Novel Chiral Interstellar Molecules: Quantum Anharmonic Ir And Vcd Predictions,
2026
Michigan Technological University
Novel Chiral Interstellar Molecules: Quantum Anharmonic Ir And Vcd Predictions, Meredith Paik
Dissertations, Master's Theses and Master's Reports
The 2016 discovery of the chiral molecule propylene oxide (C3H6O) in the interstellar medium (ISM) has opened new avenues into explaining the origin of biomolecular homochirality on Earth. Thus, studies of chiral molecules in the ISM may be able to reveal more about the mechanism behind homochirality. However, while the search for chiral molecules in space has become an active field of study, astrochemical researchers have yet to detect other chiral molecules in the ISM. For this purpose, numerous characteristics for detectability have been outlined that may facilitate the discovery of other interstellar chiral molecules. With …
Computer-Aided Molecular Design To Identify More Environmentally Friendly Pfas,
2026
The University of Akron
Computer-Aided Molecular Design To Identify More Environmentally Friendly Pfas, Melvin M. Keita
Williams Honors College, Honors Research Projects
The goal of this project is to inversely design alternatives to per- and polyfluoroalkyl substances (PFAS) using Computer-Aided Molecular Design (CAMD). PFAS, also described as “forever chemicals”, have been used in industry and consumer products since the 1940s. PFAS can be found in drinking water, food, food packaging, waste sites, and other sources. Exposure to different PFAS can lead to increased risks of some cancers, immune effects, and reproductive effects. Pulling from existing data, this project will use quantitative structure-property relationships (QSPRs) to design PFAS alternatives that possess optimal properties to prevent adsorption into drinking water and other potential sources …
Additional Information For Fully Anharmonic Ir Spectra Of Neutral Polycyclic Aromatic Hydrocarbons With Up To 38 Carbons,
2026
University of Mississippi
Additional Information For Fully Anharmonic Ir Spectra Of Neutral Polycyclic Aromatic Hydrocarbons With Up To 38 Carbons, Nolan J. H. White, Vincent J. Esposito, Christiaan Boersma, Louis J. Allamandola, Jesse D. Bregman, Alexandros Maragkoudakis, Pasquale Temi, Ryan C. Fortenberry
Faculty and Student Publications
Interstellar aromatic infrared band (AIB) spectra are showing strong agreement with presently-computed, anharmonic spectra for various types of polycyclic aromatic hydrocarbons (PAH) determined using a novel semi-empirical quantum chemical method. Since the AIB spectrum is a blend of emission spectra from a vast number of different PAHs, likely with an array of different molecular structures, the spectra for a sample set of 31 PAHs ranging in size from naphthalene (C$_{10}$H$_8$) up to circumbiphenyl (C$_{38}$H$_{16}$) are combined giving consideration to almost all PAH structural motifs. The computed, numerical quartic force fields coupled to second-order vibrational perturbation theory clearly confirm that PAH …
Elucidating The Impacts Of Non-Covalent Interactions In Organic Materials Through A Multiscale Computational Approach,
2026
University of Kentucky
Elucidating The Impacts Of Non-Covalent Interactions In Organic Materials Through A Multiscale Computational Approach, Sashen A. Ruhunage
Theses and Dissertations--Chemistry
Noncovalent interactions (NCIs) in π-conjugated organic materials serve as tunable levers that influence molecular structure and intermolecular interactions in the condensed phase and, in turn, impact the electronic, optical, and mechanical properties of these materials. NCIs include attractive dispersion, electrostatic, and induction interactions, as well as repulsive exchange interactions. However, how to design materials with NCI considerations remains an open question across many fields. Here, we seek to provide an electronic and atomistic perspective on these interactions through multiscale simulations to aid materials design, processing, and performance optimization. In this study, we investigate NCIs and their effects across various systems …
Data-Driven Analysis And Atomistic Simulations Of Next-Generation Materials For Energy Conversion And Storage,
2025
New Jersey Institute of Technology
Data-Driven Analysis And Atomistic Simulations Of Next-Generation Materials For Energy Conversion And Storage, Yuliang Shi
Dissertations
Metal-organic frameworks (MOFs), with their modular architectures and tunable properties, represent an especially rich domain for accelerated material design and discovery for a range of diverse applications. Within this class of multifunctional materials, two-dimensional (2D) electrically conductive MOFs (EC MOFs) are of particular interest, as their 7r-stacked layered structures combine permanent porosity with electronic conductivity, enabling potential breakthroughs in energy storage, energy conversion, and quantum sensing. But the discovery and design of new EC MOFs based on expensive experimental screening is increasingly impractical due to the infinite chemical space. Furthermore, the practical implementation of EC MOFs for specific tasks depends …
