Article
Chemistry, Multidisciplinary
Rui Gao, Hao Wang, Abliz Abdurahman, Weiqian Liang, Xiaotian Lu, Shuyin Wei, Feng Zeng
Summary: This study investigated the interactions between different molecular weight fractions of humic acids (HAs) and nonylphenols (NPs) using various spectroscopic techniques. The results showed that higher molecular weight fractions of HAs exhibited stronger interactions with NPs compared to lower molecular weight fractions, indicating a clear molecular weight-dependent interaction heterogeneity. Additionally, hydroxyl and aromatic compounds were found to be involved in the interaction process between HAs and NPs.
Article
Chemistry, Multidisciplinary
Chao Wang, Yueying Chu, Min Hu, Wenjin Cai, Qiang Wang, Guodong Qi, Shenhui Li, Jun Xu, Feng Deng
Summary: The study demonstrates that electron-deficient cyclopentenyl cations in ZSM-5 zeolite can capture compounds produced in the MTO reaction through noncovalent interactions, including alkanes, methanol, and olefins. These carbocation-induced noncovalent interactions modulate the product selectivity of the hydrocarbon pool reaction. The research identified intermolecular spatial proximities/interactions through two-dimensional C-13-C-13 correlation solid-state NMR spectroscopy.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Organic
Nitika Grover, Keith J. Flanagan, Cristina Trujillo, Christopher J. Kingsbury, Mathias O. Senge
Summary: Bicyclo[1.1.1]pentane (BCP) is extensively studied as a bioisosteric component of drugs. Analysis of BCP derivatives revealed various non-covalent interactions, such as halogen bonding and N-H center dot center dot center dot O contacts, which can be useful for designing BCP analogs of drugs. Computational analysis and structure determinations provide insights into the interaction profiles of BCP derivatives with specific active sites.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Sergey Baykov, Daniil M. Ivanov, Svetlana O. Kasatkina, Bartomeu Galmes, Antonio Frontera, Giuseppe Resnati, Vadim Y. Kukushkin
Summary: The co-crystallization of tetracyanobenzene with haloarenes was studied, and it was found that the stacking interactions and lone pair-pi-hole bonds between the molecules promote the strength of halogen bonding. The stacking interactions increase the ability of haloarenes to act as halogen bonding donors.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Andre Nicolai Petelski, Dario Jorge Roberto Duarte, Nelida Maria Peruchena
Summary: The possibility of interactions between negatively charged oxygen atoms is investigated in this paper, using real space functions and molecular graphs. Based on ab-initio and density functional theories (DFT) methods, it is shown that the oxygen atoms in nitryl halide dimers (XNO2)(2) (X=F, Cl, Br and I), as well as in tetranitromethane and derivatives, are weakly stabilized. Energy decomposition analyses reveal that dispersion and exchange contribute significantly to the stabilization of these complexes. Electron charge density and interacting quantum atoms (IQA) analyses suggest the presence of privileged exchange channels connecting the oxygen atoms, as well as vital electrostatic interactions between oxygen and nitrogen atoms. Additionally, an explanation is provided for the dynamic behavior of nitryl groups in tetranitromethane and derivatives.
Article
Biochemistry & Molecular Biology
Anas Shamsi, Moyad Shahwan, Fahad A. Alhumaydhi, Ameen S. S. Alwashmi, Mohammad Abdullah Aljasir, Suliman A. Alsagaby, Waleed Al Abdulmonem, Md Imtaiyaz Hassan, Asimul Islam
Summary: The study found a significant binding affinity between Memantine and Tf, with a binding constant of 105 M-1. The simulation trajectory indicated that the binding of Memantine to Tf is stable, suggesting further exploration of its role in Alzheimer's disease therapy.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Energy & Fuels
Wei-Wei Yan, Xian-Yong Wei, Jun Li, Zhi-Hao Ma, Guang-Hui Liu, Yang-Yang Zhang, Zhi-Xin Li, Meng-Xiao Wang, Zhi-Min Zong, Bao-Jun Wang
Summary: Different chromatographic methods, including MHPPC and FPC, were utilized to separate CAs and HACAs from coal tar, with a high purity achieved through recrystallization and FPC. The solvation free energies (SFEs) and complex intermolecular interactions (IMIAs) between solvent and solute at the molecular level were investigated using density functional theory and molecular dynamics. The number of aromatic rings in each compound showed a positive correlation with the difference in SFE, and various intermolecular interactions were involved in the separations.
