4,090 research outputs found
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure RID E-4986-2010 RID C-3671-2008
No full textA new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with Linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution. (C) 1999 John Wiley & Sons,Inc
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution RID E-4986-2010
No full textA procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure. (C) 2001 John Wiley & Sons, Inc
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
No full text
PiLa-CS Professional Learning Community - Workshop 2 Resources
No full textDuring the Summer of 2021 and 2022, the Participating in Literacies and Computer Science (PiLa-CS) Research Practice Partnership convened and supported a community of practice to learn more about how to enable better CS teaching for emergent bilinguals. These are materials from Workshop 2 of the PLC.Sponsored by the National Science Foundation under NSF grant CNS-1738645 and DRL-1837446. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation
Translanguaging Pedagogy in CS Ed
No full textEpisode 3: Translanguaging pedagogy in CS Education
This video looks at how multilingual students already use translanguaging in their computer science classes and discusses how CS educators can further support them with translanguaging pedagogy, a framework that prompts teachers to consider their stance, design, and shifts.
Featuring team members from Participating in Literacies and Computer Science (PiLa-CS), https://www.pila-cs.orgEpisode 3: Translanguaging pedagogy in CS Education
This video looks at how multilingual students already use translanguaging in their computer science classes and discusses how CS educators can further support them with translanguaging pedagogy, a framework that prompts teachers to consider their stance, design, and shifts.
Featuring team members from Participating in Literacies and Computer Science (PiLa-CS), https://www.pila-cs.orgSponsored by the National Science Foundation under NSF grant CNS-1738645 and DRL-1837446. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation
PiLa-CS Professional Learning Community - Design Journal Template
No full textDuring the Summer of 2021 and 2022, the Participating in Literacies and Computer Science (PiLa-CS) Research Practice Partnership convened and supported a community of practice to learn more about how to enable better CS teaching for emergent bilinguals. These are materials from from the PLC for a Design Journal to act as a planing template for teachers.Sponsored by the National Science Foundation under NSF grant CNS-1738645 and DRL-1837446. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation
Ionic liquids for electrochemical applications: Correlation between molecular structure and electrochemical stability window
No full textIonic gating has emerged as an effective and versatile tool to tune the charge-carrier density of a material and control its electronic ground state, as well as to develop low-temperature devices such as electrochemical transistors. Ionic liquids are a promising gating agent due to their high thermal- and electrochemical stability for both fundamental and applied research. However, the understanding of the correlation between the molecular structure of ionic liquids and their electrochemical stability is quite limited. For this reason, this study aims at determining the guidelines for synthesizing ionic liquids suitable for their use as electrolytes at low temperatures. A series of twenty-three ionic liquids having various ammonium cations, composed of three ''short chains'' and one ''long chain'', and Tf2N as the anion, were synthesized. Afterwards, their thermal behavior was determined to identify those ionic liquids exhibiting Tg < −50 °C. The anodic and cathodic limits of the selected ionic liquids were measured via linear-sweep voltammetry using an electrochemical transistor configuration, working at −33 °C. Electrochemical windows having absolute values from 2.9 to 5.7 V were measured. Overall, five guidelines were determined from the experimental results: first, the cations influence both cathodic and anodic limits; second, the asymmetric ammonium cations show larger electrochemical stability than symmetric ones; third, the electrochemical stability decreases at the increase of the length of the ''long chain''; fourth, alkyl long chains show a larger anodic limit, but smaller cathodic limit than ether long chains having the same length; fifth, the ether chain with largest electrochemical stability comprises three carbon atoms and one oxygen
Arizona Then and Now: Exploring Arizona's Five Cs Through Photography
No full textabstract: Arizona Then and Now: Exploring Arizona's Five Cs Through Photography is a photographic exploration of the evolution of Arizona's five Cs: cotton, copper, citrus, cattle, and climate. This project first looks to the past to see how these five elements shaped the state of Arizona. Photographs were taken across the valley of these elements, or lack thereof, discovering what Arizona has transformed into in the process. Each chapter of the book begins with a brief history of the element focused on in that chapter, followed by an analytical thought about the photographs taken and how the element has evolved. Each chapter shows two historical photographs followed by a series of photographs taken during the project that the author thought depicted what is seen today. The book ends on a final positive note about how the five Cs are not dead, but soon could be completely taken over. This project was a way for a non-art major to explore the state that she grew up while also challenging herself by more than just taking pictures. The photographs displayed in the book depict a sampling of what the author saw that is left of the five Cs
IR-improved DGLAP-CS QCD parton showers in Pythia8
No full textAbstractWe introduce the recently developed IR-improved DGLAP-CS theory into the showers in Pythia8, as this Monte Carlo event generator is in wide use at LHC. We show that, just as it was true in the IR-improved shower Monte Carlo Herwiri, which realizes the IR-improved DGLAP-CS theory in the Herwig6.5 environment, the soft limit in processes such as single heavy gauge boson production is now more physical in the IR-improved DGLAP-CS theory version of Pythia8. This opens the way to one’s getting a comparison between the actual detector simulations for some of the LHC experiments between IR-improved and unimproved showers as Pythia8 is used in detector simulations at LHC whereas Herwig6.5, the environment of the only other IR-improved DGLAP-CS QCD MC in the literature, Herwiri1.031, is not any longer so used. Our achieving the availability of the IR-improved DGLAP-CS Pythia8 then is an important step in the further development of the LHC precision theory program under development by the author and his collaborators
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