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.
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 …
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), …
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 …
Development Trends And Priority Research Fields Of Electrochemical Discipline In The 15th Five Year Plan Period,
2025
College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, 430072, P. R. China
Development Trends And Priority Research Fields Of Electrochemical Discipline In The 15th Five Year Plan Period, Lin Zhuang, Wen-Bin Cai, Heng-Xing Ji, Qing Li, Gong-Wei Wang, Sen Xin, Qing Zhao, Fang-Yi Cheng, Yu-Guo Guo, Lan-Qun Mao, Yang Tian, Fei Wu, Li-Min Zhang, Yan Xiang, Jin-Song Hu, Rui Cao, Li Xiao, Hua-Bing Tao, Wei Xing, Dong-Ping Zhan, Hong-Gang Liao, Mei-Ling Xiao, Bin Ren, Zhang-Quan Peng, Rui Wen, Xiang Wang, Yue-Feng Song, Hou-Fu Lv, Bao-Yu Xia, Guo-Xiong Wang, Jun Cheng, Zhi-Pan Liu, Min Zhou, Bing Huang, Cun-Pu Li, Yu-Qin Zou, Shuang-Yin Wang, Hai-Bo Lin, Zi-Dong Wei
Journal of Electrochemistry
In fulfillment of the national science-and-technology development agenda, the Department of Chemical Sciences of the National Natural Science Foundation of China (NSFC) convened the Strategic Symposium on the Fifteenth Five-Year (2026–2030) Development Plan for Electrochemistry held in Xiamen on 29 August, 2025—the culminating year of the Fourteenth Five-Year (2021–2025) Development Plan. More than forty leading experts in the field of electrochemistry participated with spanning nine thematic fronts: Interfacial Electrocatalysis, Interfacial Electrochemistry for Energy Storage, Bioelectrochemistry, Electrochemistry of Hydrogen Energy, Electrochemical Micro-/Nano-Manufacturing, Operando Electrochemical Characterization, Electro-Thermal Coupling Catalysis, Theoretical and Computational Electrochemistry, and Electrochemical Synthesis. The forum assembled China’s foremost electrochemical …
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 …
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 …
First Principles Molecular Dynamics Simulations Of Infrared And Raman Vibrational Spectra Of H5o2 +, D5o2 +, Dh4o2 +, And D4ho2 + From 50 To 300 K,
2025
Kennesaw State University
First Principles Molecular Dynamics Simulations Of Infrared And Raman Vibrational Spectra Of H5o2 +, D5o2 +, Dh4o2 +, And D4ho2 + From 50 To 300 K, Oluwaseun Omodemi, Martina Kaledin
Faculty Articles
We report molecular dynamics simulations of infrared (IR) and Raman spectra of H5O2+ and its deuterium-substituted analogs. We use the well-tested HBB potential and dipole surfaces along with a recently fitted polarizability surface of CCSD(T)/aug-cc-pVTZ quality. The focus of the present work is to provide new insights into the O···O stretch region, located in the [500–700] cm–1 spectral range, by means of analyzing the spectra over a broad range of temperatures: from 50 to 300 K. Also, rovibrational thermal averaging was performed to untangle the unusually complex spectra of partially deuterated isotopologues DH4O2+ and D4HO2+ with H and D minority …
Investigating The Redox Properties Of Photoredox Catalysts And Organic Compounds Through Quantum Chemistry,
2025
University of Texas at El Paso
Investigating The Redox Properties Of Photoredox Catalysts And Organic Compounds Through Quantum Chemistry, Peter Girnt
Open Access Theses & Dissertations
This dissertation explores the redox behavior of organic and organometallic systems using density functional theory (DFT), focusing on electron transfer mechanisms and structur –property relationships. The first study investigates the two-electron reduction of bianthrone isomers, revealing a potential-inverted ECE mechanism driven by isomerization and electronic destabilization. The second study examines ruthenium photoredox catalysts, showing that ligand fusion positions significantly affect redox potentials due to backbone dearomatization, while p extension has minimal impact. Together, these findings provide insight into redox tuning strategies and support the rational design of advanced catalysts and electroactive materials.
