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Preview: The Journal of Physical Chemistry A: Latest Articles (ACS Publications)

The Journal of Physical Chemistry A: Latest Articles (ACS Publications)



latest articles published in The Journal of Physical Chemistry A



Copyright: Copyright 2017 American Chemical Society
 



Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion

Mon, 27 Mar 2017 04:44:40 GMT2017-03-27T04:44:40Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00642
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Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Au Surfaces

Mon, 27 Mar 2017 04:44:00 GMT2017-03-27T04:44:00Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01153
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Ab Initio Studies on the Clathrate Hydrates of Some Nitrogen- and Sulfur-Containing Gases

Fri, 24 Mar 2017 19:48:58 GMT2017-03-24T19:48:58Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11850
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Combining the Advantages of Alkene and Azo E–Z Photoisomerizations: Mechanistic Insights into Ketoimine Photoswitches

Fri, 24 Mar 2017 19:07:43 GMT2017-03-24T19:07:43Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01674
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Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations

Fri, 24 Mar 2017 18:06:43 GMT2017-03-24T18:06:43Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12969
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Ammonia Borane Clusters: Energetics of Dihydrogen Bonding, Cooperativity, and the Role of Electrostatics

Fri, 24 Mar 2017 18:06:01 GMT2017-03-24T18:06:01Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01527
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Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60

Fri, 24 Mar 2017 18:05:08 GMT2017-03-24T18:05:08Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01086
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Substituent Correlations Characterized by Hammett Constants in the Spiropyran–Merocyanine Transition

Fri, 24 Mar 2017 18:04:35 GMT2017-03-24T18:04:35Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01248
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Visualizing Intramolecular Vibrational Redistribution in Cyclotrimethylene Trinitramine (RDX) Crystals by Multiplex Coherent Anti-Stokes Raman Scattering

Fri, 24 Mar 2017 14:43:23 GMT2017-03-24T14:43:23Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00069
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Structural and Electronic Properties of Transition-Metal Oxides Attached to a Single-Walled CNT as a Lithium-Ion Battery Electrode: A First-Principles Study

Fri, 24 Mar 2017 14:42:44 GMT2017-03-24T14:42:44Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12904
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Aromaticity of peri- and para-Substituted Naphthalene-1-carbaldehyde. Comparison with 1-Nitronaphthalene

Thu, 23 Mar 2017 17:24:26 GMT2017-03-23T17:24:26Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11926
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Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

Thu, 23 Mar 2017 17:14:03 GMT2017-03-23T17:14:03Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01182
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Application of the Transpiration Method To Determine the Vapor Pressure and Related Physico-Chemical Data of Low Volatile, Thermolabile, and Toxic Organo(thio)phosphates

Wed, 22 Mar 2017 19:44:18 GMT2017-03-22T19:44:18Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01177
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Correction to “Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study”

Wed, 22 Mar 2017 14:59:26 GMT2017-03-22T14:59:26Z

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b02670
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Bridging a Knowledge Gap from Siloxanes to Germoxanes and Stannoxanes. A Theoretical Natural Bond Orbital Study

Wed, 22 Mar 2017 12:33:27 GMT2017-03-22T12:33:27Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01208
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Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations

Wed, 22 Mar 2017 10:24:32 GMT2017-03-22T10:24:32Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11383
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Structural Evolution of Gold Clusters Aun– (n = 21–25) Revisited

Tue, 21 Mar 2017 19:00:37 GMT2017-03-21T19:00:37Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00367
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Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine

Tue, 21 Mar 2017 17:29:45 GMT2017-03-21T17:29:45Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b13112
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Photophysical Dynamics and Relaxation Pathways of Ligand-to-Metal Charge-Transfer States in the 5f1 [Np(VI)O2Cl4]2– Anion

Tue, 21 Mar 2017 12:33:58 GMT2017-03-21T12:33:58Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01029
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Benchmark Study of Density Functional Theory for Neutral Gold Clusters, Aun (n = 2–8)

Tue, 21 Mar 2017 11:03:34 GMT2017-03-21T11:03:34Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11868
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Cavity Ringdown Spectrum of 2-Cyclohexen-1-one in the CO/Alkenyl CC Stretch Region of the S1(n, π*)–S0 Vibronic Band System

Mon, 20 Mar 2017 19:08:01 GMT2017-03-20T19:08:01Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00826
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Uncovering Highly-Excited State Mixing in Acetone Using Ultrafast VUV Pulses and Coincidence Imaging Techniques

Fri, 17 Mar 2017 19:11:44 GMT2017-03-17T19:11:44Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01112
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Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation

Fri, 17 Mar 2017 18:52:43 GMT2017-03-17T18:52:43Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01223
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Modeling of Manganese Atom and Dimer Isolated in Solid Rare Gases: Structure, Stability, and Effect on Spin Coupling

Fri, 17 Mar 2017 04:41:54 GMT2017-03-17T04:41:54Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12444
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Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

Fri, 17 Mar 2017 04:41:48 GMT2017-03-17T04:41:48Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00701
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Relativistic Multireference Quantum Chemical Study of the Electronic Structure of Actinide Trioxide Molecules

Fri, 17 Mar 2017 15:11:08 GMT2017-03-17T15:11:08Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01344
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Infrared Spectra of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory

Fri, 17 Mar 2017 12:04:18 GMT2017-03-17T12:04:18Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11189
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Spin–Orbit Coupling Effects on Ligand-Free Icosahedral Matryoshka Superatoms

Fri, 17 Mar 2017 12:04:02 GMT2017-03-17T12:04:02Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12186
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A New Wavelet Denoising Method for Experimental Time-Domain Signals: Pulsed Dipolar Electron Spin Resonance

Fri, 17 Mar 2017 12:02:40 GMT2017-03-17T12:02:40Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00183
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Effect of Confined Hindrance in Polyphenylbenzenes

Fri, 17 Mar 2017 12:02:20 GMT2017-03-17T12:02:20Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00579
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Influence of Organic Chemicals on Water Molecule Bridges in Soil Organic Matter of a Sapric Histosol

Thu, 16 Mar 2017 19:20:29 GMT2017-03-16T19:20:29Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10207
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Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method

Thu, 16 Mar 2017 19:07:15 GMT2017-03-16T19:07:15Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00859
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Extraction Behaviors of Heavy Rare Earths with Organophosphoric Extractants: The Contribution of Extractant Dimer Dissociation, Acid Ionization, and Complexation. A Quantum Chemistry Study

Thu, 16 Mar 2017 18:54:14 GMT2017-03-16T18:54:14Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01444
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Lumisterol to Tachysterol Photoisomerization in EPA Glass at 77 K. A Comparative Study

Thu, 16 Mar 2017 11:52:32 GMT2017-03-16T11:52:32Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12843
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Effect of Ionic Strength on Solvation Geometries in Aqueous Nitrate Ion Solutions

Thu, 16 Mar 2017 11:46:55 GMT2017-03-16T11:46:55Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12102
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A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction

Wed, 15 Mar 2017 18:27:08 GMT2017-03-15T18:27:08Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00230
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Unanticipated Stickiness of α-Pinene

Mon, 13 Feb 2017 15:22:18 GMT2017-02-13T15:22:18Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12653
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