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582 Newest Publications in journal of physical chemistry a

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Hydration Enthalpies of Ba2+(H2O)x, x = 1–8: A Threshold Collision-Induced Dissociation and Computational Investigation

09-Apr-2015 | Oscar W. Wheeler; Damon R. Carl; Theresa E. Hofstetter; P. B. Armentrout, Journal of Physical Chemistry A, 2015

The sequential bond dissociation energies (BDEs) of Ba2+(H2O)x complexes, where x = 1–8, are determined using threshold collision-induced dissociation (TCID) in a guided ion beam tandem mass spectrometer. The electrospray ionization source generates complexes ranging in size from x = 6 to x = 8 ...

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Theoretical Study on the Microhydration of Atmospherically Important Carbonyl Sulfide in Its Neutral and Anionic Forms: Bridging the Gap between the Bulk and Finite Size Microhydrated Cluster

07-Apr-2015 | Saptarsi Mondal; Avula Uday Teja; Prashant Chandra Singh, Journal of Physical Chemistry A, 2015

Carbonyl sulfide (OCS) is the most abundant and stable sulfur-containing triatomic gas present in the atmosphere that plays an important role in aerosol formation. Structure, energetics, and photoelectron spectral properties of the microhydrated OCS in its neutral and anionic forms have been ...

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Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

31-Mar-2015 | Branko Ruscic, Journal of Physical Chemistry A, 2015

Active Thermochemical Tables (ATcT) thermochemistry for the sequential bond dissociations of methane, ethane, and methanol systems were obtained by analyzing and solving a very large thermochemical network (TN). Values for all possible C–H, C–C, C–O, and O–H bond dissociation enthalpies at 298.15 ...

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Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains

31-Mar-2015 | Yefei Wang; Jia Wang; Lishan Yao, Journal of Physical Chemistry A, 2015

Parallel and T-shaped stacking interactions of the peptide plane with polar and ionizable amino acid side chains (including aspartic/glutamic acid, asparagine/glutamine, and arginine) are investigated using the quantum mechanical MP2 and CCSD computational methods. It is found that the ...

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Carboxylic Acid Catalyzed Hydration of Acetaldehyde

23-Mar-2015 | Heather A. Rypkema; Amitabha Sinha; Joseph S. Francisco, Journal of Physical Chemistry A, 2015

Electronic structure calculations of the pertinent stationary points on the potential energy surface show that carboxylic acids can act effectively as catalysts in the hydration of acetaldehyde. Barriers to this catalyzed process correlate strongly with the pKa of the acid, providing the ...

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Theoretical Study on Structures and Bond Properties of NpO2m+ Ions and NpO2(H2O)nm+ (m = 1–2, n = 1–6) Complexes in the Gas Phase and Aqueous Solution

19-Mar-2015 | Yao-Peng Yin; Chen-Zhong Dong; Xiao-Bin Ding, Journal of Physical Chemistry A, 2015

The equilibrium structures, vibrational frequencies, and bond characteristics of NpO2m+ ions and NpO2(H2O)nm+ (m = 1–2, n = 1–6) complexes have been studied by carrying out ab initio calculations in the gas phase and aqueous solution. The geometries have been obtained at the B3LYP level with the ...

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Boundary Condition Effects on the Dynamic and Electric Properties of Hydration Layers

18-Mar-2015 | Balasubramanian Chandramouli; Costantino Zazza; Giordano Mancini; Giuseppe Brancato, Journal of Physical Chemistry A, 2015

Water solvation has a central role in several biochemical processes ranging from protein folding to biomolecular recognition and enzyme catalysis. Because of its importance, the structure and dynamics of hydration layers around biological macromolecules have been the targets of a great number of ...

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Ab Initio Water Pair Potential with Flexible Monomers

16-Mar-2015 | Piotr Jankowski; Garold Murdachaew; Robert Bukowski; Omololu Akin-Ojo; Claude Leforestier; Krzysztof Szalewicz, Journal of Physical Chemistry A, 2015

A potential energy surface for the water dimer with explicit dependence on monomer coordinates is presented. The surface was fitted to a set of previously published interaction energies computed on a grid of over a quarter million points in the 12-dimensional configurational space using ...

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Prediction of the pKa’s of Aqueous Metal Ion +2 Complexes

16-Mar-2015 | Virgil E. Jackson; Andrew R. Felmy; David A. Dixon, Journal of Physical Chemistry A, 2015

Aqueous metal ions play an important role in many areas of chemistry. The acidities of [Be(H2O)4]2+, [M(H2O)6]2+, M = Mg2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+, and [M(H2O)n]2+, M = Ca2+ and Sr2+, n = 7 and 8, complexes have been predicted using density functional theory, ...

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The Molecular Structure of Aqueous Hg(II)-EDTA As Determined by X-ray Absorption Spectroscopy

13-Mar-2015 | Sara A. Thomas; Jean-François Gaillard, Journal of Physical Chemistry A, 2015

The widespread presence and persistence of ethylenediaminetetraacetic acid (EDTA) in aquatic environments can lead to the formation of metal–EDTA complexes that influence metal bioavailability and mobility. Recently, the Hg(II)-EDTA complex was observed to slightly promote the biouptake of Hg(II) ...

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