| Palladium-catalyzed completely linear-selective Negishi cross-coupling of allylzinc halides with aryl and vinyl electrophiles Y Yang, TJL Mustard, PHY Cheong, SL Buchwald Angewandte Chemie (International ed. in English) 52 (52), 14098, 2013 | 66 | 2013 |
| Chemical modification mechanisms in hybrid hafnium oxo-methacrylate nanocluster photoresists for extreme ultraviolet patterning EC Mattson, Y Cabrera, SM Rupich, Y Wang, KA Oyekan, TJ Mustard, ... Chemistry of Materials 30 (17), 6192-6206, 2018 | 42 | 2018 |
| Catalytic efficiency is a function of how rhodium (I)(5+ 2) catalysts accommodate a conserved substrate transition state geometry: induced fit model for explaining transition … TJL Mustard, PA Wender, PHY Cheong ACS catalysis 5 (3), 1758-1763, 2015 | 38 | 2015 |
| Mechanism and stereocontrol: enantioselective addition of pyrrole to ketenes using planar-chiral organocatalysts O Pattawong, TJL Mustard, RC Johnston, PHY Cheong Angew. Chem. Int. Ed 52, 1420-1423, 2013 | 34 | 2013 |
| Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments LA Wills, X Qu, IY Chang, TJL Mustard, DA Keszler, KA Persson, ... Nature communications 8 (1), 15852, 2017 | 33 | 2017 |
| Mechanism and the origins of stereospecificity in copper-catalyzed ring expansion of vinyl oxiranes: a traceless dual transition-metal-mediated process TJL Mustard, DJ Mack, JT Njardarson, PHY Cheong Journal of the American Chemical Society 135 (4), 1471-1475, 2013 | 33 | 2013 |
| Catalyst selective and regiodivergent O-to C-or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies E Gould, DM Walden, K Kasten, RC Johnston, J Wu, AMZ Slawin, ... Chemical Science 5 (9), 3651-3658, 2014 | 28 | 2014 |
| Molecular design based on donor-weak donor scaffold for blue thermally-activated delayed fluorescence designed by combinatorial DFT calculations Y Tsuchiya, K Tsuji, K Inada, F Bencheikh, Y Geng, HS Kwak, ... Frontiers in Chemistry 8, 403, 2020 | 19 | 2020 |
| Quantum mechanical simulation for the analysis, optimization and accelerated development of precursors and processes for atomic layer deposition (ALD) TJL Mustard, HS Kwak, A Goldberg, J Gavartin, T Morisato, D Yoshidome, ... Journal of the Korean Ceramic Society 53 (3), 317-324, 2016 | 16 | 2016 |
| Massive theoretical screen of hole conducting organic materials in the heteroacene family by using a cloud-computing environment NN Matsuzawa, H Arai, M Sasago, E Fujii, A Goldberg, TJ Mustard, ... The Journal of Physical Chemistry A 124 (10), 1981-1992, 2020 | 13 | 2020 |
| Atomic-scale simulation for the analysis, optimization and accelerated development of organic optoelectronic materials MD HALLS, D YOSHIDOME, TJ MUSTARD, A GOLDBERG, HS KWAK, ... NIHON GAZO GAKKAISHI (Journal of the Imaging Society of Japan) 54 (6), 561-569, 2015 | 12 | 2015 |
| Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods JM Sanders, M Misra, TJL Mustard, DJ Giesen, T Zhang, J Shelley, ... Carbohydrate Polymers 252, 117161, 2021 | 11 | 2021 |
| Isoprene: a promising coupling partner in C–H functionalizations WS Zhang, YC Hu, QA Chen Synlett 31 (17), 1649-1655, 2020 | 4 | 2020 |
| Computational method for simulating thermoset polymer curing and prediction of thermophysical properties J Sanders, CE Estridge, MB Jackson, TJL Mustard, SJ Tucker, DJ Giesen, ... | 4 | 2020 |
| Atomistic simulations of mechanical and thermophysical properties of OLED materials JM Sanders, HS Kwak, TJ Mustard, AR Browning, MD Halls Organic Light Emitting Materials and Devices XXII 10736, 77-84, 2018 | 4 | 2018 |
| Accelerated discovery of OLED materials through atomic-scale simulation MD Halls, DJ Giesen, TF Hughes, A Goldberg, Y Cao, HS Kwak, ... Organic Light Emitting Materials and Devices XX 9941, 131-137, 2016 | 4 | 2016 |
| Structural convergence properties of amorphous InGaZnO 4 from simulated liquid-quench methods JC Buchanan, DB Fast, BE Hanken, TJL Mustard, G Laurita, TH Chiang, ... Dalton Transactions 46 (44), 15311-15316, 2017 | 3 | 2017 |
| Automated high throughput in silico reaction screening for design and discovery of enhanced reactivity and tailored chemo-, regio-, and stereo-selectivity T Mustard, T Hughes, A Bochevarov, L Jacobson, H Kwak, T Morisato, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | 1 | 2019 |
| Composite Matrix Design with efficient Computational Chemistry Approaches CM Krauter, J Gavartin, JM Sanders, TJL Mustard, A Goldberg, ... ECCM18-18th European Conference on Composite Materials Athens, Greece, 0 | 1 | |
| 57‐1: Accelerating Next‐Generation Display Materials Development with a Smart Digital Chemistry Platform P Winget, S Kwak, H Abroshan, PA Dub, D Giesen, TJ Mustard, Y Cao, ... SID Symposium Digest of Technical Papers 54 (1), 818-821, 2023 | | 2023 |
Mathew D. HallsSenior Vice President, Schrödinger Inc.Verified email at mhalls.com
