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Journal of Physical Chemistry A

Current research reports and chronological list of recent articles..




Part A: Dynamics, Kinetics, Environmental Chemistry, Spectroscopy, Structure, Theory. The international scientific Journal of Physical Chemistry A publishes studies on dynamics, clusters, and excited states; kinetics, and spectroscopy; atmospheric, environmental, and green chemistry; and molecular structure, quantum chemistry, and general theory.

The publisher is the American Chemical Society, ACS. The copyright and publishing rights of specialized products listed below are in this publishing house. This is also responsible for the content shown.

To search this web page for specific words type "Ctrl" + "F" on your keyboard (Command + "F" on a Mac). Then: type the word you are searching for in the window that pops up!

Additional research articles see Current Chemistry Research Articles. Magazines with similar content (physical chemistry):

 - ChemPhysChem.

 - Doklady Physical Chemistry.

 - Faraday Discussions.

 - International Reviews in Physical Chemistry.

 - Journal of Physical Chemistry B.

 - Journal of Physical Chemistry C.

 - Journal of Physical Organic Chemistry.

 - Physical Chemistry Chemical Physics PCCP.

 - Russian Journal of Physical Chemistry A.

 - Russian Journal of Physical Chemistry B.



Journal of Physical Chemistry A - Abstracts



[ASAP] N–H···S Interaction Continues To Be an Enigma: Experimental and Computational Investigations of Hydrogen-Bonded Complexes of Benzimidazole with Thioethers

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01943

Datum: 25.04.2018


[ASAP] Effect of Coulomb Correlation on the Magnetic Properties of Mn Clusters

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00540

Datum: 24.04.2018


[ASAP] Photodissociation of the Cyclopentadienyl Radical at 248 nm

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b11837

Datum: 23.04.2018


[ASAP] The Production of Methane, Acetone, “Cold” CO and Oxygenated Species from IsoPropyl Alcohol in a Non-Thermal Plasma: An In-Situ FTIR Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12297

Datum: 23.04.2018


[ASAP] Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b08966

Datum: 20.04.2018


[ASAP] Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12523

Datum: 20.04.2018


[ASAP] Photoinduced Reactions of Benzophenone in Biaxially Oriented Polypropylene

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01483

Datum: 20.04.2018


[ASAP] Gas-Phase Ion Chemistry of Metalloporphyrin Anions with Molecular Oxygen: Probing the Influence of the Oxidation and Spin State of the Central Transition Metal by Experiment and Theory

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01715

Datum: 20.04.2018


[ASAP] Dissolution Dynamic Nuclear Polarization at Room Temperature Using Photoexcited Triplet Electrons

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01415

Datum: 19.04.2018


[ASAP] Quantum Chemical Calculation of p<italic toggle="yes">K</italic><sub>a</sub>s of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01751

Datum: 19.04.2018


[ASAP] Temperature Dependent Rate Coefficients for the Gas-Phase Reaction of the OH Radical with Linear (L<sub>2</sub>, L<sub>3</sub>) and Cyclic (D<sub>3</sub>, D<sub>4</sub>) Permethylsiloxanes

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01908

Datum: 19.04.2018


[ASAP] Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl<sub>2</sub>O<sub>4</sub>:Ce<sup>3+</sup>

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01913

Datum: 19.04.2018


[ASAP] Electronic Spectra of Cs<sub>2</sub>NaYb(NO<sub>2</sub>)<sub>6</sub>: Is There Quantum Cutting?

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01915

Datum: 19.04.2018


[ASAP] Ultrafast Photodynamics of Cyano-Functionalized [FeFe] Hydrogenase Model Compounds

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00661

Datum: 18.04.2018


[ASAP] Computational Study of Molecular Hydrogen Adsorption over Small (MO<sub>2</sub>)<sub><italic toggle="yes">n</italic></sub> Nanoclusters (M = Ti, Zr, Hf; <italic toggle="yes">n</italic> = 1 to 4)

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12634

Datum: 18.04.2018


[ASAP] Effect of Heterogeneous Chemical Reactions on the Köhler Activation of Aqueous Organic Aerosols

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01276

Datum: 18.04.2018


[ASAP] Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01352

Datum: 18.04.2018


[ASAP] Matrix Isolation and Ab Initio Study on the CHF<sub>3</sub>···CO Complex

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01485

Datum: 18.04.2018


[ASAP] Kinetics of First-Row Transition Metal Cations (V<sup>+</sup>, Fe<sup>+</sup>, Co<sup>+</sup>) with OCS at Thermal Energies

