| 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 | 65 | 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 | 39 | 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 | 34 | 2021 |
| 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 |
| 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 | 13 | 2023 |
| 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 | 13 | 2018 |
| Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p‐Block‐Atom‐Based Molecules LM Sigmund, SS S, A Albers, P Erdmann, RS Paton, L Greb Angewandte Chemie International Edition 63 (17), e202401084, 2024 | 1 | 2024 |
| Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines B Haas, M Hardy, SS SV, K Adams, C Coley, R Paton, M Sigman | | 2024 |
| 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 |
| 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 | | 2023 |
Robert PatonFixman Ladanyi Professor of Chemistry, Colorado State UniversityVerified email at colostate.edu
