The journal of physical chemistry a

the journal of physical chemistry a

The Journal of Physical Chemistry A is a scientific journal which reports research on the chemistry of molecules - including their dynamics, spectroscopykinetics, structure, bondingand quantum chemistry. It is published weekly by the American Chemical Society. Prior to the title was simply Journal of Physical Chemistry.

Owing to the ever-growing amount of research in the area, in the journal was split into Journal of Physical Chemistry A molecular theoretical and experimental physical chemistry and The Journal of Physical Chemistry B solid state, soft matter, liquids, etc.

Beginning inthe latter underwent a further split, with The Journal of Physical Chemistry C now being dedicated to nanotechnologymolecular electronicsand related subjects.

The character Sheldon Cooperin the sitcom The Big Bang Theoryfictionally appeared on the cover of one of the issues. From Wikipedia, the free encyclopedia. Redirected from J. Academic journal. Impact factor. Bibcode : JPCA. Categories : American Chemical Society academic journals English-language journals Physical chemistry journals Weekly journals Publications established in Hidden categories: Articles with short description Weekly journals infobox Pages using infobox journal with unknown parameters.

Namespaces Article Talk. Views Read Edit View history. By using this site, you agree to the Terms of Use and Privacy Policy. April cover. Physical chemistry. Journal homepage.Collage of cover art from recent issues of J. A4— DOI: A23— A7— A5— A31— A22— Including the effects of total angular momentum is essential to determine highly accurate pressure-dependent phenomenological rate coefficients when there are significant changes of rotational constants along the reaction coordinate.

In this work, a deterministic matrix method has been used to solve a completely E,J-resolved two-dimensional master equation 2DME for reaction systems that have many intermediates and many products. The practicality of the method is due to the need to obtain just a few eigenvalues and corresponding eigenvectors.

Three examples are provided in order to test the performance of the implementation. It is found that the impact of rotational energy transfer via collisions on a loose transition state TS is more noticeable than a tight TS.

The calculated results are then compared with those obtained from a recent fixed-J 2DME model. Here, we investigate the detailed pathways by which AB photodegrades by applying UV laser-interfaced mass spectrometry to protonated AB ions. Gas-phase infrared multiple-photon dissociation IRMPD spectra obtained with the free electron laser for infrared experiments, FELIX, — cm—1 are also presented to confirm the geometric structures. The UV gas-phase absorption spectrum 2.

Numerous photofragments i. Analysis of the production spectra of these photofragments reveals that that strong enol to keto photoisomerism is occurring, and that protonation significantly disrupts the stability of the enol UVA active tautomer. Triazaacephenanthrylene TAAP triclinic single crystals show substantial optical anisotropy of absorption and fluorescence.

The maximum effect can be correlated with the direction perpendicular to the plane of chromophores connected in a head-to-tail manner via weak dispersive interactions.

Herein we present a comprehensive study of inter- and intramolecular interactions in the crystal of TAAP enriched with the investigation of aromaticity. Our results show that intramolecular interactions stabilize the overall conformation of the molecule whereas dispersive forces determine the aggregation between TAAP molecules. Optical anisotropy in TAAP crystals was directly correlated with the alignment of the molecular transition dipole moments caused by specific molecular self-assembly.

Hypergolic ionic liquids HILs are a new kind of green rocket fuels, which are used as potential replacements for toxic hydrazine derivatives in liquid bipropellants. These functional HILs can react with oxidizers and release a large amount of heat in a very short time, finally leading to ignition of the propellant system.

Among them, most borohydride-rich HILs were very sensitive to water, but a few special examples displayed good hydrophobicity and remained very stable in air even after a month or more. However, the reasons behind their hydrolytic stability are unclear. In this study, several calculation methods including electrostatic potentials ESPsmolecular orbital energy gaps, and interaction energy were used to explore the water stability of eight typical borohydride-rich HILs.

The obtained results demonstrated that negatively charged anions with high absolute ESP values usually reacted more easily with positively charged water.