Review
Chemistry, Organic
Minzan Zuo, Krishnasamy Velmurugan, Kaiya Wang, Xueqi Tian, Xiao-Yu Hu
Summary: This minireview discusses the unique characteristics of macrocycles for photocatalysis, emphasizing their role in photochemical transformation and catalytic reactivity, as well as the assistance of macrocyclic-hosts in energy transfer. It categorizes macrocycles into commonly used supramolecular hosts and clarifies the mechanisms of photocatalytic reactions. Future research efforts and applications of macrocycles and supramolecular hybrid materials in photocatalysis are also explored.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
He Bian, Fang Xu, Aiting Kan, Shengchao Wei, Huiming Zhang, Shiguo Zhang, Lijun Zhu, Daohong Xia
Summary: This research reveals the mechanism of asphaltene disaggregation by alkylated treatment through experimental and theoretical methods. The study shows that alkylated treatment can effectively disaggregate asphaltenes and delay their reaggregation. Molecular dynamics simulations confirm these findings. The research also explores the impact of different side-chains on asphaltene disaggregation and the role of solvents in affecting this behavior.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Kristaps Ermanis, David C. Gibson, Georgi R. Genov, Robert J. Phipps
Summary: This study explores the interactions and potential origin of selectivity between ions, ligands, and substrates in the enantioselective borylation reaction through computational analysis of a complex system. By gradually building up a detailed understanding of the pairwise components of the system, substantial differences in noncovalent interactions occurring at the stereodetermining transition state for two substrate classes are revealed. Experimental support suggests that prochiral substrates lacking hydrogen bond donor functionality can also achieve high levels of enantioselectivity, potentially through direct interactions with the chiral cation.
Article
Chemistry, Physical
Sumera Zaib, Aliya Ibrar, Imtiaz Khan, Nehal Rana, Rosa M. Gomila, Christopher John McAdam, Abdulaziz A. Al-Askar, Eslam B. Elkaeed, Antonio Frontera
Summary: In this study, a tricyclic aromatic structure, tetrahydrocarbazole (THC), with a nitrile functionality was synthesized, and the noncovalent interactions in the crystal structure of THC were investigated using experimental and theoretical methods. The results showed the presence of extensive N-H...O and O-H...N hydrogen bonds as well as weaker 2r...2r and C-H...2r contacts in the supramolecular assembly of THC. Furthermore, THC exhibited strong inhibitory potential against urease activity. Rating: 8 points.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Ander Camiruaga, Imanol Usabiaga, Camilla Calabrese, Iker Lamas, Francisco J. Basterretxea, Jose A. Fernandez
Summary: The article discusses why nature chose CGAT as the alphabet of life. Through analysis of intermolecular interactions and determination of dimer structures, it was found that adenine-theobromine and 4-aminopyrimidine-theobromine dimers have binding energies close to canonical nucleobases and can adopt Watson-Crick conformations. Nature may have had many options available for building the first informational polymers before ultimately selecting the now canonical CGAT.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Review
Chemistry, Inorganic & Nuclear
Jie Feng, Wen-Xiu Ren, Fei Kong, Yu-Bin Dong
Summary: As highly crystalline advanced porous materials, Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) have gained significant attention for photodynamic therapy (PDT) due to their structural regularity, inherent porosity, extensive functionality, design flexibility, and good biocompatibility. This review summarizes the recent developments of MOF- and COF-based nanomedicines for PDT and its combined antitumor treatments, while also discussing major challenges and future development prospects in this field.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Environmental Sciences
Xiaobo Wang, Yuanyuan Qin, Juanjuan Qin, Xinxin Long, Ting Qi, Rongzhi Chen, Kang Xiao, Jihua Tan
