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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 2016 American Chemical Society
 



Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method

Fri, 02 Dec 2016 20:58:39 GMT2016-12-02T20:58:39Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09743
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Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface

Fri, 02 Dec 2016 20:57:31 GMT2016-12-02T20:57:31Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09952
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Quasi-Restricted Orbital Treatment for the Density Functional Theory Calculations of the Spin–Orbit Term of Zero-Field Splitting Tensors

Fri, 02 Dec 2016 15:43:50 GMT2016-12-02T15:43:50Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10253
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Attochemistry of Ionized Halogen, Chalcogen, Pnicogen, and Tetrel Noncovalent Bonded Clusters

Fri, 02 Dec 2016 14:33:46 GMT2016-12-02T14:33:46Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09813
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Conjugation Length Distribution in Poly(p-phenylenevinylene) (PPV) Films

Thu, 01 Dec 2016 05:32:26 GMT2016-12-01T05:32:26Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b08649
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Substrate Sulfoxidation by an Iron(IV)-Oxo Complex: Benchmarking Computationally Calculated Barrier Heights to Experiment

Wed, 30 Nov 2016 21:28:22 GMT2016-11-30T21:28:22Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09765
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Chemical Composition and Properties of the Liquid–Vapor Interface of Aqueous C1 to C4 Monofunctional Acid and Alcohol Solutions

Wed, 30 Nov 2016 16:16:28 GMT2016-11-30T16:16:28Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09261
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Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d8: Experiment and Theory

Wed, 30 Nov 2016 15:10:10 GMT2016-11-30T15:10:10Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09034
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Resolved (v1, v2 = 1) Combination Vibrational States of CF3 Fragments in the Photofragment Translational Spectra of CF3I

Wed, 30 Nov 2016 15:09:21 GMT2016-11-30T15:09:21Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b06988
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Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au9(PH3)83+ and Au9(PPh3)83+

Tue, 29 Nov 2016 20:18:38 GMT2016-11-29T20:18:38Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10063
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Hemibonding between Water Cation and Water

Tue, 29 Nov 2016 05:17:47 GMT2016-11-29T05:17:47Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09905
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Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

Tue, 29 Nov 2016 12:33:36 GMT2016-11-29T12:33:36Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10295
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Dissociation Dynamics and Electronic Structures of Highly Excited Ferrocenium Ions Studied by Femtosecond XUV Absorption Spectroscopy

Mon, 28 Nov 2016 21:22:40 GMT2016-11-28T21:22:40Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09724
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Nearsightedness of Oxygen-Containing Functional Groups

Mon, 28 Nov 2016 14:43:02 GMT2016-11-28T14:43:02Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b08256
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DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordinate Aquomolybdenum Intermediate

Mon, 28 Nov 2016 14:33:31 GMT2016-11-28T14:33:31Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10233
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A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study

Wed, 23 Nov 2016 20:50:16 GMT2016-11-23T20:50:16Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10457
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Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride

Wed, 23 Nov 2016 20:12:12 GMT2016-11-23T20:12:12Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09688
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Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems

Wed, 23 Nov 2016 05:58:54 GMT2016-11-23T05:58:54Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11193
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Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons?

Wed, 23 Nov 2016 16:06:23 GMT2016-11-23T16:06:23Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b07597
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Origin of Acid–Base Catalytic Effects on Formaldehyde Hydration

Wed, 23 Nov 2016 14:59:12 GMT2016-11-23T14:59:12Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b08783
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Theoretical Study of Cu/Mg Core–shell Nanocluster Formation

Tue, 22 Nov 2016 19:16:03 GMT2016-11-22T19:16:03Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09772
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Theoretical Study on the Photoelectron Spectra of Ln(COT)2–: Lanthanide Dependence of the Metal–Ligand Interaction

Tue, 22 Nov 2016 05:04:02 GMT2016-11-22T05:04:02Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10930
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Theoretical ab Initio Study of the Series of N2X+ Cations with X = F, Cl, Br, and I. New Insights on the “Unusual” N2F+ Species

Mon, 21 Nov 2016 19:55:01 GMT2016-11-21T19:55:01Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10471
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Spin Inversion Phenomenon and Two-State Reactivity Mechanism for Direct Benzene Hydroxylation by V4O10 Cluster

Mon, 21 Nov 2016 19:05:53 GMT2016-11-21T19:05:53Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b08666
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Heterogeneous Reactions of Limonene on Mineral Dust: Impacts of Adsorbed Water and Nitric Acid

Mon, 21 Nov 2016 14:36:32 GMT2016-11-21T14:36:32Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09865
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Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase

Mon, 31 Oct 2016 05:56:43 GMT2016-10-31T05:56:43Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b08263
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