Article
Chemistry, Multidisciplinary
Sai Chen, Zhi-Jian Zhao, Rentao Mu, Xin Chang, Jun Luo, Stephen C. Purdy, A. Jeremy Kropf, Guodong Sun, Chunlei Pei, Jeffrey T. Miller, Xiaohong Zhou, Evgeny Vovk, Yong Yang, Jinlong Gong
Summary: The single-site [PtZn4] catalyst developed in this study exhibits high selectivity and ultra-stability, achieving over 95% propylene selectivity in a high temperature range, with no obvious deactivation observed during long-term testing. The surface [PtZn4] ensembles in PtZn IMAs serve as key active site structures, promoting the C-H cleavage of propane while inhibiting further dehydrogenation of surface-bounded propylene, thereby improving selectivity and stability.
Article
Chemistry, Multidisciplinary
Augie Atqa, Masataka Yoshida, Masanori Wakizaka, Wang-Jae Chun, Akira Oda, Takane Imaoka, Kimihisa Yamamoto
Summary: We propose a partially-oxidised bimetallic Mo-Pt subnanoparticle (Mo4Pt8Ox) that facilitates thermally-driven CO2 hydrogenation to CO at room temperature and atmospheric pressure. A mechanistic study elucidated the entire catalytic cycle of the reaction, from CO2 activation to catalyst reactivation. DFT calculations showed that alloying with Mo decreases the activation barrier by weakening CO adsorption, presenting a potential pathway for low-energy CO2 conversion.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Organic
Tomas Carny, Peter Kisszekelyi, Martin Markovic, Tibor Gracza, Peter Koos, Radovan Sebesta
Summary: Here, we present the development of mechanochemical amino- and oxycarbonylation reactions using FeBr2(CO)(4) as a solid CO source. This Pd/XantPhos-catalyzed reaction enables the synthesis of a wide range of carboxamides and esters from aryl iodides and various amines or phenols. Notably, both primary and secondary amines, including amino acids, can be used as N-nucleophiles.
Article
Chemistry, Physical
C. I. Leon-Pimentel, H. Saint-Martin, A. Ramirez-Solis
Summary: The structural and dynamical properties of Sr2+ and Ba2+ dications in ammonia microsolvation environments were investigated using hybrid density functional theory Born-Oppenheimer molecular dynamics. The results were compared with previous studies on [Mg(NH3)n]2+ and [Ca(NH3)n]2+ systems. Vibrational and EXAFS spectra of [Sr(NH3)n]2+ and [Ba(NH3)n]2+ systems were reported for the first time. It was found that alkaline earth dications have coordination numbers in ammonia as follows: Mg2+ (6) < Ca2+ (8) < Sr2+ (8.3) < Ba2+ (9.4). The coordination structures exhibit greater flexibility and deviate from the simple hexamine geometry in the solid phase.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Alice E. Dearle, Daniel J. Cutler, Marco Coletta, Edward Lee, Sourav Dey, Sergio Sanz, Hector W. L. Fraser, Gary S. Nichol, Gopalan Rajaraman, Juergen Schnack, Leroy Cronin, Euan K. Brechin
Summary: The dissolution of FeBr3 in a mixture of acetonitrile and 3,4-lutidine in the presence of an amine leads to the formation of an [Fe-30] molecular metal oxide with alternating layers of tetrahedral and octahedral Fe-III ions. Mass spectrometry suggests quick formation and stability in solution, while magnetic measurements and DFT calculations reveal competing antiferromagnetic exchange interactions.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Fatemeh Keshavarz, Nima Rezaei, Bernardo Barbiellini
Summary: [Fe4S4] or [4S-4Fe] clusters play a crucial role in storing and transferring electrons in cellular processes and have the potential to be used in metal-organic frameworks (MOFs) for various applications. By studying the adsorption of different molecules onto [Fe4S4]-based MOFs, we found that while MOF formation improves the stability of [Fe4S4] clusters, it reduces their adsorption efficiency. Our findings suggest the potential industrial applications of these [Fe4S4]-based MOFs, particularly for selective NO2 adsorption.
