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Journal of Chemical Theory and Computation|December 18, 2024
Systematic Investigation of Electronic States and Bond Properties of LnO, LnO<sup>+</sup>, LnS, and LnS<sup>+</sup> (Ln = La-Lu) by Spin-Orbit Multiconfiguration Perturbation TheoryTaiji Nakamura, George Schoendorff, Dong-Sheng Yang, et al.
The Journal of Physical Chemistry. A|February 6, 2007
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. ThermodynamicsYingbin Ge, Mark S Gordon, Francine Battaglia, et al.
The Journal of Physical Chemistry. A|July 29, 2011
Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 methodSarom Sok, Soohaeng Y Willow, Federico Zahariev, et al.
The Journal of Physical Chemistry. A|December 27, 2023
R<sup>-8</sup> Dispersion Interaction: Derivation and Application to the Effective Fragment Potential MethodPeng Xu, Samuel L Leonard, William O'Brien, et al.
The Journal of Chemical Physics|February 10, 2011
Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulationsNoriyuki Minezawa, Nuwan De Silva, Federico Zahariev, et al.
The Journal of Physical Chemistry. A|April 16, 2011
Solvent-induced shifts in electronic spectra of uracilAlbert DeFusco, Joseph Ivanic, Michael W Schmidt, et al.
The Journal of Physical Chemistry. A|February 6, 2007
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition statesYingbin Ge, Mark S Gordon, Francine Battaglia, et al.
Journal of Chemical Theory and Computation|November 22, 2015
Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) MethodAlexander Gaenko, Theresa L Windus, Masha Sosonkina, et al.
The Journal of Chemical Physics|July 23, 2004
Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential methodMark A Freitag, Brandon Hillman, Anubhav Agrawal, et al.
The Journal of Physical Chemistry. A|January 29, 2010
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculationsYingbin Ge, Mark S Gordon, Francine Battaglia, et al.
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