Studies on their stepwise hydrolysis mechanism demonstrate that, in the case of all the reactions, the first step is the rate-determining step and high energy barrier values of anions correspond to good hydrophobicity.

This study will help us understand the hydrolysis of borohydride-rich HILs and provide a guide for the development of new HILs with promising properties.

The Journal of Physical Chemistry A

Different initial thermolysis mechanisms are proposed for 1,2,4-triazole and 1,2,3-triazole, the two kinds of triazoles. For nitro-substituted triazoles, more dissociation channels associated with the nitro group have been obtained and found to be competitive with the primary decomposition paths of the triazole skeleton in some cases.

Besides, the effect of the nitro group on the decomposition pattern of the triazole skeleton has been explored, and it has been found that the electron-withdrawing nitro group has an opposite effect on the primary dissociation channels of 1,2,4-triazole derivatives and 1,2,3-triazole derivatives. Two reaction paths are distinguished after the amide DMAlNH2 formation and oligomerization: the intramolecular path and the intermolecular path, both involved with methane elimination.

Our results indicate that under metal organic vapor phase epitaxy condition, for the intramolecular path, MMAlNH 2 is the most probable gas reaction products; for the intermolecular path, both Al NH2 3 and AlNHNH2 2 are the most probable gas reaction products.

We also prove that AlN 2 and AlN 3 clusters are thermodynamically unfavored in the gas phase.Special issue is an effective way for researchers to focus on a hot topic for an in-depth study. If you have a great topic or idea, you can propose a special issue and you will have the opportunity to be the Lead Guest Editor of the special issue. Once your proposal is accepted, you will serve as the Lead Guest Editor.

Working with us as the Lead Guest Editor of your proposed special issue, you will be entitled the following benefits. Publish one paper for free if your special issue finished successfully i. Receive a hard copy of the special issue for free when the special issue is finished successfully if need. Journal Title The journal inside which you want to publish your special issue. Use of this Web site signifies your agreement to the terms and conditions.

American Journal of Physical Chemistry. Special Issues. Editorial Board. Article Processing Charges. Join Us. Contact Us. More Journals. Latest Articles. View All. Special Issue Special issue is an effective way for researchers to focus on a hot topic for an in-depth study. Alireza Heidari. Mohamed Bechir Ben Hamida. Peer Reviewer. Renan Ribeiro. Pu Duan. Hai-Jun Wang. Maria Enrica Di Pietro. Sirajo Abubakar Zauro.

Browse journals by subject. Publication Services. Has a good chance to be promoted to the Editor-in-Chief of the Journal. Cooperate with a group of experienced researchers from all over the world. Description: A words introduction about your special issue.The Journal of Physical Chemistry A is a scientific journal which reports research on the chemistry of molecules - including their dynamics, spectroscopykinetics, structure, bondingand quantum chemistry.

It is published weekly by the American Chemical Society. Prior to the title was simply Journal of Physical Chemistry.

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Owing to the ever-growing amount of research in the area, in the journal was split into Journal of Physical Chemistry A molecular theoretical and experimental physical chemistry and The Journal of Physical Chemistry B solid state, soft matter, liquids, etc. Beginning inthe latter underwent a further split, with The Journal of Physical Chemistry C now being dedicated to nanotechnologymolecular electronicsand related subjects.

Journal of Materials Chemistry A

The character Sheldon Cooperin the sitcom The Big Bang Theoryfictionally appeared on the cover of one of the issues. From Wikipedia, the free encyclopedia. Academic journal.

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Impact factor. Bibcode : JPCA. Categories : American Chemical Society academic journals English-language journals Physical chemistry journals Weekly journals Publications established in Hidden categories: Articles with short description Weekly journals infobox Pages using infobox journal with unknown parameters.

Namespaces Article Talk. Views Read Edit View history. By using this site, you agree to the Terms of Use and Privacy Policy. April cover. Physical chemistry. Journal homepage.Russian Journal of Physical Chemistry A.

the journal of physical chemistry a

Focus on Chemistry offers a comprehensive review of theoretical and experimental research. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.

