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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] Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b12552

Datum: 25.06.2019


[ASAP] Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03063

Datum: 25.06.2019


[ASAP] Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C<sub><bold>3</bold></sub>

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03194

Datum: 25.06.2019


[ASAP] Density Functional Calculations of Electron Paramagnetic Resonance <bold>g</bold>- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin–Orbit Terms

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03979

Datum: 25.06.2019


[ASAP] Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03995

Datum: 25.06.2019


[ASAP] Elucidating the Chemical Dynamics of the Elementary Reactions of the 1-Propynyl Radical (CH<sub>3</sub>CC; X<sup>2</sup>A<sub>1</sub>) with Methylacetylene (H<sub>3</sub>CCCH; X<sup>1</sup>A<sub>1</sub>) and Allene (H<sub>2</sub>CCCH<sub>2</sub>; X<sup>1</sup>A<sub>1</sub>)

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03746

Datum: 25.06.2019


[ASAP] Methane to Methanol Conversion Facilitated by Transition-Metal Methyl and Methoxy Units: The Cases of FeCH<sub>3</sub><sup>+</sup> and FeOCH<sub>3</sub><sup>+</sup>

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04005

Datum: 25.06.2019


[ASAP] Optically Induced Electron Transfer in Mixed-Valence States: A Model Study on Electronic Transitions, Relaxation Dynamics, and Transient Absorption Spectroscopy

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04055

Datum: 25.06.2019


[ASAP] Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping Algorithm

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03188

Datum: 24.06.2019


[ASAP] Organic Enrichment at Aqueous Interfaces: Cooperative Adsorption of Glucuronic Acid to DPPC Monolayers Studied with Vibrational Sum Frequency Generation

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02255

Datum: 24.06.2019


[ASAP] Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b01122

Datum: 24.06.2019


[ASAP] Assignment of Infrared-Active Combination Bands in the Vibrational Spectra of Protonated Molecular Clusters Using Driven Classical Trajectories: Application to N<sub>4</sub>H<sup>+</sup> and N<sub>4</sub>D<sup>+</sup>

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04480

Datum: 24.06.2019


[ASAP] Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M<sub>1</sub>M<sub>2</sub>@Li<sub>20</sub> (M<sub>1</sub>/M<sub>2</sub> = Ti and W)

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b01855

Datum: 21.06.2019


[ASAP] On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02082

Datum: 21.06.2019


[ASAP] Kinetics and Mechanism of the Concurrent Reactions of Hexathionate with S(IV) and Thiosulfate in a Slightly Acidic Medium

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b00276

Datum: 21.06.2019


[ASAP] Stereodynamic Imaging of Bromine Atomic Photofragments Eliminated from 1-Bromo-2-methylbutane Oriented via Hexapole State Selector

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04048

Datum: 20.06.2019


[ASAP] An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric Acid

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03326

Datum: 20.06.2019


[ASAP] Theoretical Estimation of Donor Strength of Common Conjugated Units for Organic Electronics

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03604

Datum: 19.06.2019


[ASAP] Vibronic Coupling and Excitation Transfer in Hydrogen-Bonded Molecular Dimers: A Quantum Dynamical Analysis

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04903

Datum: 19.06.2019


[ASAP] First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02345

Datum: 19.06.2019


[ASAP] Complexes of Zn(II)–Triazoles with CO<sub>2</sub> and H<sub>2</sub>O: Structures, Energetics, and Applications

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03228

Datum: 19.06.2019


[ASAP] Tautomeric Hydrogen Bond in Dimers of Ibuprofen

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02813

Datum: 19.06.2019


[ASAP] Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03713

Datum: 19.06.2019


[ASAP] An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04381

Datum: 18.06.2019


[ASAP] Q<sub><italic toggle="yes">y</italic></sub> and Q<sub><italic toggle="yes">x</italic></sub> Absorption Bands for Bacteriochlorophyll a Molecules from LH2 and LH3

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02877

Datum: 18.06.2019


[ASAP] Tungsten–Ligand Bond Strengths for 2p Elements Including s- and p-Bond Strength Components, A Density Functional Theory and <italic toggle="yes">ab Initio</italic> Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03272

