Theoretical and computational chemistry

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5months

10days

FILES UNDER EMBARGO

MOLECULAR COMPUTATIONS AND REACTIVITY STUDIES ON NITROGEN (N)-CONTAINING HETEROCYCLES

thesis posted on 2025-04-25

ADVANCING AUTOMATED REACTION DISCOVERY FOR COMPLEX CHEMICAL SYSTEMS INVOLVING IONIC <b>AND OPEN-SHELL SPECIES</b>

ADVANCING AUTOMATED REACTION DISCOVERY FOR COMPLEX CHEMICAL SYSTEMS INVOLVING IONIC AND OPEN-SHELL SPECIES

thesis posted on 2025-04-19

MACHINE LEARNING STRATEGIES FOR AUTOMATICALLY IDENTIFYING AND GENERATING MOLECULAR STRUCTURES

thesis posted on 2025-03-27

Tianfan Jin

21days

FILES UNDER EMBARGO

Reactions of Hydrazines, Reactions of the MMH Radical Cation, and Statistical Analysis of a Two-Dimensional Gas Chromatography Method as Compared to the ASTM Method D2425-19 for the Analysis of Aviation Fuels

thesis posted on 2024-12-17

Lauren Barbara Blaudeau

Investigation of Electron Irradiation Induced Amorphous to Crystalline Phase Transformations in Nanostructured Ceramics

thesis posted on 2024-12-05

Nathaniel John Keninger

CHEMICAL SPACE INVADERS: ENHANCING EXPLORATION OF MODULARLY CONSTRUCTED CHEMICAL SPACES USING CONTEXT AWARE AI AGENTS

thesis posted on 2024-10-10

First principles computational studies for electrocatalytic reaction systems

thesis posted on 2024-07-25

Ankita Rajendra Morankar

PARTITION DENSITY FUNCTIONAL THEORY: THEORY AND IMPLEMENTATION

thesis posted on 2024-07-18

PIGMENTS AND PROTEINS: AUTOMATING STRUCTURE-BASED OPTICAL SPECTRA PREDICTION

thesis posted on 2024-07-16

Safa Ahad

Permanent

FILES UNDER EMBARGO

FROM THEORY TO APPLICATION: THE ADDITIVE MANUFACTURING AND COMBUSTION PERFORMANCE OF HIGH ENERGY COMPOSITE GUN PROPELLANTS AND THEIR SOLVENTLESS ALTERNATIVES

thesis posted on 2024-05-20

Aaron Afriat

Theoretical and numerical prediction of ion mobility for flexible all-atom structures under arbitrary fields and subject to structural rearrangement. An initial probing into the effects of internal degrees of freedom.

thesis posted on 2024-04-18

Viraj Dipakbhai Gandhi

Application of the 'Hydrogen Bond Wrapping' Concept for the Computer-Aided Drug Discovery of TMPRSS2 Inhibitors

thesis posted on 2024-04-04

Suraj C Ugrani

BIT BY BIT CHEMISTRY: OPTIMIZATION AND AUTOMATION OF CHEMICAL SYSTEMS

thesis posted on 2024-04-01

Armen G Beck

<i>COHERENT QUANTUM CONTROL AND QUANTUM </i><i>SIMULATION OF CHEMICAL REACTIONS</i>

COHERENT QUANTUM CONTROL AND QUANTUM SIMULATION OF CHEMICAL REACTIONS

thesis posted on 2024-03-18

DEVELOPMENT OF MASS SPECTROMETRIC METHODS FOR FAST IDENTIFICATION OF MUTAGENIC DRUG IMPURITIES AND A GAS-PHASE REACTIVITY STUDY OF GROUND-STATE SINGLET OXENIUM CATIONS VIA ION-MOLECULE REACTIONS

thesis posted on 2023-11-27

Ruth Anyaeche

COMPUTATIONAL PREDICTION AND VALIDATION OF A POLYMER REACTION NETWORK

thesis posted on 2023-11-13

Lawal Adewale Ogunfowora

2months

5days

FILES UNDER EMBARGO

MACHINE LEARNING FACILITATED QUANTUM MECHANIC/MOLECULAR MECHANIC FREE ENERGY SIMULATIONS

thesis posted on 2023-08-30

Ryan Michael Snyder

STRONG ELECTRON CORRELATION FROM PARTITION DENSITY FUNCTIONAL THEORY

thesis posted on 2023-07-20

Yi Shi

THE EFFECT OF MOLECULAR DESIGN ON SPIN DENSITY LOCALIZATION AND RADICAL-INITIATED DEGRADATION OF CONJUGATED RADICAL CATIONS