Two Members Of The Editorial Board Of Journal Electrochemistry, Kai Wu Elected As An Academician Of The Chinese Academy Of Engineering And Yi Cui A Foreign Academician Of The Chinese Academy Of Sciences,
2025
Chinese Chemical Society | Xiamen University
Two Members Of The Editorial Board Of Journal Electrochemistry, Kai Wu Elected As An Academician Of The Chinese Academy Of Engineering And Yi Cui A Foreign Academician Of The Chinese Academy Of Sciences, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Electrochemical Characterization And Modulation Of Biological Processes,
2025
Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
Electrochemical Characterization And Modulation Of Biological Processes, Yue-Qi Li, Wei-Hua Huang, De-Chen Jiang, Bao-Hong Liu, Bin Su, Yang Tian, Jing-Juan Xu, Ping Yu, Feng Zhao, Huang-Xian Ju, Jing-Hong Li
Journal of Electrochemistry
Electrochemical processes lie at the core of biological function, governing energy transduction, metabolic flux, and molecular signaling. Recent advances in electrochemical science now allow these processes to be probed and controlled with unprecedented spatial, temporal, and chemical resolution. In this review, we present an integrated framework that progresses from fundamental mechanisms to analytical technologies and functional modulation. We begin by outlining electron transfer pathways in mitochondrial respiration, microbial extracellular electron transfer, and DNA- and protein-based charge conduction, followed by the principles of photon-electron conversion in photosynthesis and the central role of redox equilibrium in coordinating cellular responses. We then highlight …
Journal Of Electrochemistry Officially Indexed By Leading Oa Databases Oarl And Coaj,
2025
Chinese Chemical Society | Xiamen University
Journal Of Electrochemistry Officially Indexed By Leading Oa Databases Oarl And Coaj, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Feature Column Of Journal Of Electrochemistry Nominated For 2025 Top 10 Famous Columns Of Fujian Provincial Newspapers And Periodicals,
2025
Chinese Chemical Society | Xiamen University
Feature Column Of Journal Of Electrochemistry Nominated For 2025 Top 10 Famous Columns Of Fujian Provincial Newspapers And Periodicals, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Quantitative Structure-Activity Relationship, Pharmacokinetics, Drug-Likeness, Toxicity, And Molecular Docking Studies Of 4-N-(Methyl)-4-Aminoquinoline Derivatives As Antimalarial Compounds,
2025
Department of Chemistry, Faculty of Science and Technology, Universitas Sembilanbelas November Kolaka, Southeast Sulawesi 93517, Indonesia
Quantitative Structure-Activity Relationship, Pharmacokinetics, Drug-Likeness, Toxicity, And Molecular Docking Studies Of 4-N-(Methyl)-4-Aminoquinoline Derivatives As Antimalarial Compounds, Muhamad Jalil Baari, Devi Hardiyanti
Makara Journal of Science
Antimalarial drug resistance has encouraged various innovations to develop novel drug compounds that are effective, feasible, and safe, adhering to health standards. One way to do that is by observing and predicting the biological activity of drug compounds using quantitative structure–activity relationship (QSAR) analysis. In this study, QSAR analysis was conducted on the 4-N-(methyl)-4-aminoquinoline derivatives, which effectively inhibit the growth of Plasmodium falciparum as a source of malaria. The research stages involved molecular structure modeling, molecular geometry optimization using the AM1 semi-empirical method, and QSAR descriptor calculations, including electronic (atomic charges (q), HOMO and LUMO energies, polarizability (α), …
Microplastic Degradation Using Laccase Enzyme From Trametes Hirsuta: In The Silico Study,
2025
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pamulang, Banten 15417, Indonesia
Microplastic Degradation Using Laccase Enzyme From Trametes Hirsuta: In The Silico Study, Hanzhola Gusman Riyanto, Diana Sylvia
Makara Journal of Science
Microplastics are a serious global problem that arises worldwide because of their widespread use. Exposure to microplastics can negatively affect human and environmental health. In this study, we used molecular docking methods with MOE software (version 2014.0901) to investigate the interaction between the laccase enzyme and several microplastic compounds as a preliminary study of microplastic degradation using enzymes. The Quantitative Structure Analysis Relationship (QSAR) analysis revealed that all microplastic ligands had higher Pa values than Pi, indicating that the laccase enzyme may be biologically active. The findings of the present study show that polyamide (PA) has the lowest binding energy …
Discovery Of The Multi-Ion Bridge Intermediate: A Computational Exploration Of The Mechanism For Azomethine Ylide Formation From N-Oxides,
2025
Duquesne University
Discovery Of The Multi-Ion Bridge Intermediate: A Computational Exploration Of The Mechanism For Azomethine Ylide Formation From N-Oxides, Martin J. Neal
