Publications
| "Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices" Gao, Q.; Nakamura, H.; Gujarati, T.P.; Jones, G.O.; Rice, J.E.; Wood, S.P.; Pistoia, M.; Garcia, J.M.; Yamamoto, N., J. Phys. Chem. A, 2021, 125(9), 1827–1836 | MS Jaguar | 2021 | |
| "Thermal Atomic Layer Etching of Aluminum Oxide (Al2O3) Using Sequential Exposures of Niobium Pentafluoride (NbF5) and Carbon Tetrachloride (CCl4): A Combined Experimental and Density Functional Theory Study of the Etch Mechanism" Varun Sharma, Simon D. Elliott, Tom Blomberg, Suvi Haukka, Michael E. Givens, Marko Tuominen, and Mikko Ritala, Chemistry of Materials, 2021, 33 (8), 2883-2893 | MS Jaguar | 2021 | |
| "Quenching-Resistant Solid-State Photoluminescence of Graphene Quantum Dots: Reduction of pp Stacking by Surface Functionalization with POSS, PEG, and HDA" Park, M.; Jeong, Y.; Kim, H.S.; Lee, W.; Nam, S. H.; Lee, S.; Yoon, H.; Kim, J.; Yoo, S.; Jeon, S., , 2021, , | Desmond, QM-Polarized Ligand Docking | 2021 | |
| "CN-substituted ortho-terphenyl core based high triplet energy bipolar host materials for stable and efficient blue TADF devices" Lee, H.; Park, J.H.; Yang, K.J.; Hwang, S.J.; Braveenth, R.; HA, T.H.; Han, M.I.; Lee, C.W.; Kwon, J.H., , 2021, , | MS Jaguar, MS Maestro | 2021 | |
| "OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space" Lu C.; Wu C.; Ghoreishi D.; Chen W.; Wang L.; Damm W.; Ross G.A.; Dahlgren M.K.; Russell E.; Von Bargen C.D.; Abel R.; Friesner R.A.; and Harder E.D., , 2021, , | OPLS4 | 2021 | |
| "Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations" Katz D.; DiMattia M.A.; Sindhikara D.; Li H.; Abraham N.; Leffler A., , 2021, , | Desmond, FEP+, OPLS4 | 2021 | |
| "Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5" Wright, W.C.; Chenge, J.; Wang, J.; Girvan, H.M.; Yang, L.; Chai, S.C.; Huber, A.D.; Wu, J.; Oladimeji, P.O.; Munro, A.W.; Chen, T., J. Med. Chem., 2020, 63 (3), 1415–1433 | Desmond, Glide, Maestro, Protein Preparation Wizard | 2020 | |
| ö | "Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects" Schindler, C.; Baumann, H.; Blum, A.; Böse, D.; Buchstaller, H-P.; Burgdorf, L.; et al. , J. Chem. Inf. Model., 2020, Preprint, xx-xx | FEP+ | 2020 |
| ö | "Quantifying the Extent of Ligand Incorporation and the Effect on Properties of TiO2 Thin Films Grown by Atomic Layer Deposition Using an Alkoxide or an Alkylamide" Dufond, M.E.; Diouf, M.W.; Badie, C.; Laffon, C.; Parent, P.; Ferry, D.; Grosso, D.; Kools, J.C.S.; Elliott, S.D.; Santinacci, L., Chem. Mater., 2020, 32 (4), 1393-1407 | MS Jaguar | 2020 |
| ö | "Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization" Ghanakota, P.; Bos, P.; Konze, K.; Staker, J.; Marques, G.; Marshall, K.; Leswing, K.; Abel, R.; Bhat, S., ChemRxiv, 2020, Preprint, xx-xx | FEP+ | 2020 |
ö indicates papers (co)authored by Schrödinger scientist(s).