Russian Journal of Physical Chemistry A is a peer reviewed journal. We use a single blind peer review format. Our team of reviewers includes over experts. The average period from submission to first decision in was 20 days, and that from first decision to acceptance was 50 days. The final decision on the acceptance of an article for publication is made by the Editorial Board.

Journal of Physical Chemistry A

Any invited reviewer who feels unqualified or unable to review the manuscript due to the conflict of interests should promptly notify the editors and decline the invitation. Personal criticism of the authors must be avoided. Reviewers should indicate in a review i any relevant published work that has not been cited by the authors, ii anything that has been reported in previous publications and not given appropriate reference or citation, ii any substantial similarity or overlap with any other manuscript published or unpublished of which they have personal knowledge.

Issue 4, April Rights and permissions.

the journal of physical chemistry a

Springer policies. Latest issue. Volume 94 Issue 4, April View all volumes and issues. Lytkin V. Chernikov P. Tkachenko A. Tarasov L. Kazantsev E. Glazkova E. Verstakov S. Korobkova T. Solonina M. Rodnikova D. This journal has 1 open access article.

Journal of Physical Chemistry A - Wikipedia audio article

View all articles. Explore Volumes and issues Sign up for alerts. Print ISSN The Journal of Physical Chemistry A is a scientific journal which reports research on the chemistry of molecules - including their dynamics, spectroscopy, kinetics, structure, bonding, and quantum chemistry. It is published weekly by the American Chemical Society. Prior to the title was simply Journal of Physical Chemistry.

Owing to the ever-growing amount of research in the area, in the journal was split into Journal of Physical Chemistry A molecular theoretical and experimental physical chemistry and Journal of Physical Chemistry B solid state, soft matter, liquids, Beginning inthe latter underwent a further split, with Journal of Physical Chemistry C now being dedicated to the burgeoning fields of nanotechnology, molecular electronics, and related subjects.

Natural gas and crude oil locked away inside layers of shale, a type of sedimentary rock, is one of the nation's largest and fastest growing energy sources. According to Drew Pomerantz, a scientist at Schlumberger, an oilfield A failing pipe can be tough to spot.

It may cause a puddle, produce another sign of damage, or simply burst before detection. A flooded kitchen or laundry room is messy and inconvenient, but the stakes are much, much higher Not all nanopores are created equal. For starters, their diameters vary between 1 and 10 nanometers nm. There have been more than oil spills worldwide in the past 20 years, polluting oceans and coastlines as well as endangering marine ecology and other wildlife.

Modern silicon-based integrated circuits ICs have reached the practical limits of miniaturisation, while the use of organics can potentially allow the creation of microchip elements as large as a single molecule. Hexagonal-boron nitride is tough, but Rice University scientists are making it easier to get along with. Ionic conduction involves the movement of ions from one location to another inside a material. The ions travel through point defects, which are irregularities in the otherwise consistent arrangement of atoms known as the In most situations, breaking things apart isn't the best way to solve a problem.

However, sometimes the opposite is true if you're trying to characterize complex chemical compounds.

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That's what Sandia National Laboratories This site uses cookies to assist with navigation, analyse your use of our services, and provide content from third parties.Low energy 0.

Electronic excitation and momentum transfer cross section for low energies are reported for the first time. Present differential cross sections show good agreement with previous data in terms of shape, but are significantly higher in magnitude. Apart from low energies, we have also performed high energy calculation eV using spherical complex optical potential formalism. To deal with the molecular nature of present target, we have applied effective potential method in our computation for the first time.

Good consistency can be seen at the overlapping energies of the two calculations. CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. Enhanced sampling techniques and well-tailored collective variables provide a detailed picture of the enthalpic and entropic drivers underscoring the differences in the formation mechanism of carbonic acid in the gas, aqueous and supercritical CO2 phases.