Article
Chemistry, Physical
Qi-Yuan Fan, Ye Wang, Jun Cheng
Summary: Small cluster catalysts exhibit complex structural dynamic effects during catalytic reactions, with temperature significantly impacting their catalytic performance. The size of clusters also plays a crucial role in dynamic effects and sensitivity to temperature changes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Yuki Akanuma, Takane Imaoka, Hiroyasu Sato, Kimihisa Yamamoto
Summary: Controversy surrounds the roles of metal core and shell in photoluminescence of ligand-protected metal nanoclusters. The inclusion of silver ions in a platinum-thiolate complex led to a significant increase in photoluminescent quantum yield. DFT calculations showed that LUMO, with contributions from Ag s-orbital and Pt d-orbitals, played a critical role in suppressing structural distortion in the excited state.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Applied
Allen Burton, Eugene Terefenko, Hao Wang, Michele Paccagnini, Aaron Sattler
Summary: This study investigates the role of alkali cations and siloxy/silanol nests in stabilizing platinum clusters on allsilica zeolites. The results show that stable platinum particles can be produced by impregnating platinum onto an alkalication-containing all-silica MFI or by deboronating a borosilicate to create silanol nests and then co-impregnating with potassium and platinum sources. Stable platinum clusters can be achieved by synthesizing the all-silica zeolite in the presence of platinum and alkali cations, impregnating platinum on an all-silica sample with a high concentration of alkali cations, or co-impregnating platinum and alkali metal cations onto a calcined zeolite with a high density of internal silanol nests.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Applied
Allen Burton, Eugene Terefenko, Hao Wang, Michele Paccagnini, Aaron Sattler
Summary: In this study, the role of alkali cations and siloxy/silanol nests in stabilizing platinum clusters on allsilica zeolites is examined. It is demonstrated that stable platinum particles can be produced either by impregnating platinum onto an alkalication-containing all-silica zeolite or by deboronating a borosilicate to create silanol nests and then co-impregnating with potassium and platinum sources. The study highlights the importance of internal silanol/siloxy nests in stabilizing platinum clusters.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Physical
Wanrong Huang, Qingyue Zhang, Rui Wang, Zhonghua Liu, Yu Zhu, Famin Yu, Boon K. Teo, Zhigang Wang
Summary: A new type of excimer formation was discovered, which originates from the short-lived excited-state dimer of superatomic dimers. Theoretical investigation reveals that the physical adsorption states and the chemical adsorption excited state have different energy levels and properties, with the chemical adsorption state able to transform into the physical adsorption state by crossing a shallow energy barrier.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Inorganic & Nuclear
Camila Fontes Neves da Silva, Eduardo Tonon de Almeida, Sofia Nikolaou, Anamaria Dias Pereira Alexiou
Summary: This study systematically investigates the thermal decomposition and thermal stability of ten representative triruthenium clusters, showing that their thermal decomposition path and stability depend on the nature of ligands, with the metallic core collapsing upon acetates oxidation in the range from 270 to 300 degrees C.
Article
Geochemistry & Geophysics
Alexander Simakin, Tamara Salova, Anastassia Y. Borisova, Gleb S. Pokrovski, Olga Shaposhnikova, Oksana Tyutyunnik, Galina Bondarenko, Alexey Nekrasov, Sergey I. Isaenko
Summary: In this study, the solubility of Pt in CO-CO2 fluid was experimentally investigated at high pressure and high temperature conditions. The results indicated that Pt mainly exists in the form of Pt-3(CO)(6)(2-) in the fluid, with a solubility ranging from 15-150 ppm under specific conditions. Furthermore, it was found that the solubility of Pt may increase with the addition of water at low f(O2) levels.
Article
Chemistry, Multidisciplinary
Yu Zhen Dong, Wen Jiao Han, Hyoung Jin Choi
Summary: Rod-like magnetite/sepiolite nanocomposite particles were fabricated using a chemical co-precipitation process and introduced into a carbonyl iron-based magnetorheological fluid. The addition of these additives improved the dispersion and magnetorheological properties of the carbonyl iron-based MR fluid, showing promise for potential applications.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Article
Quantum Science & Technology
Ruslan N. Tazhigulov, Shi-Ning Sun, Reza Haghshenas, Huanchen Zhai, Adrian T. K. Tan, Nicholas C. Rubin, Ryan Babbush, Austin J. Minnich, Garnet Kin-Lic Chan
Summary: This study simulates the correlated electronic structure of complex molecules and materials using Google's Sycamore architecture quantum processor. By simplifying the electronic structure into suitable models and employing error mitigation and simulated data, the research team achieves meaningful results with a certain level of resource usage.
