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Showing 1 to 20 of 25 results

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

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

Single-Reference Coupled-Cluster Methods for Strongly Correlated Systems

Single-Reference Coupled-Cluster Methods for Strongly Correlated Systems

Magoulas, Ilias

Text (2021)

Part of Electronic Theses & Dissertations

Collision-induced absorption of hydrogen containing systems

Collision-induced absorption of hydrogen containing systems

Text (2020)

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

Application of machine learning to problems in computational chemistry and biology

Application of machine learning to problems in computational chemistry and biology

Text (2019)

Part of Electronic Theses & Dissertations

Probing interaction motifs for ligand binding prediction from three perspectives : assessing protein similarity, ligand similarity and components of protein-ligand interactions

Probing interaction motifs for ligand binding prediction from three perspectives : assessing protein similarity, ligand similarity and components of protein-ligand interactions

Liu, Nan (Cognitive software engineer)

Text (2015)

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

Interactions between oxygen molecules, for atmospheric applications

Interactions between oxygen molecules, for atmospheric applications

North, Sasha Caroen Brookhouse

Text (2016)

Part of Electronic Theses & Dissertations

Characterization and control of the nonlinear optical properties of dendritic silver nanoparticle clusters

Characterization and control of the nonlinear optical properties of dendritic silver nanoparticle clusters

Text (2011)

Part of Electronic Theses & Dissertations

Advances in metal ion modeling

Advances in metal ion modeling

Li, Pengfei (Chemist)

Text (2016)

Part of Electronic Theses & Dissertations

Highly accurate potential energy surfaces for the He-H2 interacting system

Highly accurate potential energy surfaces for the He-H2 interacting system

Bradley, Janelle A.

Text (2018)

Part of Electronic Theses & Dissertations

Understanding non-radiative recombination processes of the optoelectronic materials from first principles

Understanding non-radiative recombination processes of the optoelectronic materials from first principles

Text (2017)

Part of Electronic Theses & Dissertations

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

Experimental and computational studies of the catalytic mechanism of yeast cytosine deaminase

Experimental and computational studies of the catalytic mechanism of yeast cytosine deaminase

Text (2011)

Part of Electronic Theses & Dissertations

Applications and developments of an implicit membrane model in simulations of membrane bound peptides

Applications and developments of an implicit membrane model in simulations of membrane bound peptides

Text (2013)

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

Computational chemistry studies of prenyltransferases and small ligands

Computational chemistry studies of prenyltransferases and small ligands

Text (2015)

Part of Electronic Theses & Dissertations

Molecular dynamics simulation of membrane peptides with an implicit membrane model

Molecular dynamics simulation of membrane peptides with an implicit membrane model

Text (2013)

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