Search Results for Chemistry. - Narrowed by: 0219

Electronic Correlation in Organometallic Chemistry: Reduced Density Matrix Approaches

2026-05-08T23:41:30Z

by Schlimgen, Anthony W. R., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10813729
Format: Books

The Implementation of Ab Initio Quantum Chemistry Calculations on Transputers

2026-05-08T23:41:30Z

by Cooper, Matthew David, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13872277
Format: Books

Quantum Mechanical Studies of Electrocatalysts for the Hydrogen and Oxygen Evolution Reactions

2026-05-08T23:41:30Z

by Tkalych, Alexander J., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10751887
Format: Books

Exploring Excited States of Transition Metal Photocatalysts with Time Dependent Density Functional Theory

2026-05-08T23:41:30Z

by Nite, Collette M., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10751820
Format: Books

Synthesis and Biological Evaluation of Tumor Targeting Drug Delivery System: BLC and BLT-s-05 Conjugates and Computational Structural-Based Design and Structure-Activity Relationship Study of Fluorinated Combretastatin Analogues

2026-05-08T23:41:30Z

by Zong, Yao, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10932595
Format: Books

Stochastic Kinetics and Molecular Dynamics of Hydrogen Combustion

2026-05-08T23:41:30Z

by Newcomb, Lucas B., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10808655
Format: Books

New Approaches to Quantitative Proteomics

2026-05-08T23:41:30Z

by Johnson, Hannah, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13872204
Format: Books

Development of a Computerized Database and a Simulation Model for Study of Electrodeposits From Aqueous, Non-Aqueous and Mixed Solvent Baths, Using Direct and Pulse-Plating Currents

2026-05-08T23:41:30Z

by Srivastava, Hari Om, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10832697
Format: Books

Fast Isotope Ratio Mass Spectrometry (FIRMS): A Tandem Mass Spectrometry Technique for the Rapid and Semi-comprehensive Evaluation of Isotope Ratios

2026-05-08T23:41:30Z

by Ochieng, Fredrick, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10810615
Format: Books

Corannulene eta(ETA)5-coordination with Transition Metals: A Theoretical Study

2026-05-08T23:41:30Z

by Lu, Xiang, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10793003
Format: Books

Electron-nuclear Dynamics in Noble Metal Nanoparticles

2026-05-08T23:41:30Z

by Senanayake, Ravithree Dhaneeka, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10793055
Format: Books

Theoretical Calculations on Hydride Transfer Systems

2026-05-08T23:41:30Z

by Firkins, Simon, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13871340
Format: Books

Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies

2026-05-08T23:41:30Z

by Duarte Ramos Matos, Guilherme, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13419641
Format: Books

Computational Modelling of Protein-Ligand Binding: Steps towards Better Drug Design

2026-05-08T23:41:30Z

by Doudou, Slimane, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13872325
Format: Books

Molecular Orbital Methods: A Pharmaceutical Application and a Parallel Implementation

2026-05-08T23:41:30Z

by Dickens, Robert C., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13870691
Format: Books

A Theoretical Study of Catalysis in the Enzyme Phospholipase A2

2026-05-08T23:41:30Z

by Waszkowycz, Bohdan, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13872263
Format: Books

Explicitly Correlated Gaussian Functions and Rovibrational Spectra of Diatomic Molecules

2026-05-08T23:41:30Z

by Jones, Keith, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10824620
Format: Books

Estimation of Ring Strain Energies of Organic and Metallacycles and the Mechanistic Study of the Reduction of Ketones with 1-Hydridosilatrane

2026-05-08T23:41:30Z

by De Lio, Ashley M., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10788099
Format: Books

A Mapping-Variable Ring Polymer Molecular Dynamics Study of Multi-State Reaction Mechanisms in the Condensed Phase

2026-05-08T23:41:30Z

by Pierre, Sadrach, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10816624
Format: Books

Calcium and Membrane Association for the C2 Domains of Synaptotagmin 1 and Synaptotagmin 7 by Molecular Dynamics

2026-05-08T23:41:30Z

by Chon, Nara Lee, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10789137
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Conformational Fluctuations of Biomolecules Studied Using Molecular Dynamics and Enhanced Sampling

2026-05-08T23:41:30Z

by Gray, Geoffrey M., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10787968
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Molecular Level Studies on the Cannabinoid Receptor Type 1 (CB1): Biased Signaling and MD Simulations

2026-05-08T23:41:30Z

by Al Zoubi, Rufaida M., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10751796
Format: Books

Fast, Atomic-Level Simulations of the Forced Unfolding of Proteins Using a New Membrane Burial Potential

2026-05-08T23:41:30Z

by Wang, Zongan, author. (orcid)0000-0002-7191-1579
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13427435
Format: Books

X-ray Crystallography Studies of the apo and beta-Crustacyanin Proteins

2026-05-08T23:41:30Z

by Cianci, Michele, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13870984
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The Effect of Single Nucleotide Polymorphisms in Apolipoprotein(a) KIV Types 6-9 on Lipoprotein(a) Particle Assembly and Apolipoprotein(a) Secretion In Vitro

2026-05-08T23:41:30Z

by Sayegh, Sera, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10817165
Format: Books

From Virtual High-throughput Screening and Machine Learning to the Discovery and Rational Design of Polymers for Optical Applications

2026-05-08T23:41:30Z

by Afzal, Mohammad Atif Faiz, author. (orcid)0000-0001-8261-2024
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10807879
Format: Books

Rational Design of Anti-diabetic Agents

2026-05-08T23:41:30Z

by Redij, Tejashree, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13861629
Format: Books

Structure-Based Design Targeting HER2 for Breast Cancer

2026-05-08T23:41:30Z

by Guo, Jiaye, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10931018
Format: Books

Computer-Aided Design of Fusion Inhibitors Targeting Ebolavirus

2026-05-08T23:41:30Z

by Singleton, Courtney Diane, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10746080
Format: Books

Computational Studies of the Thioredoxin Superfamily: Insight into the Electrostatics Properties

2026-05-08T23:41:30Z

by Moutevelis, Efrosini, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13870663
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Development and Application of Analysis Tools Optimized For Intrinsically Disordered Proteins

2026-05-08T23:41:30Z

by Connolly, Timothy G., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10680779
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Uncertainty in Combustion Reaction Rates and Its Effects on Combustion Simulations

2026-05-08T23:41:30Z

by Piehl, Joshua A., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10822044
Format: Books

Linear Response at the Basis Set Limit

2026-05-08T23:41:30Z

by Sundahl, Bryan Edman, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13424397
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Developments in the QM/MM Approach to Modelling Polar Molecules and Applications to HIV-1 Protease

2026-05-08T23:41:30Z

by Wang, Qiantao, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13871156
Format: Books

Computational Discovery of Energetic Polynitrogen Compounds at High Pressure

2026-05-08T23:41:30Z

by Steele, Brad A., author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10786754
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Multiscale Computational Fluid Dynamics Modeling: Parallelization and Application to Design and Control of Plasma-Enhanced Chemical Vapor Deposition of Thin Film Solar Cells

2026-05-08T23:41:30Z

by Crose, Marquis Grant, author.
http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10829618
Format: Books