* indicates equal contribution
Rossomme, E.; Cunha, L.A.; Li, W.; Chen, K.; McIsaac, A.R.; Head-Gordon, T.; Head-Gordon, M. The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory. J. Chem. Theory Comput., 2023, 19, 10, 2827–2841. link
Ginterseder, M.; Sun, W.; Shcherbakov-Wu, W.; McIsaac, A.R.; Berkinsky, D.B.; Kaplan, A.E.K.; Wang, L.; Krajewska, C.; Šverko, T.; Perkinson, C.F.; Utzat, U.; Tisdale, W.A.; Van Voorhis, T.; Bawendi, M.G. Lead Halide Perovskite Nanocrystals with Low Inhomogeneous Broadening and High Coherent Fraction through Dicationic Ligand Engineering. Nano Lett., 2023, 23 (4), 1128-1134. link
McIsaac, A.R.; Goldzak, T.; Van Voorhis, T. It's a Trap!: The Effect of Self-Healing of Surface Defects on the Excited States of CdSe Nanocrystals. J. Phys. Chem. Lett., 2023, 14 (5), 1174-1181. link
Shulenberger, K.E.; Coppieters ‘t Wallant, S.C.; Klein, M.D.; McIsaac, A.R.; Goldzak, T.; Berkinsky, D.B.; Utzat, H.; Barotov, U.; Van Voorhis, T.; Bawendi, M.G. Resolving the Triexciton Recombination Pathway in CdSe/CdS Nanocrystals through State-Specific Correlation Measurements. Nano Lett., 2021, 21 (18), 7457-7464. link
Goldzak, T.*; McIsaac, A.R.*; Van Voorhis, T. Colloidal CdSe Nanocrystals are Inherently Defective. Nat. Commun., 2021, 12, 890. link
McIsaac, A.R.; Vaissier Welborn, V.; Einzinger, M.; Geva, N.; Weir, H.; Baldo, M.A.; Van Voorhis, T. Investigation of External Quantum Efficiency Roll-Off in OLEDs Using the Mean-Field Steady-State Kinetic Model. J. Phys. Chem. C, 2020, 124, 27, 14424–14431. link
Mihm, T.N.; McIsaac, A.R.; Shepherd, J.J. An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas. J. Chem. Phys., 2019, 150, 191101-191108. link
Mavros, M.G.; Shepherd, J.J.; Tsuchimochi, T.; McIsaac, A.R.; Van Voorhis, T. Computational Design Principles of Two-Center First-Row Transition Metal Oxide Oxygen Evolution Catalysts. J. Phys. Chem. C, 2017, 121, 15665-15674. link
McIsaac, A.R. and Mazziotti, D.A. Ligand non-innocence and strong correlation in manganese superoxide dismutase mimics. Phys. Chem. Chem. Phys., 2017, 19, 4656-4660. link
Sawano, T.; Ji, P.; McIsaac, A.R.; Lin, Z.; Abney, C.W.; Lin, W. The first chiral diene-based metal-organic frameworks for highly enantioselective carbon-carbon bond formation reactions. Chem. Sci., 2015, 6, 7163-7168. link
Sawano, T.; Thacker, N.C.; Lin, Z.; McIsaac, A.R.; Lin, W. Robust, Chiral, and Porous BINAP-Based Metal-Organic Frameworks for Highly Enantioselective Cyclization Reactions. J. Am. Chem. Soc., 2015, 137 (38), 12241-12248. link
Mavros, M.G.; Tsuchimochi, T.; Kowalczyk, T.; McIsaac, A.; Wang, L-P.; Van Voorhis, T. What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting? Inorg. Chem., 2014, 53 (13), 6386-6397. link