| 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 | 649 | 2021 |
| 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 | 26 | 2020 |
| 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 | 18 | 2021 |
| 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 | 15 | 2021 |
| 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 | 14 | 2021 |
| 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 | 11 | 2023 |
| 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 | 10 | 2022 |
| 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 | 7 | 2018 |
| 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 | 3 | 2023 |
| 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 |
