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Elliot Rossomme
Elliot Rossomme
Research Chemist, USDA-ARS
Verified email at usda.gov
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Year
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
7082021
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls
E Rossomme, CN Lininger, AT Bell, T Head-Gordon, M Head-Gordon
Physical Chemistry Chemical Physics 22 (2), 781-798, 2020
262020
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
CN Lininger, JA Gauthier, WL Li, E Rossomme, VV Welborn, Z Lin, ...
Physical Chemistry Chemical Physics 23 (15), 9394-9406, 2021
202021
Optimized pseudopotentials and basis sets for semiempirical Density Functional Theory for electrocatalysis applications
WL Li, K Chen, E Rossomme, M Head-Gordon, T Head-Gordon
The Journal of Physical Chemistry Letters 12 (42), 10304-10309, 2021
152021
Critical role of thermal fluctuations for CO binding on electrocatalytic metal surfaces
WL Li, CN Lininger, K Chen, V Vaissier Welborn, E Rossomme, AT Bell, ...
JACS Au 1 (10), 1708-1718, 2021
152021
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation
E Rossomme, WM Hart-Cooper, WJ Orts, CM McMahan, M Head-Gordon
Environmental Science & Technology 57 (13), 5216-5230, 2023
142023
Copper (III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene
HM Bergman, DD Beattie, RC Handford, E Rossomme, BA Suslick, ...
Journal of the American Chemical Society 144 (22), 9853-9858, 2022
102022
Reinterpreting the infrared spectrum of H+ HCN: Methylene amidogen radical and its coproducts
AE Wiens, AV Copan, EC Rossomme, GJR Aroeira, OM Bernstein, ...
The Journal of Chemical Physics 148 (1), 014305, 2018
72018
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory
E Rossomme, LA Cunha, W Li, K Chen, AR McIsaac, T Head-Gordon, ...
Journal of chemical theory and computation, 2023
52023
Electrooptical dynamics of 4-cyano-4'-pentylbiphenyl mounted on ZnSe functionalized with alkanethiol self-assembled monolayers
E Rossomme, A Noble
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017
2017
Electrooptical dynamics of ultra-thin nematic liquid crystalline films supported on ZnSe functionalized with alkanethiol self-assembled monolayers
EC Rossomme, N Tay, A Noble
2017
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Articles 1–11