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1. Variational Forward–Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

   https://doi.org/10.1021/acs.jctc.9b01168  

   Loipersberger, Matthias ; Mao, Yuezhi ; Head-Gordon, Martin ( January 2020 , Journal of Chemical Theory and Computation)
2. A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

   https://doi.org/10.1021/acs.jpclett.3c01397  

   Talbot, Justin J. ; Chakraborty, Romit ; Shen, Hengyuan ; Head-Gordon, Martin ( June 2023 , The Journal of Physical Chemistry Letters)
3. Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

   https://doi.org/10.1039/d0cp01933j  

   Mao, Yuezhi ; Levine, Daniel S. ; Loipersberger, Matthias ; Horn, Paul R. ; Head-Gordon, Martin ( June 2020 , Physical Chemistry Chemical Physics)

   Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell molecules can be generalized for studying radical–molecule interactions, they face challenges arising from the unique characteristics of the electronic structure of open-shell species. In this work, we introduce additional steps that are necessary for the proper treatment of radical–molecule interactions to our previously developed unrestricted Absolutely Localized Molecular Orbital (uALMO)-EDA based on density functional theory calculations. A “polarize-then-depolarize” (PtD) scheme is used to remove arbitrariness in the definition of the frozen wavefunction, rendering the ALMO-EDA results independent of the orientation of the unpaired electron obtained from isolated fragment calculations. The contribution of radical rehybridization to polarization energies is evaluated. It is also valuable to monitor the wavefunction stability of each intermediate state, as well as their associated spin density profiles, to ensure the EDA results correspond to a desired electronic state. These radical extensions are incorporated into the “vertical” and “adiabatic” variants of uALMO-EDA for studies of energy changes and property shifts upon complexation. The EDA is validated on two model complexes, H 2 O⋯˙F and FH⋯˙OH. It is then applied to several chemically interesting radical–molecule complexes, including the sandwiched and T-shaped benzene dimer radical cation, complexes of pyridine with benzene and naphthalene radical cations, binary and ternary complexes of the hydroxyl radical with water (˙OH(H 2 O) and ˙OH(H 2 O) 2 ), and the pre-reactive complexes and transition states in the ˙OH + HCHO and ˙OH + CH 3 CHO reactions. These examples suggest that this second generation uALMO-EDA is a useful tool for furthering one's understanding of both energetic and property changes associated with radical–molecule interactions. 

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4. Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals

   https://doi.org/10.1063/1.5125275  

   Mao, Yuezhi ; Montoya-Castillo, Andrés ; Markland, Thomas E. ( October 2019 , The Journal of Chemical Physics)
5. Pair 2-electron reduced density matrix theory using localized orbitals

   https://doi.org/10.1063/1.4999423  

   Head-Marsden, Kade ; Mazziotti, David A. ( August 2017 , The Journal of Chemical Physics)