Article
Chemistry, Physical
Herbert Fruechtl, Lorna M. Robertson, Tanja van Mourik
Summary: DFT calculations suggest that combining an electric field with electronic excitation is a promising method to control the configuration of a molecular switch based on amino-imino tautomerisation. By studying the effect of an electric field in the direction of a moving hydrogen atom on the energy barrier, the researchers show that experimentally accessible ranges of electric fields and photons are sufficient to induce the desired switch configuration. Excitation to states with inverted geometry results in reversible switching without reversing the electric field.
Article
Chemistry, Multidisciplinary
Conor L. Oates, Alister S. Goodfellow, Michael Buhl, Matthew L. Clarke
Summary: DFT calculations were carried out on the full catalytic cycle of manganese catalysed enantioselective hydrogenation of a selection of ketones. It was found that Mn complexes with a chiral P,N,N ligand showed the highest reactivity in a facial coordination mode. The use of a new ligand transformed the levels of enantioselectivity for the hydrogenation of cyclic ketones. In silico evaluation of substrates accurately predicted experimental results.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Zeguo Fang, Cihang Yu, Michael Buhl, David O'Hagan
Summary: Stimulated by a suggestion, deuterated isotopologues of cycloalkanes were prepared to investigate their polarity. The results showed that the Deuterium-labeled hexafluorocyclohexane is not more polar than its protio form, while deuterated cyclopentane may indeed be slightly more polar than the unlabeled compound. The retention time analysis also indicated the increased polarity associated with perdeuteration.
HELVETICA CHIMICA ACTA
(2023)
Article
Chemistry, Multidisciplinary
Min Xu, Chencheng Liu, Aaron B. Naden, Herbert Fruechtl, Michael Buehl, John T. S. Irvine
Summary: The in situ formation of bi-metallic nanoparticles on B-site co-doped perovskite fibers is investigated. These fibers exhibit a high degree of exsolution, with NiCo or Ni3Fe bi-metallic nanoparticles with average diameters of 29 nm and 35 nm respectively. These perovskite fibers are used as cathode materials in pure CO2 electrolysis cells and show improved performance after in situ electrochemical switching.
Article
Chemistry, Multidisciplinary
Claire N. Brodie, Aniekan E. Owen, Julian S. Kolb, Michael Buhl, Amit Kumar
Summary: Polyethyleneimines have various applications in products like detergents, adhesives, cosmetics, and processes such as tissue culture, gene therapy, and CO2 capture. The current production method for branched polyethyleneimines uses a highly toxic, volatile, and mutagenic feedstock called aziridine, which raises significant health and environmental concerns. This study presents a novel approach to synthesize branched polyethyleneimine derivatives using safer, environmentally friendly, commercially available, and potentially renewable feedstocks such as ethylene glycol and ethylenediamine. The reaction is catalyzed by an abundant metal, manganese, and produces water as the only by-product.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Xinxin Feng, Alireza Azizi, Tianlv Xu, Wenjing Yu, Xiaopeng Mi, Hui Lu, Herbert Fruchtl, Tanja van Mourik, Steven R. Kirk, Samantha Jenkins
Summary: In this investigation, the role of non-nuclear attractors (NNAs) of the neutral Li-2 dimer under the influence of parallel and perpendicular electric fields was studied. The next generation quantum theory of atoms in molecules (NG-QTAIM) interpretation was used to analyze the bonding using the stress tensor sigma(r) eigenvectors. Asymmetry induced by the electric fields was detected through the rotation of the stress tensor eigenvectors relative to the coordinate frame. The motion of the NNAs along the bond-path was found to correlate with bond metallicity, and the effect of electric field was compared with a stretching distortion. The unique ability of the stress tensor eigenvectors to detect rotation in high-symmetry systems was highlighted.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Hui Lu, Alireza Azizi, Xiao Peng Mi, Yu Wenjing, Yuting Peng, Tianlv Xu, Herbert Fruchtl, Tanja van Mourik, Steven R. Kirk, Samantha Jenkins
Summary: In this study, the effect of a nonionizing ultrafast laser pulse on the electron dynamics of ethene molecule was simulated. The results showed that the shifts of C1-C2 bond critical points were up to 5.8 times higher after the pulse was switched off compared to a static electric field. NG-QTAIM was used to visualize and quantify directional chemical character, and it was found that some laser pulse frequencies increased polarization effects and bond strengths after the pulse was switched off. The study demonstrates the usefulness of NG-QTAIM in the field of ultrafast electron dynamics for the design and control of molecular electronic devices.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Xiaotong Zhang, John Barrow, Tanja van Mourik, Michael Buhl
Summary: Using a combination of unconstrained and constrained molecular dynamics simulations, the binding affinities between two porphyrin derivatives (TMPyP4 and TEGPy) and the G-quadruplex (G4) of a DNA fragment modeling the insulin-linked polymorphic region (ILPR) were evaluated. The calculated and observed absolute free binding energy of TMPyP4 showed excellent agreement, thanks to the refined potential of mean force (PMF) approach. The study predicts a higher binding affinity of IPLR-G4 towards TEGPy, attributed to the stabilization provided by the polyether side chains of TMPyP4 through hydrogen bonding with the ether oxygen atoms.
