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Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation.
Greenman L, Mazziotti DA. Greenman L, et al. J Chem Phys. 2011 May 7;134(17):174110. doi: 10.1063/1.3585691. J Chem Phys. 2011. PMID: 21548676
Our previous active-space 2-RDM study of dioxetanone [L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010)] concluded that correlating 16 electrons in 13 (active) orbitals is required for realistic surfaces without correlating the remaining (inactive) …
Our previous active-space 2-RDM study of dioxetanone [L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010)] conc …
Decoherence in attosecond photoionization.
Pabst S, Greenman L, Ho PJ, Mazziotti DA, Santra R. Pabst S, et al. Among authors: greenman l. Phys Rev Lett. 2011 Feb 4;106(5):053003. doi: 10.1103/PhysRevLett.106.053003. Epub 2011 Feb 2. Phys Rev Lett. 2011. PMID: 21405393
Molecular Mechanics Simulations and Improved Tight-Binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment.
Lee J, Lee D, Kocherzhenko AA, Greenman L, Finley DT, Francis MB, Whaley KB. Lee J, et al. Among authors: greenman l. J Phys Chem B. 2018 Dec 27;122(51):12292-12301. doi: 10.1021/acs.jpcb.8b08858. Epub 2018 Dec 17. J Phys Chem B. 2018. PMID: 30458617
59 results