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Assessment of equation-of-motion coupled-cluster methods with approximate treatments of higher-order excitations and development of novel schemes for accurate calculations of diradical electronic spectra and bond breaking

Assessment of equation-of-motion coupled-cluster methods with approximate treatments of higher-order excitations and development of novel schemes for accurate calculations of diradical electronic spectra and bond breaking

Ajala, Adeayo Olayinka

Text (2017)

Part of Electronic Theses & Dissertations

Understanding photo-initiated dynamics using programmable shaped pulses

Understanding photo-initiated dynamics using programmable shaped pulses

Text (2018)

Part of Electronic Theses & Dissertations

Coupled-cluster and equation-of-motion coupled-cluster theories : applications to photochemistry and catalysis and algorithmic advances

Coupled-cluster and equation-of-motion coupled-cluster theories : applications to photochemistry and catalysis and algorithmic advances

Hansen, Jared A.

Text (2015)

Part of Electronic Theses & Dissertations

Merging active-space and renormalized coupled-cluster methods via the CC(P;Q) formalism, with applications to chemical reaction profiles and singlet-triplet gaps

Merging active-space and renormalized coupled-cluster methods via the CC(P;Q) formalism, with applications to chemical reaction profiles and singlet-triplet gaps

Bauman, Nicholas P.

Text (2016)

Part of Electronic Theses & Dissertations

Fundamental investigations of photoelectrochemical water splitting with copper tungstate photoanodes

Fundamental investigations of photoelectrochemical water splitting with copper tungstate photoanodes

Gao, Yuan (Graduate of Michigan State University)

Text (2017)

Part of Electronic Theses & Dissertations

A novel algorithm of solvation free energy calculation : the KECSA-movable type implicit solvation model (KMTISM)

A novel algorithm of solvation free energy calculation : the KECSA-movable type implicit solvation model (KMTISM)

Wang, Ting (M.S. in Chemistry)

Text (2015)

Part of Electronic Theses & Dissertations

Computational chemistry studies of prenyltransferases and small ligands

Computational chemistry studies of prenyltransferases and small ligands

Text (2015)

Part of Electronic Theses & Dissertations

Development and application of effective quantum chemical strategies

Development and application of effective quantum chemical strategies

Text (2019)

Part of Electronic Theses & Dissertations

The effect of electronic spin on the reactivity of spin-coupled transition metal complexes

The effect of electronic spin on the reactivity of spin-coupled transition metal complexes

Kouzelos, John Andrew

Text (2015)

Part of Electronic Theses & Dissertations

Determining the energetics and charge distribution in the mesoporous semiconductor photoanodes used in dye-sensitized solar cells

Determining the energetics and charge distribution in the mesoporous semiconductor photoanodes used in dye-sensitized solar cells

Mandal, Dhritabrata

Text (2017)

Part of Electronic Theses & Dissertations

Approaching exact quantum chemistry by stochastic wave function sampling and deterministic coupled-cluster computations

Approaching exact quantum chemistry by stochastic wave function sampling and deterministic coupled-cluster computations

Deustua Stahr, Jorge Emiliano

Text (2020)

Part of Electronic Theses & Dissertations

INVESTIGATIONS OF HIGH VALENT METAL REACTIVITY USING THE LIGAND DONOR PARAMETER

INVESTIGATIONS OF HIGH VALENT METAL REACTIVITY USING THE LIGAND DONOR PARAMETER

Billow, Brennan Shay

Text (2018)

Part of Electronic Theses & Dissertations