MSU Libraries
Digital Repository
Home
About
Collections
Selected facets
Discipline: Computational chemistry
×
Collection: Electronic Theses & Dissertations
×
Material Type
Theses
19
Language
English
19
Copyright Status
Creative Commons Licensed
9
In Copyright
10
Subject
Biochemistry
5
Biophysics
1
Biradicals
1
Chemical bonds
1
Chemistry, Organic
1
Chemistry, Physical and theoretical
1
Chemistry--Computer simulation
6
Computational biology
1
Computational chemistry
1
Computer science
2
Cytology--Computer simulation
1
DNA--Computer simulation
1
Density functionals
1
Drugs--Design
1
Electrochemistry
1
Electronic data processing--Distributed processing
1
Electronic structure
1
Homogeneous catalysis
1
Hydrogen bonding
1
Imaging systems in medicine
1
Ions--Migration and velocity
1
Ligand binding (Biochemistry)
1
Machine learning
1
Many-body problem--Numerical solutions
1
Medical microscopy
1
Molecular biology
1
Molecular dynamics
3
Molecular dynamics--Computer simulation
1
Molecular dynamics--Mathematical models
1
Molecular recognition
1
Multiphoton excitation microscopy
1
Nanoscience
1
Oxygen
1
Parallel processing (Electronic computers)
1
Pattern perception
1
Photochemistry
1
Photochemistry--Research
1
Potential energy surfaces
1
Potential theory (Mathematics)
1
Protein binding
1
Protein folding--Computer simulation
1
Quantum chemistry
3
Quasimolecules
1
Solid oxide fuel cells
1
Spectrum analysis
1
Superionic conductors
1
Transition metal ions
1
Search results
Showing 1 to 19 of 19 results
Results per page
20
50
100
Sort by
Most Relevant
Title (A-Z)
Title (Z-A)
Date (Newest)
Date (Oldest)
Most Recent
Least Relevant
Optimizing and improving the fidelity of reactive, polarizable molecular dynamics simulations on modern high performance computing architectures
O'Hearn, Kurt A.
Text (2022)
Part of
Electronic Theses & Dissertations
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
Modeling (un)binding kinetics of biologically relevant systems using resampling of ensembles by variation optimization
Dixon, Thomas
Text (2021)
Part of
Electronic Theses & Dissertations
Studies in Ligand Unbinding Transition State Plasticity for Kinetics-Oriented Drug Design
Lotz, Samuel D.
Text (2021)
Part of
Electronic Theses & Dissertations
Collision-induced absorption of hydrogen containing systems
Lee, Hua-Kuang
Text (2020)
Part of
Electronic Theses & Dissertations
IMPROVING THE FIDELITY AND USABILITY OF MOLECULAR MODELS THROUGH HYBRIDIZATION AND MACHINE LEARNING TECHNIQUES
kaymak, mehmet cagri
Text (2023)
Part of
Electronic Theses & Dissertations
Ion parametrization in water-ligand systems
Li, Zhen
Text (2023)
Part of
Electronic Theses & Dissertations
Weighted ensemble oriented method development for increased efficiency of drug design
Roussey, Nicole Marie
Text (2022)
Part of
Electronic Theses & Dissertations
Computational Molecular Design and Innovation : from Drug Discovery to Emerging Contaminants
Eken, Yigitcan
Text (2021)
Part of
Electronic Theses & Dissertations
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
Simulating the chelate effect and the molecular dynamics of transition metal ions
Seitz, Anthony Joseph
Text (2020)
Part of
Electronic Theses & Dissertations
Machine learning for pose selection
Pei, Jun (Graduate of Michigan State University)
Text (2020)
Part of
Electronic Theses & Dissertations
The integration of computational methods and nonlinear multiphoton multimodal microscopy imaging for the analysis of unstained human and animal tissues
Murashova, Gabrielle Alyse
Text (2019)
Part of
Electronic Theses & Dissertations
Highly accurate potential energy surfaces for the He-H2 interacting system
Bradley, Janelle A.
Text (2018)
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
Ajala, Adeayo Olayinka
Text (2017)
Part of
Electronic Theses & Dissertations
Uncovering hidden patterns of molecular recognition
Raschka, Sebastian
Text (2017)
Part of
Electronic Theses & Dissertations
Development and application of effective quantum chemical strategies
Patel, Prajay
Text (2019)
Part of
Electronic Theses & Dissertations
Multiscale modeling of nucleic acids in cellular environments
Yildirim, Asli
Text (2017)
Part of
Electronic Theses & Dissertations
Understanding oxygen vacancy formation, interaction, transport, and strain in SOFC components via combined thermodynamics and first principles calculations
Das, Tridip
Text (2017)
Part of
Electronic Theses & Dissertations
First
1
(current)
Last