M
Mark R. Hoffmann
Researcher at University of North Dakota
Publications - 98
Citations - 2919
Mark R. Hoffmann is an academic researcher from University of North Dakota. The author has contributed to research in topics: Excited state & Configuration interaction. The author has an hindex of 27, co-authored 97 publications receiving 2546 citations. Previous affiliations of Mark R. Hoffmann include University of Oslo.
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Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
TL;DR: Based on the new ESIPT mechanism, the observed fluorescence quenching can be satisfactorily explained and the potential barrier heights among the local minima on the S1 surface imply competitive single and double proton transfer branches in the mechanism.
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New excited state proton transfer mechanisms for 1,8-dihydroxydibenzo[a,h]phenazine
TL;DR: The calculated results show that the intramolecular hydrogen bonds were formed in the S0 state, and upon excitation, the intra-chemical hydrogen bonds between -OH group and pyridine-type nitrogen atom would be strengthened in theS1 state, which can facilitate the proton transfer process effectively.
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A unitary multiconfigurational coupled‐cluster method: Theory and applications
Mark R. Hoffmann,Jack Simons +1 more
TL;DR: In this paper, a unitary wave operator exp(G) is used to relate a multiconfigurational reference function Φ to the full, potentially exact, electronic eigenfunction Ψ=exp(G),Φ.
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iCI: Iterative CI toward full CI.
Wenjian Liu,Mark R. Hoffmann +1 more
TL;DR: The iterative CI (iCI) is a very effective means toward highly correlated wave functions and, ultimately, full CI.
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New Insights into the Dual Fluorescence of Methyl Salicylate: Effects of Intermolecular Hydrogen Bonding and Solvation
TL;DR: A proposed new mechanism for dual fluorescence of methyl salicylate under different conditions using a combined experimental and theoretical study indicates that the barrier height for excited state intramolecular proton transfer (ESIPT) reaction of ketoB depends on the solvent polarity.