Summary: The interactions between Cu2+ and Zn2+ with WSOCs in PM2.5 were found to be pH-dependent, with metal-H ion exchange, complexation, and electrostatic adsorption. The major binding sites of WSOCs with AHMs were identified as carboxyl, hydroxyl, carbonyl, and aromatic structures, with humic acid-like substances dominating the components. Additionally, Cu2+ significantly impacted the fluorescence quantum yields and humification index of WSOCs, indicating a potential impact on atmospheric environment, human health, and global climate change.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Chemistry, Physical
Ina Erceg, Vida Strasser, Nicolas Somers, Marta Jurkovic, Jasminka Kontrec, Damir Kralj, Rinea Barbir, Ivana Vinkovic Vrcek, Marie Lasgorceix, Anne Leriche, Maja Dutour Sikiric
Summary: This study investigates the interactions between blood serum proteins and biomaterials and their effects on the fate of biomaterials in vivo. The adsorption kinetics and binding interactions of bovine serum albumin (BSA) with different types of biomaterials were studied. The obtained data provide insights for modifying the protein adsorption and binding properties of biomaterials.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Editorial Material
Chemistry, Physical
William E. Meador, Karina Kapusta, Iyanuoluwani Owolabi, Shane A. Autry, Julia Saloni, Wojciech Kolodziejczyk, Nathan I. Hammer, Alex S. Flynt, Glake A. Hill, Jared H. Delcamp
Summary: The cover illustrates the higher fluorescence intensity of a near-infrared dye bound to albumin compared to the dim fluorescence of a single near-infrared dye in an aqueous biological environment. This has important implications for the application of fluorescence probes in biological systems.
Article
Chemistry, Multidisciplinary
Chathuranga S. L. Rathnamalala, Selena Hernandez, Melissa Y. Lucero, Chelsea B. Swartchick, Abdul Kalam Shaik, Nathan I. Hammer, Amanda K. East, Steven R. Gwaltney, Jefferson Chan, Colleen N. Scott
Summary: Shortwave infrared (SWIR) dyes with the ability to absorb light between 900 and 1400 nm are suitable for deep tissue imaging due to reduced light scattering and interference. We developed easily accessible SWIR xanthene dyes based on conjugated structures of a dibenzazepine donor and thiophene (SCR-1), thienothiophene (SCR-2), or bithiophene (SCR-3). By utilizing the aggregation-induced bathochromic shift of SCR-1, we successfully visualized pathological levels of nitric oxide in a drug-induced liver injury model using a ratiometric nanoparticle for NO (rNP-NO) and deep tissue SWIR photoacoustic (PA) imaging. Our work showcases the versatility of this dye series in nanosensor designs for imaging studies.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Morgan A. Perkins, Gregory S. Tschumper
Summary: Three different C3v configurations of the CH3CN/HI dimer have been characterized. The hydrogen bonded CH3CN center dot center dot center dot HI configuration is the global minimum (GM) and a strongly bound halogen-bonded form of the dimer, CH3CN center dot center dot center dot IH, is close in energy to the GM. A third minimum, HI center dot center dot center dot CH3CN, is significantly higher in energy. The computational results support the experimental assignment of a second feature in the HI stretching region of the infrared spectrum to the halogen-bonded configuration.
Article
Chemistry, Multidisciplinary
Pallavi Prasad, Leigh Anna Hunt, Ashley E. Pall, Maduni Ranasinghe, Ashley E. Williams, Timothy L. Stemmler, Borries Demeler, Nathan I. Hammer, Saumen Chakraborty
Summary: This article introduces a new method for protein design, which involves constructing proteins with specific repeat patterns of polar and apolar residues to create a suitable environment for binding metals and producing artificial metalloenzymes. The designed protein successfully achieved hydrogen evolution and has potential applications in alternative energy-relevant catalysis.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Editorial Material
Chemistry, Physical
Ethan C. Lambert, Cameron L. Smith, Robert N. Compton, Nathan I. Hammer
Summary: GHRUNS method isolates solid-state guest molecules inside cage-like host environments for facile acquisition of their Raman spectra, reducing fluorescence and increasing signal to noise ratios, while also preserving samples by reducing thermal degradation and oxidation.
