Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Helium atoms (2)
- Three-body (2)
- 5-MeV protons (1)
- Ab initio (1)
- Acetic acid (1)
-
- Acidity (1)
- B-CCD (1)
- Brueckner orbital (1)
- CAS (1)
- Chromophore (1)
- Chromophore formation (1)
- Cluster level (1)
- Dipole-dipole-dipole dispersion (1)
- Electronic states (1)
- Flexible organic detectors (1)
- Fluorescent proteins (1)
- Helium (1)
- Interaction potential (1)
- Linear response theory (1)
- MR-AQCC (1)
- Medical proton therapy (1)
- Multipolar dispersion (1)
- Multireference complete active space (1)
- Orbitals (1)
- Para-benzyne (1)
- Pople correction (1)
- Posttranslational modifications (1)
- Potential energy surface (1)
- Potential surface (1)
- Proton dosimeters (1)
Articles 1 - 6 of 6
Full-Text Articles in Physics
Direct Detection Of 5-Mev Protons By Flexible Organic Thin-Film Devices, Ilaria Fratelli, Andrea Ciavatti, Enrico Zanazzi, Laura Basiricò, Massimo Chiari, Laura Fabbri, John E. Anthony, Alberto Quaranta, Beatrice Fraboni
Direct Detection Of 5-Mev Protons By Flexible Organic Thin-Film Devices, Ilaria Fratelli, Andrea Ciavatti, Enrico Zanazzi, Laura Basiricò, Massimo Chiari, Laura Fabbri, John E. Anthony, Alberto Quaranta, Beatrice Fraboni
Chemistry Faculty Publications
The direct detection of 5-MeV protons by flexible organic detectors based on thin films is here demonstrated. The organic devices act as a solid-state detector, in which the energy released by the protons within the active layer of the sensor is converted into an electrical current. These sensors can quantitatively and reliably measure the dose of protons impinging on the sensor both in real time and in integration mode. This study shows how to detect and exploit the energy absorbed both by the organic semiconducting layer and by the plastic substrate, allowing to extrapolate information on the present and past …
Enhanced Acidity Of Acetic And Pyruvic Acids On The Surface Of Water, Alexis J. Eugene, Elizabeth A. Pillar, Agustín J. Colussi, Marcelo I. Guzman
Enhanced Acidity Of Acetic And Pyruvic Acids On The Surface Of Water, Alexis J. Eugene, Elizabeth A. Pillar, Agustín J. Colussi, Marcelo I. Guzman
Chemistry Faculty Publications
Understanding the acid–base behavior of carboxylic acids on aqueous interfaces is a fundamental issue in nature. Surface processes involving carboxylic acids such as acetic and pyruvic acids play roles in (1) the transport of nutrients through cell membranes, (2) the cycling of metabolites relevant to the origin of life, and (3) the photooxidative processing of biogenic and anthropogenic emissions in aerosols and atmospheric waters. Here, we report that 50% of gaseous acetic acid and pyruvic acid molecules transfer a proton to the surface of water at pH 2.8 and 1.8 units lower than their respective acidity constants pKa …
Water Diffusion In And Out Of The Β-Barrel Of Gfp And The Fast Maturing Fluorescent Protein, Turbogfp, Marc Zimmer, Binsen Li, Ramza Shahid, Paola Peshkepija
Water Diffusion In And Out Of The Β-Barrel Of Gfp And The Fast Maturing Fluorescent Protein, Turbogfp, Marc Zimmer, Binsen Li, Ramza Shahid, Paola Peshkepija
Chemistry Faculty Publications
The chromophore of fluorescent proteins is formed by an internal cyclization of the tripeptide 65SYG67 fragment and a subsequent oxidation. The oxidation is slow – the kinetics of this step is presumably improved in fast maturing GFPs. Water molecules can aid in the chromophore formation. We have used 50ns molecular dynamics simulations of the mature and immature forms of avGFP and TurboGFP to examine the diffusion of water molecules in-and-out of the protein β-barrel. Most crystal structures of GFPs have well-structured waters within hydrogen-bonding distance of Glu222 and Arg96. It has been proposed that they have an important role in …
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
Chemistry Faculty Publications
A state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self-consistent field approach. Electron correlation was included using multireference configuration interaction with singles and doubles, including the Pople correction for size extensivity, multireference averaged quadratic coupled cluster (MR-AQCC) and MR-AQCC based on linear response theory. There is a very high density of electronic states in this diradical system—there are more than 17 states within 7 eV of the ground state including two 3s …
Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra
Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra
Chemistry Faculty Publications
Large basis set ab initio calculations have been carried out for a dense grid of points on the He, potential energy surface. Three-body contributions were extracted at every point, and a number of concise functional representations for the three-body potential surface were then examined. Three-body multipolar dispersion terms and other radial and angular terms were used in the representations, and an assessment of relative importance of the different terms is presented. Combined with a two-body He-He potential, the results of this work should offer a high quality interaction potential for simulations of aggregated helium.
Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra
Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra
Chemistry Faculty Publications
High level ab initio calculations have been carried out to assess the pairwise additivity of potentials in the attractive or well regions of the potential surfaces of clusters of helium atoms. A large basis set was employed and calculations were done at the Brueckner orbital coupled cluster level. Differences between calculated potentials for several interacting atoms and the corresponding summed pair potentials reveal the three‐body and certain higher order contributions to the interaction strengths. Attraction between rare gas atoms develops from dispersion, and so helium clusters provide the most workable systems for analyzing nonadditivity of dispersion. The results indicate that …