V: Spectroscopy, Structure and Dynamics I
FOCUS · CC02 · ID: 2154586
Presentations
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Unlocking Insights from Telescope Data: Advancements and Challenges in Characterizing Extrasolar Atmospheres
ORAL · Invited
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Presenters
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Ehsan Gharib Nezhad
- NASA Ames Research Center
Authors
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Ehsan Gharib Nezhad
- NASA Ames Research Center
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Solvent induced red-shifts in the IR absorption of the O-H stretch vibration of para substituted phenols hydrogen-bonded to various bases
ORAL
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Publication: 1. P. M Kiefer, E. Pines, D. Pines, J. T., Hynes
Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach. J Phys Chem B. 118 (2014) 8330-8351., Jul 17; 118(28):8330-51. doi: 10.1021/jp501815j. Epub 2014 June 30.
2. S. Keinan, D. Pines, P.M. Kiefer, J.T. Hynes, E. Pines, Solvent-Induced O-H Vibration Red-Shifts of Oxygen-Acids in Hydrogen-Bonded O-H···Base Complexes. J. Phys. Chem. B 119 (2015) 679-692. Epub 2014 May 7.
3. Dina Pines, Sharon Keinan, Philip M. Kiefer, James T. Hynes, and Ehud Pines,
Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-bonded Complexes of Fluorinated Ethanols
J. Phys. Chem. B 2015, 119, 9278−9286, DOI: 10.1021/jp509914w, Publication Date (Web): 24 Nov 2014.
4. Dina Pines, Sharon Keinan, Philip M. Kiefer, James T. Hynes, and Ehud Pines,
Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-bonded Complexes of 4-Paraphenols. To be submitted.Presenters
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Philip M Kiefer
- Department of Chemistry and Biochemistry, University of Colorado, Boulder
Authors
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Ehud Pines
- Ben-Gurion University of the Negev
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Dina Pines
- Ben-Gurion University of the Negev
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Ehud Pines
- Ben-Gurion University of the Negev
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Philip M Kiefer
- Department of Chemistry and Biochemistry, University of Colorado, Boulder
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James T Hynes
- Department of Chemistry and Biochemistry, University of Colorado, Boulder
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Understanding the Role of Hydrogen Bonds and Other Non-Covalent Interactions in Enzymatic Catalysis
ORAL
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Presenters
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G. Andrés A Cisneros
- University of Texas at Dallas
Authors
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G. Andrés A Cisneros
- University of Texas at Dallas
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Madison B Berger
- University of Texas at Dallas
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Shubham Chatterjee
- University of Texas at Dallas
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Jorge Nochebuena
- University of Texas at Dallas
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Charge-density asymmetry in MoSO and MoSeO nanotriangles increases their reactivity towards the hydrodesulfurization reaction
ORAL
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Publication: Paez-Ornelas, J., Ponce‐Pérez, R., Fernández-Escamilla, H. N., Yaseen, Z. M., Murillo-Bracamontes, E. A., Moreno-Armenta, M. G., Galván, D. H., & Guerrero-Sánchez, J. (2021). The effect of shape and size in the stability of triangular Janus MOSSE quantum dots. Scientific Reports, 11(1). https://doi.org/10.1038/s41598-021-00287-6
Presenters
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Jair O Dominguez
- CICESE
Authors
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Jair O Dominguez
- CICESE
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Jose I Paez
- Universidad Nacional Autonoma de Mexico UNAM
- CNYN
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Rodrigo Ponce-Perez
- UNAM
- Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México
- CNYN
- Universidad Nacional Autonoma de Mexico
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Jonathan Guerrero-Sanchez
- UNAM
- Centro de Nanociencias y Nanotecnología
- Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México
- Universidad Nacional Autónoma de México
- Centro de Nanociencias y Nanotecnologia UNAM
- CNYN
- Universidad Nacional Autonoma de Mexico
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Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications
ORAL
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Presenters
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Wayne Mullinax
- KBR, Inc.; NASA Ames Research Center
Authors
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Wayne Mullinax
- KBR, Inc.; NASA Ames Research Center
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Norm M Tubman
- NASA Ames
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Panagiotis G Anastasiou
- Virginia Tech
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Sophia E Economou
- Virginia Tech
- Department of Physics, Virginia Tech, and Virginia Tech Center for Quantum Information Science and Engineering, Blacksburg, Virginia 24061, USA
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Supported 2D-Coordinated Networks for CO<sub>2</sub> Reduction: Role and Influence of the Substrate
ORAL
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Publication: Planned paper titled: Supported 2D-Coordinated Networks for CO2 Reduction: Role and Influence of the Substrate
Presenters
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Oliver J Conquest
- The University of Sydney
Authors
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Oliver J Conquest
- The University of Sydney
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Yijiao Jiang
- Macquarie University
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Catherine Stampfl
- The University of Sydney
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Atomistic modeling of sodium borosilicate glasses containing uranium
ORAL
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Presenters
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Kashi N Subedi
- Los Alamos National Laboratory
Authors
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Kashi N Subedi
- Los Alamos National Laboratory
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Roxanne M Tutchton
- Los Alamos National Laboratory
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A modified steady-state Sine-Gordon equation model for the density profile of a supported thin film
ORAL
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Presenters
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Koksal Karakus
- Central Michigan University
Authors
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Koksal Karakus
- Central Michigan University
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Valeriy Ginzburg
- Michigan State University
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Keith Promislow
- Michigan State University
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Leela Rakesh
- Central Michigan University
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