Article
Chemistry, Multidisciplinary
Xiao Peng Mi, Hui Lu, Tianlv Xu, Herbert Fruchtl, Tanja van Mourik, Martin J. Paterson, Steven R. Kirk, Samantha Jenkins
Summary: A study using simulated circularly polarized laser pulses on ethane showed that the mechanical properties, particularly bond-flexing and bond-torsion, increase depending on the plane of polarization. These properties may increase or decrease after the laser pulses are switched off, depending on the polarization plane, due to directionally-dependent effects of excited states' long-lasting superpositions. The chiral properties of ethane were found to be formally achiral. The study briefly discusses future investigations using ultra-fast circularly polarized lasers.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Anna E. Tarcza, Alexandra M. Z. Slawin, Cameron L. Carpenter-Warren, Michael Buhl, Petr Kilian, Brian A. Chalmers
Summary: A series of oxidized acenaphthene species with peri-substituted phosphorus and selenium have been isolated and characterized. The presence of two major rotamers in solution has been observed and identified using NMR spectroscopy, VT NMR, DFT calculations, and solid-state NMR. The oxidation process leads to the loss of through-space coupling.
Article
Chemistry, Multidisciplinary
Conor L. Oates, Alister S. Goodfellow, Michael Buehl, Matthew L. Clarke
Summary: A manganese catalyst with a P,N,N ligand that coordinates to the face of the metal catalyzes the hydrogenation of imines derived from indanone derivatives with high enantioselectivity. The generation of imines does not require an activating group and can be done in situ. The selectivity can be explained by DFT calculations.
Article
Chemistry, Physical
Shahbaz Ahmad, Ellis Crawford, Muhammad Bilal, Johannes G. de Vries, Michael Buhl
Summary: The detailed mechanism for ruthenium-catalysed selective reduction of cardanol derivatives by transfer hydrogenation has been fully characterised at the B3PW91-D3/ECP2/PCM//B3PW91/ECP1 level of density functional theory. The catalytic cycle involves the hydrogenation of the triene cardanol giving the diene product via a highly stable eta(3)-allylic intermediate. The further reduction to the cardanol monoene product required elevated temperatures and had a high overall barrier, explaining the observed selectivity towards the monoene product.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Ding Yuan, Alister S. Goodfellow, Kevin Kasten, Zhuan Duan, Tengfei Kang, David B. Cordes, Aidan P. Mckay, Michael Buhl, Gregory R. Boyce, Andrew D. Smith
Summary: This study demonstrates the enantioselective conjugate addition of carbo- and heterocyclic alpha-substituted beta-ketoesters to alpha,beta-unsaturated aryl esters using HyperBTM as a catalyst. Divergent diastereoselectivity is observed depending on the substituents of the beta-ketoesters, but both cyclopentanone-derived and indanone-derived beta-ketoesters generate desired products with high selectivity.
Article
Chemistry, Physical
Edoardo Fusco, Sharon E. Ashbrook, Michael Buhl
Summary: In this study, DFT predictions were made for the paramagnetic Nuclear Magnetic Resonance (pNMR) spectra of small molecular models based on the Cu(ii)-paddlewheel dimer motif found in metal-organic frameworks (MOFs). Potential point defects with spin-1/2 were explored through electron paramagnetic resonance (EPR) experiments. Defects were considered through substitution of one Cu(ii) center with protons or through one-electron reduction, resulting in a mixed-valence dimer. While most defects had similar pNMR shifts to non-defective MOFs at room temperature, their detection and identification could be achieved based on their distinct temperature dependence.
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)
