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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
 



Multipole Moments in the Effective Fragment Potential Method

Mon, 27 Feb 2017 14:24:52 GMT2017-02-27T14:24:52Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00682
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Rewriting the Story of Excimer Formation in Liquid Benzene

Mon, 27 Feb 2017 14:23:36 GMT2017-02-27T14:23:36Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b01070
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Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2 Reaction

Mon, 27 Feb 2017 12:24:33 GMT2017-02-27T12:24:33Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00722
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First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO2

Fri, 24 Feb 2017 21:14:53 GMT2017-02-24T21:14:53Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00519
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Benchmarking Density Functionals for Chemical Bonds of Gold

Fri, 24 Feb 2017 19:51:31 GMT2017-02-24T19:51:31Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12086
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Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation

Fri, 24 Feb 2017 05:28:37 GMT2017-02-24T05:28:37Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12144
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Experimental and Theoretical Investigations on the Reaction of 1,3-Butadiene with Cl Atom in the Gas Phase

Fri, 24 Feb 2017 16:04:35 GMT2017-02-24T16:04:35Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12227
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Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets

Fri, 24 Feb 2017 14:59:18 GMT2017-02-24T14:59:18Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00162
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Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers

Fri, 24 Feb 2017 14:58:34 GMT2017-02-24T14:58:34Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12099
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Kinetics of Hydrogen Abstraction and Addition Reactions of 3-Hexene by ȮH Radicals

Fri, 24 Feb 2017 14:56:36 GMT2017-02-24T14:56:36Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11499
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Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane

Wed, 22 Feb 2017 19:43:28 GMT2017-02-22T19:43:28Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11761
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Trends in Homolytic Bond Dissociation Energies of Five- and Six-Coordinate Hydrides of Group 9 Transition Metals: Co, Rh, Ir

Wed, 22 Feb 2017 19:31:05 GMT2017-02-22T19:31:05Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11655
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Excimer Formation and Symmetry-Breaking Charge Transfer in Cofacial Perylene Dimers

Tue, 21 Feb 2017 18:37:34 GMT2017-02-21T18:37:34Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12644
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Theoretical Investigation of the Gas-Phase Reaction of CrO+ with Propane

Tue, 21 Feb 2017 16:21:50 GMT2017-02-21T16:21:50Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10909
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Solvation of Uracil and Its Derivatives by DMSO: A DFT-Supported 1H NMR and 13C NMR Study

Tue, 21 Feb 2017 15:06:15 GMT2017-02-21T15:06:15Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00144
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Effects of Relative Humidity and Particle Phase Water on the Heterogeneous OH Oxidation of 2-Methylglutaric Acid Aqueous Droplets

Tue, 21 Feb 2017 12:07:51 GMT2017-02-21T12:07:51Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11606
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Mapping State Space to Quasiclassical Trajectory Dynamics in Coherence-Controlled Nonadiabatic Simulations for Condensed Phase Problems

Mon, 20 Feb 2017 20:17:49 GMT2017-02-20T20:17:49Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10936
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Theoretical Study of the Heterolytic σ Bond Cleavage on the GeO Bond of Germanone. An Insight into the Driving Force from Both Electronic and Dynamical Aspects

Mon, 20 Feb 2017 20:04:00 GMT2017-02-20T20:04:00Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12478
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Properties of Lanthanide Hydroxide Molecules Produced in Reactions of Lanthanide Atoms with H2O2 and H2 + O2 Mixtures: Roles of the +I, +II, +III, and +IV Oxidation States

Mon, 20 Feb 2017 19:10:56 GMT2017-02-20T19:10:56Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12607
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Mechanistic Insight into the Rh(III)-Catalyzed CH Activation of 2-Acetyl-1-Arythydrazines in Water

Mon, 20 Feb 2017 18:17:35 GMT2017-02-20T18:17:35Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b13075
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Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Mon, 20 Feb 2017 05:52:16 GMT2017-02-20T05:52:16Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10933
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In Silico Stark Effect: Determination of Excited-State Polarizabilities of Squaraine Dyes

Fri, 17 Feb 2017 19:26:22 GMT2017-02-17T19:26:22Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12090
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Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters

Fri, 17 Feb 2017 18:20:18 GMT2017-02-17T18:20:18Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11879
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The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces

