Výsledky vyhledávání - "Katelyn M. Dreux"

Anchoring the hydrogen sulfide dimer potential energy surface to juxtapose (H

Autor: Morgan A, Perkins, Kayleigh R, Barlow, Katelyn M, Dreux, Gregory S, Tschumper

Publikováno v: The Journal of chemical physics. 152(21)

Twelve stationary points have been characterized on the (H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::21a54758859377d7d160f3715964ceb6
https://pubmed.ncbi.nlm.nih.gov/32505140

Zobrazit plný text záznamu

Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H 2 S) 2 and H 2 O/H 2 S

Autor: Katelyn M. Dreux, Gregory S. Tschumper

Publikováno v: Journal of Computational Chemistry. 40:229-236

The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H2 S)2 and H2 O/H2 S. Anharmonic vibrational frequencies have also been comp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::59f02c1e6574d8e2d7a045456d75ac89
https://doi.org/10.1002/jcc.25578

Zobrazit plný text záznamu

Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide

Autor: Katelyn M. Dreux, Brent R. Westbrook, Gregory S. Tschumper, Joseph S. Francisco, Ryan C. Fortenberry

Publikováno v: Physical Chemistry Chemical Physics. 20:25967-25973

Water and hydrogen sulfide will bind with every atomic cation from the first three rows of the periodic table. While some atoms bind more tightly than others, explicitly correlated coupled cluster theory computations show that energy is required to b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44272611e83a6e621cf14ae9445e7af2
https://doi.org/10.1039/c8cp05378b

Zobrazit plný text záznamu

Anchoring the hydrogen sulfide dimer potential energy surface to juxtapose (H2S)2 with (H2O)2

Autor: Kayleigh R. Barlow, Gregory S. Tschumper, Katelyn M. Dreux, Morgan A. Perkins

Publikováno v: The Journal of Chemical Physics. 152:214306

Twelve stationary points have been characterized on the (H2S)2 potential energy surface using the MP2 and CCSD(T) methods with large, correlation consistent basis sets. To the best of our knowledge, five of the structures have not been identified els

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3127f0d72b887ba1abbe9551f0ea99d3
https://doi.org/10.1063/5.0008929

Zobrazit plný text záznamu

Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H

Autor: Katelyn M, Dreux, Gregory S, Tschumper

Publikováno v: Journal of computational chemistry. 40(1)

The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d8dd74b19d181e9ed191124acea690a1
https://pubmed.ncbi.nlm.nih.gov/30368839

Zobrazit plný text záznamu

Anchoring the potential energy surface of an important atmospheric van der Waals dimer, the H2O⋯O2 complex

Autor: Katelyn M. Dreux, Gregory S. Tschumper

Publikováno v: Computational and Theoretical Chemistry. 1072:21-27

The focus of this paper is the weakly-bound H2O⋯O2 van der Waals dimer. The global minimum has an electronic dissociation energy of 0.70 kcal mol−1 at the spin unrestricted CCSD(T) level of theory (UCCSD(T)) in conjunction with a correlation cons

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8abf2dae153addc5e9118bade58f1e2b
https://doi.org/10.1016/j.comptc.2015.08.022

Zobrazit plný text záznamu

Probing Dative and Dihydrogen Bonding in Ammonia Borane with Electronic Structure Computations and Raman under Nitrogen Spectroscopy

Autor: Gregory S. Tschumper, Louis E. McNamara, Katelyn M. Dreux, John T. Kelly, Nathan I. Hammer, Ashley M. Wright

Publikováno v: The journal of physical chemistry. A. 121(31)

Although ammonia borane is isoelectronic with ethane and they have similar structures, BH3NH3 exhibits rather atypical bonding compared to that in CH3CH3. The central bond in ammonia borane is actually a coordinate covalent or dative bond rather than

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ed5ffeb5f6a94e2e7726e11411376fb
https://pubmed.ncbi.nlm.nih.gov/28696687

Zobrazit plný text záznamu

Indolizine-Based Donors as Organic Sensitizer Components for Dye-Sensitized Solar Cells

Autor: Michael Grätzel, Jared H. Delcamp, Aron J. Huckaba, Nathan I. Hammer, Gregory S. Tschumper, Fabrizio Giordano, Louis E. McNamara, Katelyn M. Dreux, Shaik M. Zakeeruddin, Mohammad Khaja Nazeeruddin

Strong electron-donating functionality is desirable for many organic donor-pi-bridge-acceptor (D-pi-A) dyes. Strategies for increasing the electrondonating strength of common nitrogen-based donors include planarization of nitrogen substituents and th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59d01b1c0966247ee25bf4a5a14e69d1
https://infoscience.epfl.ch/record/208211

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání