Article
Chemistry, Physical
Liang Li, Colin Nuckolls, Latha Venkataraman
Summary: In this study, a new design is presented where multiple short one-dimensional topological insulator (1DTI) units are connected linearly or cyclically to create molecular wires with continuous topological state density. Using tight-binding methods, it is shown that the conductance of the linear system is independent of length, while the cyclic systems exhibit an interesting odd-even effect. Based on calculations, resonant transmission with a quantum of conductance is predicted for these systems. These findings are further extended to phenylene-based linear and cyclic 1DTI systems, confirming the length-dependent conductance in such systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Multidisciplinary
Zamin Mamiyev, Christa Fink, Kris Holtgrewe, Herbert Pfnur, Simone Sanna
Summary: Research shows that adsorbed Au double chains on a Si surface are stable and have self-healing abilities at finite temperatures due to the filling of surface electronic bands induced by metal adsorption, strengthening electronic correlation and enhancing stability of the metal atomic chains.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Cheng Bi, Yong Yang
Summary: This study investigates the dynamics of H atoms on a Pt(111) surface using the transfer matrix method and first-principles calculations, demonstrating atomic resonant tunneling phenomenon. It is shown that the rate of H transfer across surface potential fields is significantly reduced due to quantum tunneling effects, decreasing monotonically with temperature within a certain region. The research indicates the nontrivial activities of H-involved reactions at cryogenic conditions, revealing the existence of a nonzero low-temperature limit of rate constant for barrier-crossing processes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Computer Science, Interdisciplinary Applications
Haibo Liu, Tianran Liu, Peixun Yang, Siqi Wang, Xingjian Liu, Yongqing Wang, Te Li
Summary: In this study, the elastic constitutive relation is reestablished based on anharmonic interatomic forces and microscopic finite strain. The explicit expressions of nth-order elastic constants are obtained using the Taylor expansion method. Additionally, an acoustoelastic constitutive model is derived based on the second-order elastic constitutive relation, and its accuracy is verified through molecular dynamics simulations. The results demonstrate that anharmonic interatomic potential is essential for higher-order elastic constitutive relation and acoustoelastic effect.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Chemistry, Applied
Xizhuang Qin, Tao Yang, Zhenyu Liu, Qingya Liu
Summary: This study analyzed the molecular structure of four demineralized low-rank coals using C-13 NMR, and measured bond cleavage by reacting with a hydrogen donor solvent. The results revealed differences in side chains, bridges, and oxygen forms among the different types of coal.
FUEL PROCESSING TECHNOLOGY
(2022)
Article
Chemistry, Physical
Liqiu Yang, Subodh C. Tiwari, Shogo Fukushima, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Paulo S. Branicio
Summary: Nonadiabatic quantum molecular dynamics is used to investigate the evolution of photoexcited states in GeTe. Results reveal a nonthermal path for the loss of long-range order induced by photoexcitation, which triggers local disorder and promotes the formation of wrong bonds. These findings provide an electronic-structure basis for understanding the ultrafast changes in the structure and properties of GeTe and other phase-change materials induced by photoexcitation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
History & Philosophy Of Science
Peter Lang
Summary: This paper introduces the concept of bond order and its correlation with covalent bond energy. Simple expressions are proposed to calculate the energy of homo-nuclear and hetero-nuclear bonds using bond order. Comparison with literature values shows a high agreement between calculated and experimental values in the majority of cases. Bond order reveals the strength and number of bonds in both homo-nuclear and hetero-nuclear covalent bonds.
FOUNDATIONS OF CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Rui Shi
Summary: The ability of water to dissolve biomolecules is crucial for our life. The behavior of water in the hydration shell of proteins has a significant impact on the structure and function of the protein. However, there is still no consensus on whether protein promotes or destroys the structural order of water in its hydration shell. In this study, molecular dynamics simulations and analysis of the hydrogen-bond structure were performed on lysozyme protein in water, revealing that the protein promotes local structural ordering of the hydration water while having a negligible effect on the strength of individual H-bonds. These findings have fundamental implications for the structure and function of biomolecules and provide new insights into the hydration of proteins in water.
COMMUNICATIONS IN THEORETICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Rafael Islas, David Arias-Olivares, Andres Becerra-Buitrago, Luis Carlos Garcia-Sanchez, Lya Neftaly Mendez-Ayon, Bernardo Zuniga-Gutierrez
Summary: In this study, the electronic delocalization of metallacycles based on borazine was analyzed using magnetic and electronic criteria. The results showed that metal-N bonded borazines can be classified as delocalized compounds, while metal-B bonded borazines can be classified as nonaromatic or weak aromatic compounds.
Article
Chemistry, Inorganic & Nuclear
Qiuming Liang, Joshua C. DeMuth, Aleksa Radovic, Nikki J. Wolford, Michael L. Neidig, Datong Song
Summary: Iron-sulfur clusters are important cofactors in living organisms, participating in electron-transfer processes and biosynthesis. Functionalizing small clusters can enhance electron storage capacity and facilitate multi-electron chemical transformations. This study reports the synthesis, structural characterization, and catalytic activity of a diferric [2Fe-2S] cluster functionalized with redox-active ligands, showing rich redox chemistry and catalytic activity in silylation reactions.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Agnaldo R. de Almeida, Douglas X. de Andrade, Guilherme Colherinhas
Summary: In this study, we used molecular dynamics simulations to characterize the structural and energetic interaction of peptide nanoribbons/nanofibers with different lengths. The results showed that these nanostructures are stabilized by hydrogen bonds between the peptides, with an average of 5 to 6 hydrogen bonds per peptide in the nanostructure. The study provides a detailed analysis of structures ranging from 6 to 18 nm in length.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Yuya Tanaka, Yeana Bae, Fumiya Ogasawara, Keita Suzuki, Shuji Kobayashi, Satoshi Kaneko, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita
Summary: Precise control of molecule-electrode interface is achieved by designing ruthenium acetylide molecular wires with long-legged phosphine ligands, allowing for sterically controlled molecule-electrode interface. The observation of sharpened Raman signals for acetylene stretching in the self-assembled monolayers suggests the formation of uniform SAMs due to steric hindrance. Scanning tunneling microscope break-junction study reveals narrow conductance features, indicating a uniform molecular junction and effective electronic interactions unique to the long-legged derivatives.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Agronomy
Ondrej Sedlar, Jiri Balik, Jindrich Cerny, Martin Kulhanek, Michaela Smatanova
Summary: The quality of soil organic matter is crucial for soil structure, carbon sequestration, and pollutant immobilization. A study was conducted in Central Europe to investigate the effect of fertilization on soil organic matter quality after 16-23 years of treatment. Different crop rotations and fertilization treatments were evaluated, and the results showed that the C/N ratio of applied organic fertilizers had a significant correlation with humic acid carbon (C-HA) content, C-HA/C-FA ratio, and humification index in soil. The combination of farmyard manure and mineral fertilization resulted in higher levels of humic acid carbon content, humification rate, and humification index compared to other treatments.
Article
Engineering, Manufacturing
Jie Chen, Erping Deng, Peng Liu, Shaohua Yang, Yongzhang Huang
Summary: This article analyzes the impact mechanism of bond wires failure on the electrothermal characteristics of the IGBT module, showing that it only affects V-CE_wire and has minimal impact on V-CE_Chip. The proposed mechanism can provide guidance for the separation strategy of concurrent failure modes of IGBT modules.
IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Debaditya Chatterjee, Shuoyuan Huang, Kaichen Gu, Jianzhu Ju, Junguang Yu, Harald Bock, Lian Yu, M. D. Ediger, Paul M. Voyles
Summary: Physical vapor deposition is used to create stable organic glass systems with nanoscale orientational and translational ordering of molecules. Using low-dose 4D STEM and a 2 nm probe, we have mapped columnar order in glassy samples of a discotic mesogen. Both vapor-deposited and liquid-cooled glassy films show similar domains of orientation, with size variations depending on processing. These results demonstrate the potential of low-dose 4D STEM for characterizing mesoscale structures in molecular glass systems relevant to organic electronics.
Article
Chemistry, Multidisciplinary
Paul Geerlings, Frank De Proft
Summary: The necessity of incorporating new external variables in the context of conceptual DFT (CDFT) is discussed. Electric and magnetic fields, mechanical forces, and confinement are proposed as valuable new variables. The study shows that these new variables are important for understanding chemical phenomena under different conditions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Bert M. M. Weckhuysen, Monica Calatayud, Frank De Proft
Summary: This paper investigates the adsorption behavior of single late transition metals on a defect-free anatase surface using periodic density functional theory calculations. The results reveal that the interaction strength between the transition metals and the support can be attributed to electron transfer, s-d orbital hybridization effects, or a synergistic effect between both factors. Palladium shows deviating adsorption behavior, which is likely associated with the lower dissociation enthalpy of the Pd-O bond. The reactivity of these systems is evaluated using the Fermi weighted density of states approach, and a model is proposed to predict the adsorption strength of CO on anatase-supported d-metal atoms.
Article
Chemistry, Organic
Javier E. Alfonso-Ramos, Ruben Van Lommel, David Hernandez-Castillo, Frank De Proft, Roy Gonzalez-Aleman, Erik V. Van der Eycken, Gerardo M. Ojeda-Carralero
Summary: 3-Dipolar cycloadditions are commonly used to form five-membered heterocycles, but the cycloadditions involving acyl-isocyanide ylides have not been well explored by the chemical community. In this study, we investigated the mechanistic features of the reaction between acyl-isocyanide ylides and dipolarophiles using density functional theory calculations. We explained the experimental results and predicted opposite regioselectivity for electron-poor and electron-rich dipolarophiles. This study provides insights for the design of new cycloaddition reactions based on the acyl-isocyanide ylides motif.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Mercedes Alonso, Frank De Proft, Tom Bettens, Paul Geerlings
Summary: Anti-Felkin-Anh diastereoselectivity can be achieved by stretching the ketone with a mechanical pulling force. A mechanochemical Felkin-Anh model is proposed based on the distance between the pulling points. The model is validated by density functional theory calculations and the risk of bond rupture is minimized.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Ana V. Cunha, Remco W. A. Havenith, Jari van Gog, Freija De Vleeschouwer, Frank De Proft, Wouter Herrebout
Summary: In this study, the interaction between the halogen atom X and the aromatic ring in the halogen bond complexes CF(3)Xmiddot middot middot Y and C(2)F(3)Xmiddot middot middot Y (with Y = furan, thiophene, selenophene and X = Cl, Br, I) was investigated using DFT and CCSD(T) methods. It was found that the interaction with the pi-bonds in a perpendicular orientation is stronger than the interaction with the in-plane lone pairs of the heteroatom of the aromatic cycle. The interaction energy is dominated by electrostatic, orbital, and dispersion interactions, and the strength of the interaction follows the trend Cl < Br < I.
Article
Chemistry, Multidisciplinary
Stephen E. Brown, Ioanna Mantaloufa, Ryan T. Andrews, Thomas J. Barnes, Martin R. Lees, Frank De Proft, Ana V. Cunha, Sebastian D. Pike
Summary: The molecular titanium-oxo cluster [Ti6O6((OPr)-Pr-i)(6)((O2CBu)-Bu-t)(6)] (1) can be activated by UV light to produce a mixed valent (photoreduced) Ti (iii/iv) cluster, along with alcohol and ketone organic products. Mechanistic studies show a two-electron mechanism utilizing the cluster structure for multielectron reactions. The photoreduced products [Ti6O6((OPr)-Pr-i)(4)((O2CBu)-Bu-t)(6)(sol)(2)] can be isolated and characterized, and undergo onward oxidation under air. The redox reactivity described is only possible in a cluster with multiple Ti sites.
Article
Multidisciplinary Sciences
Thijs Stuyver, Kjell Jorner, Connor W. W. Coley
Summary: Bio-orthogonal click chemistry has had a significant impact on biochemistry, and identifying new candidate reactions is crucial. This study used an automated workflow to compute over 5000 reaction profiles for [3 + 2] cycloadditions, providing valuable information for screening and predicting chemical reactivity. The B3LYP-D3(BJ)/def2-TZVP//B3LYP-D3(BJ)/def2-SVP level of theory was selected for the calculations, and standard conditions and a SMD model were used to mimic physiological conditions.
Article
Chemistry, Multidisciplinary
Thijs Stuyver, Connor W. W. Coley
Summary: Bioorthogonal click chemistry is an essential tool for biochemists. This study presents a computational workflow to discover new bioorthogonal click reactions with promising properties. By sampling a small portion of the search space, a machine learning model is developed and able to accurately predict activation and reaction energies. The screened search space identifies a diverse pool of candidate reactions for future experimental development.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank De Proft
Summary: Designing efficient and selective catalysts for carbon dioxide reduction is an active area of research in homogeneous catalysis. In this study, the catalytic activity of a newly reported Mn(I)-PNP-pincer catalyst with an embedded aromatic ring is investigated. The study systematically examines the catalyst's capability to yield different products and explores the importance of ligand aromaticity and steric effects on metal-ligand cooperativity. The reactivity of the catalyst is probed using conceptual density functional theory and an information-theoretic approach, leading to a novel partitioning of the reaction coordinate into three relevant regions. The results demonstrate that different properties govern the reactivity in these different regions, such as steric effects, electrophilicity/nucleophilicity, or aromaticity. The methodology and analytical tools employed in this study have the potential to be generalized and extended to other catalytic systems, offering insights towards designing improved catalysts.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Lise Vermeersch, Frank De Proft, Vicky Faulkner, Freija De Vleeschouwer
Summary: This study analyzed the governing factors in Lewis acid and non-covalent catalysis of three types of Diels-Alder reactions. The stability of the non-covalent interaction donor-dienophile complex was found to significantly reduce the activation energy. Orbital interactions were shown to be the main driver for catalysis, with electrostatic interactions dominating.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, Masanobu Nakayama
Summary: Rechargeable batteries are essential in the transition from fossil fuels to renewable energy. Solid-state sodium ion batteries are a promising alternative to lithium-based batteries, offering improvement in safety, lifespan, sustainability, and price. The chemical stability of Na3PS4 solid-state electrolyte with sodium metal electrode has been investigated, providing new design principles for optimizing solid-state electrolytes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Nicholas Casetti, Javier E. Alfonso-Ramos, Connor W. Coley, Thijs Stuyver
Summary: This article presents an overview of high-throughput screening workflows that combine molecular quantum mechanical modeling and machine learning. It highlights successful applications and provides a brief outlook on further advances in the field.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Editorial Material
Computer Science, Artificial Intelligence
Kevin A. Spiekermann, Thijs Stuyver, Lagnajit Pattanaik, William H. Green
Summary: The commentary analyzes a recent article that presents a kernel ridge regression model for predicting reaction barrier heights and provides references and results that contradict the statements made in the article. The authors highlight three essential aspects for researchers to consider when creating models for chemical kinetics.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ramon Alain Miranda-Quintana, Alberto Vela, Frank De Proft, Marco Martinez Gonzalez, Jose L. Gazquez
Summary: The hard/soft acid/base (HSAB) principle is fundamental to understanding chemical reactivity preferences. However, the local HSAB principle often fails in making accurate predictions for regioselectivity preferences. By considering both the charge transferred between reacting centers and the charge reorganization within non-reacting parts of the molecule, we propose different reorganization models and corresponding regioselectivity rules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank De Proft
Summary: Mechanochemistry has undergone a renaissance in recent years, with a remarkable interplay between theory and experiment at the molecular level. Quantum mechanochemistry has incorporated various quantum-chemical methods to investigate the impact of external mechanical forces on molecular properties. This contribution provides an overview of recent work on quantum mechanochemistry, covering fundamental topics on reactivity descriptors and applied topics on molecular force probes and stereoselectivity tuning.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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)