We studied the hydration and the first hydrolysis reaction of U IV and Np IV ions in an aqueous environment, applying a relativistic density functional method together with a recently proposed variant of a continuum solvation model where the solute cavities are constructed with effective atomic radii, based on charge-dependent scaling factors.

In this way, one obtains improved solvation energies of charged species. We demonstrate that solute cavities, constructed with scaled atomic radii as described, permit one to calculate hydrolysis constants of acceptable accuracy.

In consequence, one is also able to estimate free hydration energies of U IV and Np IV in adequate agreement with empirical data. According to the model calculations, U IV is coordinated by 8—9 water molecules, while the preferred coordination number of Np IV is 8. For the highly charged ions under study, the modified solvation model simultaneously yields improved geometries, hydration energies, and hydrolysis constants.

the journal of physical chemistry a

The activation barrier of the reaction was found to be Chemical kinetic calculations have been carried out under pre-equilibrium approximation using transition state theory employing Eckart tunneling, and the rate coefficient was found to be 1. In order to check the reliability of the result, calculations have also been carried out using canonical variational transition state theory employing both zero and small curvature tunneling as well as master equation.

The results obtained from these methods were found to be consistent with that obtained from transition state theory.

The rate coefficient was found to show positive temperature dependence and its rate of change with temperature was found to be very similar for all three methods. Further, pressure dependence of rate coefficient has been checked and it was found that it shows negligible pressure dependence under tropospheric conditions.

In a self-oscillating gel, unidirectional chemical waves generated by the Belousov-Zhabotinsky reaction can drive locomotion, which results from the difference between the push and pull forces in the wavefront and waveback, respectively. In a narrow tube, such a gel is subject not only to the asymmetric force engendered by the propagation of the chemical waves, but also to additional forces originating from the capillary effect in the polymer skeleton.

The ends of a self-oscillating gel in a tube are squeezed unequally during unidirectional motion, causing new waves of higher frequency and ultimately giving rise to reversal of the direction of chemical wave propagation.

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This peculiar phenomenon of a self-oscillating gel in a narrow glass tube results in a non-monotonic evolution of the gel locomotion velocity. The infrared spectra are interpreted and the cluster structures are determined by density functional calculations.

It was found that the energy barriers for abstraction of the central amine H atom, two terminal amine H atoms, and methyl H atoms are: 4. The results reveal that abstraction of the terminal amine H atom to form trans-CH3NHNH radicals is the dominant channel among the different abstraction channels.

At K, the total theoretical H-abstraction rate coefficient, calculated with no adjustable parameters, is 8.

The Journal of Physical Chemistry A Referencing Guide

A, Structural properties and energetics of carbon rings are studied with diffusion Monte Carlo DMC method. Ruthenium II complexes with N-heterocyclic carbenes NHC are commonly used as efficient catalysts in hydrogenation of olefins with simultaneous intramolecular C-H activation. Using the DFT approach we have investigated the entire hydrogenation reaction pathway for four new potential catalysts and ethane, a model substrate.

Our calculations imply that the dissociation of phosphine is the rate-limiting step of hydrogenation, contrary to recent computational results.

We also found that catalysts bearing NHCs with aliphatic and aromatic side groups are energetically favorable over cyclohexyl-substituted NHC. Azobenzene is a prototype molecule with potential applications in molecular switches, solar thermal batteries, sensors, photoresponsive membranes, molecular electronics, data storage and nonlinear optics. Photo and thermal isomerization pathways exhibit different charge transfer character and dipole moments implying that the use of electric fields can be used to modulate the reactivity of azobenzene.

This article examines the differential effect of orientated electric fields on the rotation and inversion thermal and photoisomerization pathways of azobenzene to explore the feasibility of using electric fields in the design of azobenzene-based molecular devices.

In addition, we observed strong-field dipole-inversion effects that qualitatively change the response of the potential energy surface to the applied field and can result in geometric minima that do not exist under field free conditions.

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Acoustic vibrations in plasmonic nanoparticles, monitored by an all-optical means, have attracted significant increasing interest because they provide unique insight into the mechanical properties of these metallic nanostructures.


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