| What can density functional theory tell us about artificial catalytic water splitting? MG Mavros, T Tsuchimochi, T Kowalczyk, A McIsaac, LP Wang, ... Inorganic chemistry 53 (13), 6386-6397, 2014 | 178 | 2014 |
| Robust, chiral, and porous BINAP-based metal–organic frameworks for highly enantioselective cyclization reactions T Sawano, NC Thacker, Z Lin, AR McIsaac, W Lin Journal of the American Chemical Society 137 (38), 12241-12248, 2015 | 153 | 2015 |
| The first chiral diene-based metal–organic frameworks for highly enantioselective carbon–carbon bond formation reactions T Sawano, P Ji, AR McIsaac, Z Lin, CW Abney, W Lin Chemical science 6 (12), 7163-7168, 2015 | 74 | 2015 |
| Colloidal CdSe nanocrystals are inherently defective T Goldzak, AR McIsaac, T Van Voorhis Nature Communications 12 (1), 890, 2021 | 41 | 2021 |
| An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas TN Mihm, AR McIsaac, JJ Shepherd The Journal of chemical physics 150 (19), 2019 | 27 | 2019 |
| Resolving the triexciton recombination pathway in CdSe/CdS nanocrystals through state-specific correlation measurements KE Shulenberger, SC Coppieters ‘t Wallant, MD Klein, AR McIsaac, ... Nano letters 21 (18), 7457-7464, 2021 | 26 | 2021 |
| Ligand non-innocence and strong correlation in manganese superoxide dismutase mimics AR McIsaac, DA Mazziotti Physical Chemistry Chemical Physics 19 (6), 4656-4660, 2017 | 21 | 2017 |
| Lead halide perovskite nanocrystals with low inhomogeneous broadening and high coherent fraction through dicationic ligand engineering M Ginterseder, W Sun, W Shcherbakov-Wu, AR McIsaac, DB Berkinsky, ... Nano Letters 23 (4), 1128-1134, 2023 | 15 | 2023 |
| Computational design principles of two-center first-row transition metal oxide oxygen evolution catalysts MG Mavros, JJ Shepherd, T Tsuchimochi, AR McIsaac, T Van Voorhis The Journal of Physical Chemistry C 121 (29), 15665-15674, 2017 | 14 | 2017 |
| The good, the bad, and the ugly: pseudopotential inconsistency errors in molecular applications of density functional theory E Rossomme, LA Cunha, W Li, K Chen, AR McIsaac, T Head-Gordon, ... Journal of Chemical Theory and Computation 19 (10), 2827-2841, 2023 | 10 | 2023 |
| High-temperature carbon dioxide capture in a porous material with terminal zinc hydride sites RC Rohde, KM Carsch, MN Dods, HZH Jiang, AR McIsaac, RA Klein, ... Science 386 (6723), 814-819, 2024 | 7 | 2024 |
| It is a trap!: The effect of self-healing of surface defects on the excited states of CdSe nanocrystals AR McIsaac, T Goldzak, T Van Voorhis The Journal of Physical Chemistry Letters 14 (5), 1174-1181, 2023 | 7 | 2023 |
| Investigation of External Quantum Efficiency Roll-Off in OLEDs Using the Mean-Field Steady-State Kinetic Model AR McIsaac, V Vaissier Welborn, M Einzinger, N Geva, H Weir, MA Baldo, ... The Journal of Physical Chemistry C 124 (27), 14424-14431, 2020 | 6 | 2020 |
| Understanding Trap States in InP and GaP Quantum Dots through Density Functional Theory E Alexander, M Kick, AR McIsaac, T Van Voorhis Nano Letters 24 (24), 7227-7235, 2024 | 1 | 2024 |
| Semiconducting Devices and Nanomaterials: Insight from Computational Chemistry AR McIsaac Massachusetts Institute of Technology, 2021 | | 2021 |
| Density functional theory correction to CASSCF A McIsaac, J Shepherd, T Van Voorhis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Computational study of surface and bulk excited states on quantum dots A McIsaac, T Goldzak, T Van Voorhis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Efficient kinetic model for studying OLED roll-off A McIsaac, V Vaissier, N Geva, H Weir, T Van Voorhis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