thesis posted on 2023-07-19

Kaelon Athena Jenkins

MOLECULAR DYNAMICS SIMULATIONS OF SPORE PHOTOPRODUCT CONTAINING DNA SYSTEMS

thesis posted on 2023-05-18

Mellisa Mudukuti Hege

QM/MM Applications and Corrections for Chemical Reactions

thesis posted on 2023-05-18

Bryant J Kim

ELUCIDATING THE CHARGE TRANSPORT OF A RADICAL SYSTEM FROM A COMBINED EXPERIMENTAL AND COMPUTATIONAL APPROACH

thesis posted on 2023-04-27

Ying Tan

ACCELERATING DRUG DISCOVERY AND DEVELOPMENT USING ARTIFICIAL INTELLIGENCE AND PHYSICAL MODELS

thesis posted on 2023-04-25

Godakande Kankanamge P Wijewardhane

TOWARDS AUTOMATED, QUANTITATIVE, AND COMPREHENSIVE REACTION NETWORK PREDICTION

thesis posted on 2023-04-21

Qiyuan Zhao

Combining Semiempirical QM Methods with Atom Dipole Interaction Model for Accurate and Efficient Polarizability Calculations

thesis posted on 2023-02-03

Ryan Scott Young

Cellular and Computational Evaluation of the Structural Pharmacology of Delta Opioid Receptors

thesis posted on 2022-12-05

Yazan J Meqbil

Radiation response and mechanical properties of FeCrAl alloy

thesis posted on 2022-07-28

Tianyi Sun

TARGETED DELIVERY OF BONE ANABOLICS TO BONE FRACTURES FOR ACCELERATED HEALING

thesis posted on 2022-06-21

Jeffery J H Nielsen

DEVELOPMENT OF THE CENTRIFUGALLY TENSIONED METASTABLE FLUID DETECTOR FOR IN-AIR RADON AND ACTINIDE ALPHA DETECTION

thesis posted on 2022-06-21

Mitchell Hemesath

Binucleating Ligands: Design and Reactivity

thesis posted on 2022-06-21

Michael Behlen

Recent Advances in Software for a Density Functional Theory of Molecular Fragments

thesis posted on 2022-04-28

Victor Hugo Gonzalez Chavez

EXPERIMENTAL AND COMPUTATIONAL STUDIES OF HYDROPHOBIC ASSOCIATION AND ION AFFINITY FOR MOLECULAR OIL/WATER INTERFACES

thesis posted on 2022-04-27

Andres Urbina

Catalytic Vinylidene Transfer and Insertion Reactions

thesis posted on 2022-04-20

Annah E Kalb

IMPROVING COARSE-GRAINED SCHEMES WITH APPLICATION TO ORGANIC MIXED CONDUCTORS

thesis posted on 2022-04-18

Aditi Sunil Khot

MASS SPECTROMETRIC METHODS DEVELOPMENT FOR IDENTIFICATION OF DRUG/HERBICIDE SUBSTANCES AND MUTAGENIC IMPURITIES, AND GAS-PHASE REACTIVITY STUDY OF PHENYLCARBYNE ANIONS

thesis posted on 2022-04-18

Erlu Feng

Understanding Electrochemical Interfaces In Energy Storage And Conversion Devices Utilizing First Principles Based Approaches

thesis posted on 2021-09-16

Siddharth Deshpande

DESIGN, SYNTHESIS, AND PRECLINICAL EVALUATION OF LIGAND-TARGETED CONJUGATES FOR CANCER RADIOTHERANOSTICS

thesis posted on 2021-07-29

Spencer D Lindeman

ION-MOLECULE REACTIONS STUDIED BY USING DENSITY FUNCTIONAL THEORY CALCULATIONS AND MASS SPECTROMETRY FOR SATURATED HYDROCARBON ANALYSIS AND THE STUDY OF ORTHO- AND PARA-PYRIDYNES

thesis posted on 2021-07-27

Jacob R Milton

Partition Theory

thesis posted on 2021-04-29

Yanal Oueis

Applications of Deep Neural Networks in Computer-Aided Drug Design

thesis posted on 2021-03-01

Ahmadreza Ghanbarpour Ghouchani