Fri, 17 Feb 2017 18:19:42 GMT2017-02-17T18:19:42Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b13013
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Infrared Photodissociation Spectroscopy of Heterodinuclear Iron–Zinc and Cobalt–Zinc Carbonyl Cation Complexes

Fri, 17 Feb 2017 15:52:12 GMT2017-02-17T15:52:12Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b13025
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Single-Molecule Fluorescence Spectroscopy of Perylene Diimide Dyes in a γ-Cyclodextrin Film: Manifestation of Photoinduced H-Atom Transfer via Higher Triplet (n, π*) Excited States

Fri, 17 Feb 2017 15:51:52 GMT2017-02-17T15:51:52Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11353
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Calculations of One- and Two-Photon Absorption Spectra for Molecular Metal Chalcogenide Clusters with Electron-Acceptor Ligands

Thu, 16 Feb 2017 20:50:32 GMT2017-02-16T20:50:32Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10955
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Ignition in an Atomistic Model of Hydrogen Oxidation

Thu, 16 Feb 2017 20:11:44 GMT2017-02-16T20:11:44Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00249
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Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations

Thu, 16 Feb 2017 20:01:13 GMT2017-02-16T20:01:13Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12927
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Reaction of O(3P) with C3H6: Yield of the Reaction Products as a Function of Temperature

Thu, 16 Feb 2017 19:04:14 GMT2017-02-16T19:04:14Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12739
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Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method

Thu, 16 Feb 2017 16:18:28 GMT2017-02-16T16:18:28Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12830
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Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure

Thu, 16 Feb 2017 15:13:48 GMT2017-02-16T15:13:48Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12900
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Confinement Effects on the Nuclear Spin Isomer Conversion of H2O

Thu, 16 Feb 2017 13:14:48 GMT2017-02-16T13:14:48Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00893
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SmB6– Cluster Anion: Covalency Involving f Orbitals

Thu, 16 Feb 2017 12:50:09 GMT2017-02-16T12:50:09Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00247
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Noncovalent Interactions Accompanying Encapsulation of Resorcinol within Azacalix[4]pyridine Macrocycle

Wed, 15 Feb 2017 20:03:58 GMT2017-02-15T20:03:58Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12912
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A Quantum Mechanical Study of the k–j and k′–j′ Vector Correlations for the H + LiH → Li + H2 Reaction

Wed, 15 Feb 2017 20:03:13 GMT2017-02-15T20:03:13Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10094
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Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants

Wed, 15 Feb 2017 20:02:53 GMT2017-02-15T20:02:53Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00174
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Computational Study of the Reactions of Chlorine Radicals with Atmospheric Organic Compounds Featuring NHx–π-Bond (x = 1, 2) Structures

Wed, 15 Feb 2017 05:35:44 GMT2017-02-15T05:35:44Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b11418
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Modulation of the La/Lb Mixing in an Indole Derivative: A Position-Dependent Study Using 4-, 5-, and 6-Fluoroindole

Tue, 14 Feb 2017 19:16:47 GMT2017-02-14T19:16:47Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b12605
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Theoretical Investigations of the Chiral Transition of α-Amino Acid Confined in Various Sized Armchair Boron–Nitride Nanotubes

Tue, 14 Feb 2017 05:50:11 GMT2017-02-14T05:50:11Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00079
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Bimolecular Reactions between Dimethylnitramine and Its Radical Decomposition Products

Tue, 14 Feb 2017 15:56:38 GMT2017-02-14T15:56:38Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10773
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Ligand-Promoted Photoreductive Dissolution of Goethite by Atmospheric Low-Molecular Dicarboxylates

Tue, 14 Feb 2017 15:24:11 GMT2017-02-14T15:24:11Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09160
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Photophysical Properties of a Terarylene Photoswitch with a Donor–Acceptor Conjugated Bridging Unit

Tue, 14 Feb 2017 15:07:52 GMT2017-02-14T15:07:52Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b00296
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Structure, Stability, and Properties of Boron Encapsulated Complexes of C60, C59B, and C59N

Tue, 14 Feb 2017 12:10:10 GMT2017-02-14T12:10:10Z

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10649
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Unanticipated Stickiness of α-Pinene

Mon, 13 Feb 2017 16:22:18 GMT2017-02-13T16:22:18Z

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