Article
Chemistry, Physical
Kayleigh R. Barlow, Gregory S. Tschumper
Summary: The global minima of urea and thiourea were characterized using the CCSD(T) method and triple-zeta correlation consistent basis sets. The electronic energy discrepancy of urea's C(2v) second-order saddle point was resolved, showing that it is at least 1.5 kcal mol(-1) above the C-2 global minimum regardless of the optimization method. The electronic barriers to inversion in thiourea are considerably smaller than in urea.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Austin L. Dorris, Jonathon Watson, Jacquelyn J. Mosely, Ethan C. Lambert, Gregory S. Tschumper, Jared H. Delcamp, Nathan I. Hammer
Summary: The influence of proaromaticity on the excited state dynamics of NIR-absorbing sensitizer dyes was investigated using TAS and computational chemistry. The addition of a proaromatic pi-bridge stabilized the excited state, resulting in lower excitation energies and longer excited state lifetimes. The dye structure was found to play a significant role in determining excited-state dynamics under standard device conditions on TiO2. The incorporation of excited-state aromaticity led to a 10x increase in excited-state lifetime for dyes with a near 0.5 V lower energy excited state.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biochemistry & Molecular Biology
Matthew A. Saucier, Cameron Smith, Nicholas A. Kruse, Nathan I. Hammer, Jared H. Delcamp
Summary: Fluorescent organic dyes can be tuned to the near-infrared (NIR) region by adding heterocyclic indolizine donors to a BODIPY scaffold, enabling noninvasive high-contrast biological imaging and videos.
Article
Chemistry, Physical
Qing Yun Li, Leigh Anna Hunt, Kalpani Hirunika Wijesinghe, Christine Curiac, Ashley Williams, Amala Dass, Nathan I. Hammer, Jared H. Delcamp
Summary: Strong photoinduced oxidants are crucial for organic synthesis and solar energy conversion. A series of DCBT dyes with varying electron donation strengths on the periphery were studied as organic chromophores that can act as strong photooxidants in catalytic systems. The dyes demonstrated long-lived excited states, making them suitable for catalysis, and visible light driven photosensitized water oxidation was successfully achieved using a water-soluble photosensitizer.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Leigh Anna Hunt, Sanjit Das, Robert W. Lamb, Dinesh Nugegoda, Christine Curiac, Matthew T. Figgins, Ethan C. Lambert, Fengrui Qu, Nathan I. Hammer, Jared H. Delcamp, Charles Edwin Webster, Elizabeth T. Papish
Summary: A series of ruthenium (II) complexes with a tridentate CNC pincer ligand, a bidentate 2,2'-bipyridine ligand, and a monodentate ligand (chloride, bromide, or acetonitrile) were synthesized. These complexes were used as catalysts for visible-light-driven CO2 reduction and were studied for their mechanism and performance through spectroscopy and computational analysis.
Article
Chemistry, Physical
Kayleigh R. Barlow, Gregory S. Tschumper
Summary: The fundamental vibrational frequencies of isolated OCAs- and SCAs- ions, as well as their heavier antimony analogues, are reported for the first time in this study. The analysis was conducted using the MP2 and CCSD(T) ab initio methods with robust basis sets. The results show a good agreement between the experimental Raman vibrational frequencies of the salts and the CCSD(T) VCI frequencies near the CBS limit.
Article
Chemistry, Multidisciplinary
Dilan Karunathilaka, R. M. G. Rajapakse, April E. Hardin, Thomas More Sexton, Nicholas E. Sparks, Jacquelyn J. Mosely, Arnold L. Rheingold, Nathan Hammer, Gregory S. Tschumper, Davita L. Watkins
Summary: This study investigates the effects of solid-state arrangement on the optical and photophysical properties of mixed heterocyclic aromatic oligomers. The findings enhance our understanding of the relationship between molecular and solid-state arrangements and their impact on optoelectronic behavior.
Article
Chemistry, Physical
Nicholas E. Sparks, Austin Dorris, Sajith M. Vijayan, Indika Chandrasiri, Mohammad Farid Zia, Alex Flynt, Nathan Hammer, Davita L. Watkins
Summary: In this work, a donor-acceptor-donor fluorophore was encapsulated using a linear dendritic block copolymer, and a polyethylene glycol derivative was synthesized. The self-assembly, colloidal properties, photophysical and morphological characteristics of the nanoaggregates were compared. Both types of nanoaggregates showed low cytotoxicity and accumulated in the lysosomes of HEK-293 cells. These findings provide interesting insights into NIR fluorophore design and methods to modify the properties of nanoaggregates for bio-imaging.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2022)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)