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Creators/Authors contains: "Frisch, Michael J."

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Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF

https://doi.org/10.1021/acs.jpca.3c08031

Liao, Can; Hoyer, Chad E.; Banerjee Ghosh, Rahoul; Jenkins, Andrew J.; Knecht, Stefan; Frisch, Michael J.; Li, Xiaosong (March 2024, The Journal of Physical Chemistry A)

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M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures

https://doi.org/10.1021/acs.jctc.2c01315

Kanchanakungwankul, Siriluk; Verma, Pragya; Janesko, Benjamin G; Scalmani, Giovanni; Frisch, Michael J; Truhlar, Donald G (December 2023, Journal of Chemical Theory and Computation)

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Comparing Density Functional Theory Metal–Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation

https://doi.org/10.1021/acs.jpca.3c04838

Brothers, Edward N; Bengali, Ashfaq A; Scalmani, Giovanni; Janesko, Benjamin G; Verma, Pragya; Truhlar, Donald G; Frisch, Michael J (November 2023, The Journal of Physical Chemistry A)

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Simultaneous Optimization of Nuclear–Electronic Orbitals

https://doi.org/10.1021/acs.jpca.2c05172

Liu, Aodong; Chow, Mathew; Wildman, Andrew; Frisch, Michael J.; Hammes-Schiffer, Sharon; Li, Xiaosong (October 2022, The Journal of Physical Chemistry A)

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A Bond-Energy/Bond-Order and Populations Relationship

https://doi.org/10.1021/acs.jctc.2c00334

Zulueta, Barbaro; Tulyani, Sonia V.; Westmoreland, Phillip R.; Frisch, Michael J.; Petersson, E. James; Petersson, George A.; Keith, John A. (August 2022, Journal of Chemical Theory and Computation)

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M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases

https://doi.org/10.1021/acs.jpclett.0c00549

Janesko, Benjamin G.; Verma, Pragya; Scalmani, Giovanni; Frisch, Michael J.; Truhlar, Donald G. (April 2020, The Journal of Physical Chemistry Letters)

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