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Showing 1 to 20 of 23 results

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

Addressing wave function discontinuities at conical intersections and novel charge transfer processes in nanomaterials

Addressing wave function discontinuities at conical intersections and novel charge transfer processes in nanomaterials

Meek, Garrett A.

Text (2016)

Part of Electronic Theses & Dissertations

Analysis of water ligands within the allosteric forms of phenylalanine hydroxylase

Analysis of water ligands within the allosteric forms of phenylalanine hydroxylase

Howart, Michael

Text (2013)

Part of Electronic Theses & Dissertations

Harnessing the power of graphics processing units to accelerate computational chemistry

Harnessing the power of graphics processing units to accelerate computational chemistry

Text (2015)

Part of Electronic Theses & Dissertations

Conformational sampling of binding pocket and predicting binding free energies

Conformational sampling of binding pocket and predicting binding free energies

Text (2018)

Part of Electronic Theses & Dissertations

The structure of benzimidazole-3-oxide-1-oxyl radicals in a toluene matrix : a combined advanced electron paramagnetic resonance spectroscopy and quantum mechanics calculation study

The structure of benzimidazole-3-oxide-1-oxyl radicals in a toluene matrix : a combined advanced electron paramagnetic resonance spectroscopy and quantum mechanics calculation study

Text (2011)

Part of Electronic Theses & Dissertations

Deterministic and semi-stochastic cc(p ; q) approaches : new developments and applications to spectroscopy and photochemistry

Deterministic and semi-stochastic cc(p ; q) approaches : new developments and applications to spectroscopy and photochemistry

Yuwono, Stephen Haniel

Text (2022)

Part of Electronic Theses & Dissertations

Cobalt redox mediators for dye-sensitized solar cells

Cobalt redox mediators for dye-sensitized solar cells

Raithel, Austin L.

Text (2022)

Part of Electronic Theses & Dissertations

Machine learning for pose selection

Machine learning for pose selection

Pei, Jun (Graduate of Michigan State University)

Text (2020)

Part of Electronic Theses & Dissertations

Ion parametrization in water-ligand systems

Ion parametrization in water-ligand systems

Text (2023)

Part of Electronic Theses & Dissertations

Spectroscopy of associating systems : leveraging molecular insight to improve thermodynamic modeling

Spectroscopy of associating systems : leveraging molecular insight to improve thermodynamic modeling

Killian, William George

Text (2022)

Part of Electronic Theses & Dissertations

Investigation of oxygen evolution reaction catalysts : electronic properties of Cr substituted cobalt (II, III) oxide

Investigation of oxygen evolution reaction catalysts : electronic properties of Cr substituted cobalt (II, III) oxide

Text (2023)

Part of Electronic Theses & Dissertations

Prediction of structural and thermochemical properties : computational strategies for small molecules to periodic systems

Prediction of structural and thermochemical properties : computational strategies for small molecules to periodic systems

Alsunaidi, Zainab H. A.

Text (2017)

Part of Electronic Theses & Dissertations

Ab initio molecular dynamics : applications to defective silicon nanocrystals and developments toward dense manifold systems

Ab initio molecular dynamics : applications to defective silicon nanocrystals and developments toward dense manifold systems

Text (2019)

Part of Electronic Theses & Dissertations

Molecular photochemistry at the nanoscale and developments towards modeling nonadiabatic dynamics on many electronic states

Molecular photochemistry at the nanoscale and developments towards modeling nonadiabatic dynamics on many electronic states

Esch, Michael Paul

Text (2020)

Part of Electronic Theses & Dissertations

Application of free energy methods to drug discovery

Application of free energy methods to drug discovery

Song, Lin, 1992-

Text (2020)

Part of Electronic Theses & Dissertations

Graphical processing unit acceleration and development of multireference quantum chemical methods

Graphical processing unit acceleration and development of multireference quantum chemical methods

Fales, Bryan Scott

Text (2017)

Part of Electronic Theses & Dissertations

Simulating the chelate effect and the molecular dynamics of transition metal ions

Simulating the chelate effect and the molecular dynamics of transition metal ions

Seitz, Anthony Joseph

Text (2020)

Part of Electronic Theses & Dissertations

Development and applications of coupled-cluster methods and potential energy surface extrapolation schemes

Development and applications of coupled-cluster methods and potential energy surface extrapolation schemes

Text (2011)

Part of Electronic Theses & Dissertations

Multiscale modeling of nucleic acids in cellular environments

Multiscale modeling of nucleic acids in cellular environments

Text (2017)

Part of Electronic Theses & Dissertations