Datum: 18.06.2019


[ASAP] Re©B<sub>8</sub><sup>–</sup> and Re©B<sub>9</sub><sup>–</sup>: New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03942

Datum: 17.06.2019


[ASAP] Discrete Solvent Reaction Field Calculations for One- and Two-Photon Absorptions of Solution-Phase Dimethylaminonitrostilbene Molecule

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04041

Datum: 17.06.2019


[ASAP] Odd–Even Reactivity Variation Due to Dynamical Effects around the Roaming Saddle Points of the Reaction Between C<sub><italic toggle="yes">n</italic></sub><sup>–</sup> Chain (<italic toggle="yes">n</italic> = 2–8) and H<sub>2</sub>

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03435

Datum: 17.06.2019


[ASAP] Prediction of Intramolecular Reorganization Energy Using Machine Learning

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02733

Datum: 17.06.2019


[ASAP] Sub-100 fs Intersystem Crossing to a Metal-Centered Triplet in Ni(II)OEP Observed with M-Edge XANES

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03376

Datum: 15.06.2019


[ASAP] A Quasi-Diabatic Representation of the 1,2<sup>1</sup>A States of Methylamine

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03801

Datum: 15.06.2019


[ASAP] Standard Redox Potentials of Fe(III) Aqua Complexes Included into the Cavities of Cucurbit[<italic toggle="yes">n</italic>]urils (<italic toggle="yes">n</italic> = 6–8): A DFT Forecast

TOC Graphic

The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04053

Datum: 14.06.2019


[ASAP] Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04024

Datum: 14.06.2019


[ASAP] Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02927

Datum: 14.06.2019


[ASAP] Low-Temperature Rate Constants and Product-Branching Ratios for the C(<sup>1</sup>D) + H<sub>2</sub>O Reaction

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03037

Datum: 14.06.2019


[ASAP] Enhancement of Atmospheric Nucleation by Highly Oxygenated Organic Molecules: A Density Functional Theory Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03142

Datum: 14.06.2019


[ASAP] Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04023

Datum: 14.06.2019


[ASAP] Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03715

Datum: 13.06.2019


[ASAP] Competition between Proton Transfer and Proton Isomerization in the N<sub>2</sub> + HOC<sup>+</sup> Reaction on an <italic toggle="yes">Ab Initio</italic>-Based Global Potential Energy Surface

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04115

Datum: 13.06.2019


[ASAP] Bond-Dependent Thole Model for Polarizability and Spectroscopy

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b12011

Datum: 13.06.2019


[ASAP] Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H<sub>2</sub> + Cu(111) and H<sub>2</sub> + Ag(111)

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02914

Datum: 13.06.2019


[ASAP] Remarkably Intricate Raman Spectra of Platinum(II)–Ligand Skeletal Modes in Diamminedihalido Complexes

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03893

Datum: 13.06.2019


[ASAP] Correlated Electronic States of a Few Polycyclic Aromatic Hydrocarbons: A Computational Study

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02196

Datum: 13.06.2019


[ASAP] Structure and Dynamics of the Methane-Propane van der Waals Complex

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02486

Datum: 12.06.2019


[ASAP] Infrared Spectroscopy and Density Functional Theory Investigations of PdTi Heterodimer Reactivity with Carbon Monoxide Isolated in Solid Argon

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03696

Datum: 12.06.2019


[ASAP] Optical Spectroscopy of Small Carbon Clusters from Electron-Impact Fragmentation and Ionization of Fullerene-C<sub>60</sub>

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b03207

Datum: 12.06.2019


[ASAP] FTIR Spectroscopy and DFT Calculations to Probe the Kinetics of ß-Carotene Thermal Degradation

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02327

Datum: 12.06.2019


[ASAP] Radiation-Induced Transformations of C<sub>6</sub>H<sub>6</sub> Molecules in Solid Noble-Gas Matrices: Is Benzene Intrinsically Resistant in Condensed Media?

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b01137

Datum: 12.06.2019


[ASAP] Clean and Efficient Transformation of CO<sub>2</sub> to Isocyanic Acid: The Important Role of Triatomic Cation ScNH<sup>+</sup>

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The Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b02133

Datum: 30.05.2019


 


Category: Current Chemistry Research

Last update: 28.03.2018.






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