Electronic Theses and Dissertations
Density functional theory (DFT) provides a method for calculating the ground-state energies of complex molecular systems through evaluating the electron density instead of the full wave function. When results match either experimental outcomes, calculations with DFT offer a computationally efficient method to help explain chemical phenomena. The transformation of tertiary amine N-oxides to azomethine ylides, a simple route to the precursor for 1,3-dipolar cycloadditions that result in the pyrrolidine scaffolds found in natural products, has received only minimal attention due to concerns that its mechanism includes a highly electrophilic intermediate. Utilizing DFT to model the mechanism of the conversion …
Exploration Of Euclidean Distances In Five-Dimensional Color Space As Proof-Of-Concept For Identification Of Promising Alternatives To Platinum-Based Cancer Drug Candidates,
2025
Lipscomb University
Exploration Of Euclidean Distances In Five-Dimensional Color Space As Proof-Of-Concept For Identification Of Promising Alternatives To Platinum-Based Cancer Drug Candidates, Kiomi Tanakura, Elena G. Harvey
Student Scholar Symposium
Cisplatin, cis-Pt(NH3)2Cl2, is one of the most successful anticancer drugs of all time. However, it has some negative aspects, including toxicity to healthy cells, side effects, and cost. Our goal in this project is to design metal-based anticancer drugs that would be less expensive, less toxic, and more efficient for cancer patients than cisplatin. To begin this research we calculated Euclidean distances - as used by computerized recognition systems - to compare the properties of colors within seasonal palettes that are proven and visible to the eye. These Euclidean distances were then used …
Computational Molecular Docking Of Fluorinated Morphine Derivatives For Improved Pain Management,
2025
Chapman University
Computational Molecular Docking Of Fluorinated Morphine Derivatives For Improved Pain Management, Mirabella Romano, Emily Chen
Student Scholar Symposium Abstracts and Posters
The opioid epidemic impacts 60 million people worldwide every year. Morphine, a commonly prescribed opioid, binds to the μ-opioid receptor (MOR) in the body via protonation of its tertiary amino group and the MOR. An unfortunate side effect of this binding process is its non-selectivity in both peripheral and central tissues. While activation within inflamed peripheral tissues results in pain relief, activation within central tissues results in the unwanted and addictive side effects of opioids. Because there is a discrepancy in pH between healthy (central) and inflamed (peripheral) tissue, selective binding within the inflamed tissues could provide pain relief without …
Peptoid-Based Molecular Analysis Utilizing High-Speed Molecular Dynamics Methods,
2025
University of New Orleans
Peptoid-Based Molecular Analysis Utilizing High-Speed Molecular Dynamics Methods, In Chul Hwang
LSU New Orleans Theses and Dissertations
Polypeptoids are N-substituted glycine polymers, which differ from peptides in the placement of the side chain being present on the amide nitrogen rather than the backbone Cα. While both peptoids and peptides are composed of linked amino acids, the structural changes resulting from the differing origin of the side chain leads to distinct backbone structure, as well as remove the chirality found in the peptide structure. These differences lead peptoids to have different physiochemical and biological properties, such as being resistant to proteolysis and diverse three-dimensional structures that are not observed in peptides. With the shifting of the …
Symmetry, Stability, And Robust Optimization Strategies For Nonorthogonal Multiconfiguration Self-Consistent Field Wavefunctions.,
2025
University of Louisville
Symmetry, Stability, And Robust Optimization Strategies For Nonorthogonal Multiconfiguration Self-Consistent Field Wavefunctions., Zihui Song
Electronic Theses and Dissertations
The "different orbital different configuration" (DODC) framework is a general formulation of multireference wavefunctions that allows each configuration (determinant) to possess its own set of optimized molecular orbitals, rather than sharing a common orbital basis as in conventional orthogonal configuration interaction (CI) or Complete Active Space Self-Consistent Field (CASSCF) methods. One prominent example of the DODC framework is the Nonorthogonal Configuration Interaction (NOCI) method, which relaxes the orthogonality constraint between the orbitals of different configurations. This relaxation enables a compact yet flexible description of systems exhibiting strong correlation. By employing multiple nonorthogonal reference determinants, NOCI naturally incorporates orbital relaxation and …
Divergent Responses Of Branched-Chain And Straight-Chain Lipid Membranes To Butanol Stress Revealed By All-Atom Molecular Dynamics Simulations,
2025
East Tennessee State University