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01841

Datum: 18.04.2018


[ASAP] Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates III: Butylbenzene Isomers (<italic toggle="yes">n</italic>-, <italic toggle="yes">s</italic>-, and <italic toggle="yes">t</italic>-C<sub>14</sub>H<sub>10</sub>)

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01836

Datum: 18.04.2018


[ASAP] OH Radical as a Probe of the Spin Polarizability in 1- and 2-Naphthol

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b11718

Datum: 17.04.2018


[ASAP] Jahn–Teller Effect of the Benzene Radical Cation: A Direct ab Initio Molecular Dynamics Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00292

Datum: 17.04.2018


[ASAP] Structural Identification of 19 Purified Isomers of the OPV Acceptor Material bisPCBM by <sup>13</sup>C NMR and UV–Vis Absorption Spectroscopy and High-Performance Liquid Chromatography

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00713

Datum: 17.04.2018


[ASAP] Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01882

Datum: 17.04.2018


[ASAP] Bonding Properties and Oxidation States of Plutonium in Pu<sub>2</sub>O<sub><italic toggle="yes">n</italic></sub> (<italic toggle="yes">n</italic> = 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12324

Datum: 16.04.2018


[ASAP] Role of Electron-Donating and Electron-Withdrawing Groups in Tuning the Optoelectronic Properties of Difluoroboron–Napthyridine Analogues

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00261

Datum: 16.04.2018


[ASAP] Melting of the Au<sub>20</sub> Gold Cluster: Does Charge Matter?

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12522

Datum: 14.04.2018


[ASAP] Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b11628

Datum: 13.04.2018


[ASAP] Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12710

Datum: 13.04.2018


[ASAP] Insights into 2- and 4(5)-Nitroimidazole Decomposition into Relevant Ions and Molecules Induced by VUV Ionization

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01144

Datum: 13.04.2018


[ASAP] The Evolution of Electronic and Magnetic Properties of the Chain and Sheet Assemblies Based on Planar Tetracoordinate Carbon C<sub>2</sub>Al<sub>4</sub>(CH<sub>3</sub>)<sub>8</sub>

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01599

Datum: 13.04.2018


[ASAP] Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01881

Datum: 13.04.2018


[ASAP] Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b02027

Datum: 13.04.2018


[ASAP] A Universal Integrated Rate Equation for Chemical Kinetics

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b02372

Datum: 13.04.2018


[ASAP] Kinetics of the Gas-Phase O(<sup>1</sup>D) + CO<sub>2</sub> and C(<sup>1</sup>D) + CO<sub>2</sub> Reactions over the 50–296 K Range

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01964

Datum: 12.04.2018


[ASAP] Electronic Resonances of Nucleobases Using Stabilization Methods

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01523

Datum: 12.04.2018


[ASAP] Generalized Electrodiffusion Equation with Fractality of Space–Time: Experiment and Theory

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00188

Datum: 12.04.2018


[ASAP] Mechanism of Charged, Neutral, Mono-, and Polyatomic Donor Ligand Coordination to Perchlorinated Cyclohexasilane (Si<sub>6</sub>Cl<sub>12</sub>)

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b11052

Datum: 12.04.2018


[ASAP] Energetic and Structural Properties of Two Phenolic Antioxidants: Tyrosol and Hydroxytyrosol

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00457

Datum: 11.04.2018


[ASAP] Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00881

Datum: 11.04.2018


[ASAP] Nuclear Quantum Effects and Thermodynamic Properties for Small (H<sub>2</sub>O)<sub>1–21</sub>X<sup>–</sup> Clusters (X<sup>–</sup> = F<sup>–</sup>, Cl<sup>–</sup>, Br<sup>–</sup>, I<sup>–</sup>)

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b00917

Datum: 11.04.2018


[ASAP] Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01256

Datum: 11.04.2018


[ASAP] Exploring Chimeric Calix[4]tetrolarene Molecular Scaffolds: Theoretical Investigations

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01686

Datum: 11.04.2018


[ASAP] Macroion–Solvent Interactions in Charged Droplets

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01404

Datum: 30.03.2018


[ASAP] State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b01851

Datum: 16.03.2018


[ASAP] Molecular and Kinetic Models for High-Rate Thermal Degradation of Polyethylene

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b11180

Datum: 19.02.2018


 


Category: Current Chemistry Research

Last update: 28.03.2018.






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