| Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree–Fock Accuracy TC Ricard, C Haycraft, SS Iyengar Journal of chemical theory and computation 14 (6), 2852-2866, 2018 | 31 | 2018 |
| Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation TC Ricard, SS Iyengar Journal of Chemical Theory and Computation 14 (11), 5535-5552, 2018 | 28 | 2018 |
| Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule–Surface Interactions TC Ricard, SS Iyengar Journal of Chemical Theory and Computation 16 (8), 4790-4812, 2020 | 22 | 2020 |
| Weighted-graph-theoretic methods for many-body corrections within ONIOM: Smooth AIMD and the role of high-order many-body terms JH Zhang, TC Ricard, C Haycraft, SS Iyengar Journal of Chemical Theory and Computation 17 (5), 2672-2690, 2021 | 20 | 2021 |
| Embedded, graph‐theoretically defined many‐body approximations for wavefunction‐in‐DFT and DFT‐in‐DFT: Applications to gas‐and condensed‐phase ab initio molecular dynamics, and … TC Ricard, A Kumar, SS Iyengar International Journal of Quantum Chemistry 120 (21), e26244, 2020 | 20 | 2020 |
| Graph-theoretic molecular fragmentation for potential surfaces leads naturally to a tensor network form and allows accurate and efficient quantum nuclear dynamics A Kumar, N DeGregorio, T Ricard, SS Iyengar Journal of Chemical Theory and Computation 18 (12), 7243-7259, 2022 | 11 | 2022 |
| Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning TC Ricard, X Zhu, SS Iyengar Journal of Chemical Theory and Computation 19 (23), 8541-8556, 2023 | 9 | 2023 |
| Graph-|Q⟩⟨C|: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic Structure SS Iyengar, JH Zhang, D Saha, TC Ricard The Journal of Physical Chemistry A 127 (44), 9334-9345, 2023 | 6 | 2023 |
| Quantum Algorithms for the Study of Electronic Structure and Molecular Dynamics: Novel Computational Protocols SS Iyengar, D Saha, A Dwivedi, MA Lopez-Ruiz, A Kumar, JH Zhang, ... Elsevier, 2023 | 6 | 2023 |
| Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular … SS Iyengar, TC Ricard, X Zhu The Journal of Physical Chemistry A 128 (2), 466-478, 2024 | 2 | 2024 |
| New Ab Initio Molecular Dynamics Methods for Gas-Phase and Condensed-Phase Studies Using Graph-Theoretically Constructed Molecular Fragmentation Methods TC Ricard Indiana University, 2022 | | 2022 |
