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The Journal of Physical Chemistry A is a peer-reviewed journal published by American Chemical Society, covering Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Photochemistry and Electron Transfer Studies. Over its lifetime it has published 42,232 papers, which have received 1,399,166 citations.
| Publisher | American Chemical Society |
|---|---|
| Reference style | Superscript numbered (ACS) Superscript — small raised numerals in the text (1) Smith, A.; Jones, B.; Lee, C. A Representative Article Title. The Journal of Physical Chemistry A 2023, 12, 45–58.
Formats any DOI in The Journal of Physical Chemistry A style. No sign-up. |
| Publishes research in | Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Photochemistry and Electron Transfer Studies Atmospheric chemistry and aerosols Atmospheric Ozone and Climate |
| ISSN | 1089-5639 |
| Citation impact (2-yr) | 2.74 |
| h-index | 287 |
| i10-index | 28,617 |
| Top institutions publishing here | Centre National de la Recherche Scientifique |
| Journal website | pubs.acs.org |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are…
To make practical the molecular dynamics simulation of large scale reactive chemical systems (1000s of atoms), we developed ReaxFF, a force field for reactive systems. ReaxFF uses a general relationship between bond distance and bond order on one hand and between bond order and bond energy on the other hand that leads to proper dissociation…
Molecular dynamics simulations of five water models, the TIP3P (original and modified), SPC (original and refined), and SPC/E (original), were performed using the CHARMM molecular mechanics program. All simulations were carried out in the microcanonical NVE ensemble, using 901 water molecules in a cubic simulation cell furnished with periodic boundary conditions at 298 K. The…
Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual bonding indicators. Because the latter require the crystal orbitals to be constructed from local basis sets, the application of the most popular density-functional theory codes (namely, those based on plane waves…
We describe a global optimization technique using “basin-hopping” in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features that recent work suggests must be present in an energy landscape for efficient relaxation to the global minimum. The transformation associates any point in…
