde, Methyl Formate, and Acetic Acid on Graphite at 20 K

22-Jun-2015 | Daren J. Burke; Fabrizio Puletti; Paul M. Woods; Serena Viti; Ben Slater; Wendy A. Brown, Journal of Physical Chemistry A, 2015

We present the first detailed comparative study of the adsorption and thermal processing of the three astrophysically important C2O2H4 isomers glycolaldehyde, methyl formate, and acetic acid adsorbed on a graphitic grain analogue at 20 K. The ability of the individual molecule to form ...

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Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing

22-Jun-2015 | Diego Cortés-Arriagada; María Paz Oyarzún; Luis Sanhueza; Alejandro Toro-Labbé, Journal of Physical Chemistry A, 2015

The interaction of arsenic(III) onto the tetrahedral Au20 cluster was studied computationally to get insights into the interaction of arsenic traces (presented in polluted waters) onto embedded electrodes with gold nanostructures. Pollutant interactions onto the vertex, edge, or inner gold atoms ...

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Electronically Excited States of Neutral, Protonated α-Naphthol and Their Water Clusters: A Theoretical Study

15-Jun-2015 | Reza Omidyan; Zahra Heidari; Mohammad Salehi; Gholamhassan Azimi, Journal of Physical Chemistry A, 2015

The RI-MP2 and RI-CC2 methods have been employed to determine the potential energy profiles of neutral and protonated α-naphthol, in their individual forms and microhydrated with 1 and 3 water molecules, at different electronic states. According to calculated results, it has been predicted that ...

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Probing the Hydrogen Bonding of the Ferrous–NO Heme Center of nNOS by Pulsed Electron Paramagnetic Resonance

12-Jun-2015 | Andrei V. Astashkin; Li Chen; Bradley O. Elmore; Deepak Kunwar; Yubin Miao; Huiying Li; Thomas L. Poulos; Linda J. R ..., Journal of Physical Chemistry A, 2015

Oxidation of l-arginine (l-Arg) to nitric oxide (NO) by NO synthase (NOS) takes place at the heme active site. It is of current interest to study structures of the heme species that activates O2 and transforms the substrate. The NOS ferrous–NO complex is a close mimic of the obligatory ferric ...

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Assessing the Performance of the Diffusion Monte Carlo Method As Applied to the Water Monomer, Dimer, and Hexamer

05-Jun-2015 | Joel D. Mallory; Sandra E. Brown; Vladimir A. Mandelshtam, Journal of Physical Chemistry A, 2015

The diffusion Monte Carlo (DMC) method is applied to the water monomer, dimer, and hexamer using q-TIP4P/F, one of the most simple empirical water models with flexible monomers. The bias in the time step (Δτ) and population size (Nw) is investigated. For the binding energies, the bias in Δτ ...

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Toward the Prediction of Water Exchange Rates in Magnetic Resonance Imaging Contrast Agents: A Density Functional Theory Study

04-Jun-2015 | Martín Regueiro-Figueroa; Carlos Platas-Iglesias, Journal of Physical Chemistry A, 2015

We present a theoretical investigation of Gd–Owater bonds in different complexes relevant as contrast agents in magnetic resonance imaging (MRI). The analysis of the Ln–Owater distances, electron density (ρBCP), and electron localization function (ELF) at the bond critical points of ...

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Probing the Hydrogen-Bonded Water Network at the Active Site of a Water Oxidation Catalyst: [Ru(bpy)(tpy)(H2O)]2+·(H2O)0–4

01-Jun-2015 | Erin M. Duffy; Brett M. Marsh; Etienne Garand, Journal of Physical Chemistry A, 2015

The infrared spectra of gas-phase mass-selected [Ru(bpy)(tpy)(H2O)]2+·(H2O)0–4 clusters (bpy = 2,2′-bipyridine; tpy = 2,2′:6,2″-terpyridine) in the OH stretching region are reported. These species are formed by bringing the homogeneous water oxidation catalyst [Ru(bpy)(tpy)(H2O]2+ from solution ...

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