Divergent Responses Of Branched-Chain And Straight-Chain Lipid Membranes To Butanol Stress Revealed By All-Atom Molecular Dynamics Simulations, Joshua Olaf Aggrey
Electronic Theses and Dissertations
Membrane integrity under chemical stress is critical to cellular survival and industrial microbial bioproduction, yet the molecular basis of bilayer resilience remains poorly understood. Using all-atom molecular dynamics simulation, we compare the effect of increasing concentrations of 1‑butanol on membranes composed of straight-chain (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, DPPC) and branched-chain (1-anteiso-palmitoyl-2-palmitoyl-sn-glycero-3-phosphocholine, APPC) lipids, which differ in the point of attachment of a single methyl group. In the absence of butanol, both membranes exhibit well-ordered architectures consistent with experimental benchmarks; however, under increasing solvent stress, their behaviors diverge markedly. DPPC membranes display gradual thinning, modest area per lipid …
Regulating Lithium Metal Nucleation And Growth For Dendrite Suppression: From Liquid-Electrolyte To Solid-State Batteries,
2025
Tianjin Key Laboratory of Advanced Carbon and Electrochemical Energy Storage, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300350, P. R. China
Regulating Lithium Metal Nucleation And Growth For Dendrite Suppression: From Liquid-Electrolyte To Solid-State Batteries, Ao Du, Juan Zhang, Pan Xu, Ya-Jie Li, Kang-Yu Yi, Zhen-Zhen Shen, Hui-Lin Ge, Guang-Wen Zhang, Chao-Hui Zhang, Yu-Hao Wang, Chen-Zi Zhao, Meng-Yang Xu, Yu-Lin Jie, Rui Wen, Shu-Hong Jiao, Si-Qi Shi, Qiang Zhang, Chun-Peng Yang, Yu-Guo Guo
Journal of Electrochemistry
Lithium metal anodes, with a theoretical capacity of up to 3860 mAh·g−1, are regarded as the cornerstone for developing next-generation high-energy-density batteries. However, several key challenges hinder their practical applications, including dendrite formation, unstable solid electrolyte interphase (SEI), side reactions with electrolytes, and associated safety risks. This review systematically explores the mechanisms of lithium nucleation, growth, and stripping in both liquid and solid-state battery systems, analyzing critical theoretical concepts like heterogeneous nucleation thermodynamics, surface diffusion kinetics, space charge effects, and SEI-induced nucleation, which are crucial for understanding the genesis of dendrite growth. Additionally, the review discusses the electrochemical-mechanical …
Strategies For Obtaining High-Performance Li-Ion Solid-State Electrolytes For Solid-State Batteries,
2025
Hubei Key Laboratory of Electrochemical Power Sources, College of Chemistry & Molecular Science, Wuhan University, Wuhan, Hubei 430072, P. R. China
Strategies For Obtaining High-Performance Li-Ion Solid-State Electrolytes For Solid-State Batteries, Yi-Cheng Deng, Zi-Chang You, Geng-Zhong Lin, Guo Tang, Jing-Hua Wu, Zhi-Min Zhou, Xiang-Chun Zhuang, Li-Xuan Yang, Zhen-Jie Zhang, Zhao-Yin Wen, Xia-Yin Yao, Chang-Hong Wang, Qian Zhou, Guang-Lei Cui, Ping He, Hui Li, Xin-Ping Ai
Journal of Electrochemistry
With the widespread adoption of lithium-ion batteries (LIBs), safety concerns associated with flammable organic electrolytes have become increasingly critical. Solid-state lithium batteries (SSLBs), with enhanced safety and higher energy density potential, are regarded as a promising next-generation energy storage technology. However, the practical application of solid-state electrolytes (SSEs) remains hindered by several challenges, including low Li+ ion conductivity, poor interfacial compatibility with electrodes, unfavorable mechanical properties and difficulties in scalable manufacturing. This review systematically examines recent progress in SSEs, including inorganic types (oxides, sulfides, halides), organic types (polymers, plastic crystals, poly(ionic liquids) (PILs)), and the emerging class of soft …
High-Voltage Solid-State Lithium Batteries: A Review Of Electrolyte Design, Interface Engineering, And Future Perspectives,
2025
School of Energy and Power Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China
High-Voltage Solid-State Lithium Batteries: A Review Of Electrolyte Design, Interface Engineering, And Future Perspectives, Cheng Yang, Zi-Xin Liang, Ming-Yun Zhang, Ming-Zhe Chen, Kai Zhang, Li-Min Zhou
Journal of Electrochemistry
Solid-state lithium batteries have become a research hotspot in the field of large-scale energy storage due to their excellent safety performance. The development of high-voltage positive electrode materials matched with lithium metal anode have advanced the energy density of solid-state lithium batteries close to or even exceeding that of lithium batteries based on a liquid electrolyte, which is expected to be commercialized in the future. However, in high voltage conditions (> 4.3 V), the decomposition of electrolyte components, structural degradation, and interface side reactions significantly reduce battery performance and hinder its further development. This review summarizes the latest research progress …