Series Reports From Professor Wei’S Group Of Chongqing University: Advancements In Electrochemical Energy Conversions (2/4): Report 2: High-Performance Water Splitting Electrocatalysts,
2025
National Key Laboratory of Special Power Supplies, National-Municipal Joint Engineering Laboratory for Chemical Process Intensification and Reaction, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
Series Reports From Professor Wei’S Group Of Chongqing University: Advancements In Electrochemical Energy Conversions (2/4): Report 2: High-Performance Water Splitting Electrocatalysts, Ling Zhang, Wang-Yang Wu, Qiu-Yue Hu, Shi-Dan Yang, Li Li, Rui-Jin Liao, Zi-Dong Wei
Journal of Electrochemistry
The unavailability of high-performance and cost-effective electrocatalysts has impeded the large-scale deployment of alkaline water electrolyzers. Professor Zidong Wei’s group has focused on resolving critical challenges in industrial alkaline electrolysis, particularly elucidating hydrogen and oxygen evolution reaction (HER/OER) mechanisms while addressing the persistent activity-stability trade-off. This review summarizes their decade-long progress in developing advanced electrodes, analyzing the origins of sluggish alkaline HER kinetics and OER stability limitations. Professor Wei proposes a unifying “12345 Principle” as an optimization framework. For HER electrocatalysts, they have identified that metal/metal oxide interfaces create synergistic “chimney effect” and “local electric field enhancement effect”, enhancing selective …
Local Electric Fields Coupled With Cl− Fixation Strategy For Improving Seawater Oxygen Reduction Reaction Performance,
2025
School of Marine Science and Engineering, Hainan University, Haikou 570228, Hainan, China
Local Electric Fields Coupled With Cl− Fixation Strategy For Improving Seawater Oxygen Reduction Reaction Performance, Yu-Rong Liu, Miao Zhang, Yan-Hui Yu, Ya-Lin Liu, Jing Li, Xiao-Dong Shi, Zhen-Ye Kang, Dao-Xiong Wu, Peng Rao, Ying Liang, Xin-Long Tian
Journal of Electrochemistry
Development of robust electrocatalyst for oxygen reduction reaction (ORR) in a seawater electrolyte is the key to realize seawater electrolyte-based zinc-air batteries (SZABs). Herein, constructing a local electric field coupled with chloride ions (Cl−) fixation strategy in dual single-atom catalysts (DSACs) was proposed, and the resultant catalyst delivered considerable ORR performance in a seawater electrolyte, with a high half-wave potential (E1/2) of 0.868 V and a good maximum power density (Pmax) of 182 mW·cm−2 in the assembled SZABs, much higher than those of the Pt/C catalyst (E1/2: 0.846 V; Pmax: 150 mW·cm−2 …
Allosteric Control Overcomes Steric Limitations For Neutralizing Antibodies Targeting Conserved Binding Epitopes Of The Sars-Cov-2 Spike Protein: Exploring The Intersection Of Binding, Allostery, And Immune Escape With A Multimodal Computational Approach, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker
Mathematics, Physics, and Computer Science Faculty Articles and Research
Understanding the atomistic basis of multi-layer mechanisms employed by broadly reactive neutralizing antibodies of the SARS-CoV-2 spike protein without directly blocking receptor engagement remains an important challenge in coronavirus immunology. Class 4 antibodies represent an intriguing case: they target a deeply conserved, cryptic epitope on the receptor-binding domain yet exhibit variable neutralization potency across subgroups F1 (CR3022, EY6A, COVA1-16), F2 (DH1047), and F3 (S2X259). The molecular basis for this variability is not fully understood. Here, we employed a multi-modal computational approach integrating atomistic and coarse-grained molecular dynamics simulations, binding free energy calculations, mutational scanning, and dynamic network analysis to elucidate …
The Role Of Water In Peptide Behavior And Peptide-Based Water-Responsive Crystals,
2025
CUNY Graduate Center
The Role Of Water In Peptide Behavior And Peptide-Based Water-Responsive Crystals, Janel Jannette Rivera Cancel
Dissertations, Theses, and Capstone Projects
Water plays a crucial role in shaping the behavior and function of biomolecules across the liquid, supercooled, and glassy states. This thesis presents a dual approach combining computational simulations and experimental investigations to explore the influence of water on biomolecular systems, particularly peptide-based materials. We employ molecular dynamics simulations to study the hydration-dependent structural dynamics of homopolymer peptides. Simulations were carried out across a range of temperatures and pressures to analyze changes in hydration and structural stability, shedding light on the behavior of peptides under supercooled and glassy conditions. These studies are especially relevant for understanding biomolecular stability in cryopreservation. …
