Publications

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2023

Zahariev F. et. al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures, J. Chem. Theory Comput. 2023. https://doi.org/10.1021/acs.jctc.3c00379

Joani Mato, Soohaeng Yoo Willow, Jasper C Werhahn, Sotiris S Xantheas. The Back Door to the Surface Hydrated Electron. J. Phys. Chem. Lett. 2023, 14, 36, 8221–8226. https://doi.org/10.1021/acs.jpclett.3c01479

2022

Joani Mato, D. Tzeli, S. Xantheas. The many-body expansion for metals I: The alkaline earth metals Be, Mg, and Ca. J. Chem. Phys. 2022, 157, 084313. https://doi.org/10.1063/5.0094598

2021

Joani Mato, Adam W. Duster, Emilie B. Guidez, and Hai Lin. Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory. J. Chem. Theory Comput. 2021, 17, 9, 5456–5465. https://doi.org/10.1021/acs.jctc.1c00556

2020

Joani Mato, David Poole, and Mark S. Gordon. Stability and Dissociation of Ethylenedione (OCCO). J. Phys. Chem. A 2020, 124, 40, 8209–8222. https://doi.org/10.1021/acs.jpca.0c06107

Barca et. al. Recent developments in the general atomic and molecular electronic structure system. J. Chem. Phys. 2020, 152, 154102. https://doi.org/10.1063/5.0005188

Joani Mato and Emilie B. Guidez. Accuracy of the PM6 and PM7 Methods on Bare and Thiolate-Protected Gold Nanoclusters. J. Phys. Chem. A 2020, 124, 13, 2601–2615. https://doi.org/10.1021/acs.jpca.9b11474

Joani Mato and Mark S. Gordon. Analytic non-adiabatic couplings for the spin-flip ORMAS method. Phys. Chem. Chem. Phys., 2020,22, 1475-1484. https://doi.org/10.1039/C9CP05849D

2019

Joani Mato and Mark S. Gordon. Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections. J. Phys. Chem. A 2019, 123, 6, 1260–1272. https://doi.org/10.1021/acs.jpca.8b11569

2018

Joani Mato and Mark S. Gordon. A general spin-complete spin-flip configuration interaction method. Phys. Chem. Chem. Phys. 2018, 20, 2615-2626. https://doi.org/10.1039/C7CP06837A

2017

Joani Mato, Kristopher Keipert, and Mark S. Gordon. Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine. Molecular Physics, 2017, 115, 2721-2730. https://doi.org/10.1080/00268976.2017.1311424