| Real-time prediction of 1 H and 13 C chemical shifts with DFT accuracy using a 3D graph neural network Y Guan, SVS Sowndarya, LC Gallegos, PCS John, RS Paton Chemical Science 12 (36), 12012-12026, 2021 | 96 | 2021 |
| Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries SS SV, JN Law, CE Tripp, D Duplyakin, E Skordilis, D Biagioni, RS Paton, ... Nature Machine Intelligence 4 (8), 720-730, 2022 | 61 | 2022 |
| A quantitative metric for organic radical stability and persistence using thermodynamic and kinetic features SS SV, PCS John, RS Paton Chemical Science 12 (39), 13158-13166, 2021 | 46 | 2021 |
| AQME: Automated quantum mechanical environments for researchers and educators JV Alegre‐Requena, S Sowndarya SV, R Pérez‐Soto, TM Alturaifi, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (5), e1663, 2023 | 32 | 2023 |
| Performance of property-optimized basis sets for optical rotation with coupled cluster theory JC Howard, S Sowndarya SV, IM Ansari, TJ Mach, ... The Journal of Physical Chemistry A 122 (28), 5962-5969, 2018 | 18 | 2018 |
| A quantification scheme for non-covalent interactions in the enantio-controlling transition states in asymmetric catalysis S Malakar, SVS Sowndarya, RB Sunoj Organic & Biomolecular Chemistry 16 (31), 5643-5652, 2018 | 14 | 2018 |
| Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p‐Block‐Atom‐Based Molecules LM Sigmund, A Albers, P Erdmann, RS Paton, L Greb Angewandte Chemie International Edition 63 (17), e202401084, 2024 | 9 | 2024 |
| Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space SS SV, Y Kim, S Kim, PCS John, RS Paton Digital Discovery 2 (6), 1900-1910, 2023 | 6 | 2023 |
| Molecular Complexity-Inspired Synthetic Strategies toward the Calyciphylline A-Type Daphniphyllum Alkaloids Himalensine A and Daphenylline BA Wright, T Okada, A Regni, G Luchini, S Sowndarya S. V, N Chaisan, ... Journal of the American Chemical Society 146 (48), 33130-33148, 2024 | 1 | 2024 |
| Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines BC Haas, MA Hardy, SS SV, K Adams, CW Coley, RS Paton, MS Sigman Digital Discovery 4 (1), 222-233, 2025 | | 2025 |
| Cover Image, Volume 13, Issue 5 JV Alegre‐Requena, SS SV, R Pérez‐Soto, TM Alturaifi, RS Paton Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (13), n/a-n/a, 2023 | | 2023 |
| DATA-DRIVEN STRATEGIES FOR ORGANIC STRUCTURE-PROPERTY AND STRUCTURE-REACTIVITY RELATIONSHIPS S Vejaykummar, S Sowndarya, R Paton, A Prasad, S Kim, A Nielsen Colorado State University. Libraries, 0 | | |
Robert PatonFixman Ladanyi Professor of Chemistry, Colorado State UniversityVerified email at colostate.edu