Article
Chemistry, Multidisciplinary
Meng-hui Wang, Chen Chen, Sudip Pan, Zhong-hua Cui
Summary: The study reveals the structure and electronic properties of the planar hexacoordinate gallium center in the GaBe6Au6+ cluster, with insights into the stability and electron interactions during bonding provided by molecular dynamics simulations and energy decomposition analysis.
Article
Chemistry, Multidisciplinary
Diego Inostroza, Luis Leyva-Parra, Alejandro Vasquez-Espinal, Julia Contreras-Garcia, Zhong-Hua Cui, Sudip Pan, Venkatesan S. Thimmakondu, William Tiznado
Summary: A systematic exploration of the potential energy surface has identified two global minima with three planar tetra coordinate carbons (ptCs) and two global minima with three quasi-ptCs for E6C15 (E = Si-Pb) combinations. These findings offer aromatic polycyclic templates that can be used for designing various materials without compromising the texture of ptCs.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Luis Leyva-Parra, Luz Diego, Osvaldo Yanez, Diego Inostroza, Jorge Barroso, Alejandro Vasquez-Espinal, Gabriel Merino, William Tiznado
Summary: In this study, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported, achieved by replacing oxygen with heavy chalcogens to induce a negative charge on the C atom. Detailed chemical bonding analyses indicate that carbon is covalently bonded to chalcogens and ionically connected to alkali metal cations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Junjie Yang, Yung-Yin Chan, Weida Feng, Ying-Lung Steve Tse, Ying-Yeung Yeung
Summary: Electrophilic halogenation reactions are commonly used in various areas. N-Haloamides are frequently employed as halogen sources, but their activation is often achieved with Lewis basic chalcogens as catalysts. However, the resulting intermediate is sensitive to moisture and nucleophiles, limiting its compatibility in some reactions. This study introduces a highly efficient catalytic halogenation protocol using phenyl selenium with ortho-substituted carboxylic acid as the catalyst, which demonstrates improved stability and applicability in various electrophilic functionalization reactions.
Article
Chemistry, Multidisciplinary
Ester M. Di Tommaso, Per-Ola Norrby, Berit Olofsson
Summary: Vinylbenziodoxolones have been identified as efficient reagents for electrophilic vinylations under metal-free conditions. This paper presents the first mechanistic investigation of VBX vinylations, providing insights into the regio- and stereochemical outcome. The findings can be applied to predict the regioselectivity in vinylations of other nucleophile classes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Editorial Material
Chemistry, Multidisciplinary
Avijit Roy, Martin Oestreich
Summary: For a long time, the Me3Si group has been difficult to manipulate into another useful functional group, but a hypervalent iodine reagent has now been shown to achieve electrophilic demethylation for this purpose. Coupled with the Tamao-Fleming oxidation, the Me3Si group can serve as a placeholder for a hydroxy group.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Prasenjit Das, Shanti Gopal Patra, Pratim Kumar Chattaraj
Summary: The presence of a planar hexacoordinate boron (phB) atom in the global minimum energy structure of a neutral duster system is reported for the first time. The properties and stability of this structure are investigated through theoretical calculations and simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Chemistry, Organic
Irina A. Mironova, Stefan F. Kirsch, Viktor V. Zhdankin, Akira Yoshimura, Mekhman S. Yusubov
Summary: This review summarizes recent approaches to the direct synthesis of organic azides using hypervalent iodine reagents. The first part discusses the use of unstable azidoiodinanes generated in situ, while the second part focuses on the application of stable azidobenziodoxoles as azidating reagents. The use of azidobenziodoxoles allows for selective direct azidation of specific bonds under mild reaction conditions.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Lucien Eisenburger, Valentin Weippert, Carsten Paulmann, Dirk Johrendt, Oliver Oeckler, Wolfgang Schnick
Summary: TiP4N8 was synthesized from TiN and P3N5 using NH4F as a mineralizer, resulting in two polymorphs with different structures and prism shapes. The measured band gaps were confirmed by DFT calculations, which also predicted the thermochemistry of the polymorphs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Erika Linde, Berit Olofsson
Summary: The diarylation and skeletal diversification of unstrained cyclic amines was explored to expand and modify their properties. A novel class of amino-substituted diaryliodonium salts was synthesized from cyclic amines and converted to highly functionalized diarylamines through a one-pot N-arylation/ring opening reaction. This strategy proved efficient in the late-stage functionalization of natural products and pharmaceuticals, and provided a wide variety of complex diarylamines. The method involves the introduction of two different aryl groups and the retention of an iodo-substituent, allowing for downfield diversification of the products.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Pharmacology & Pharmacy
Tianyu Wang, Jingjing Liu, Xialin Luo, Longlong Hu, Haitao Lu
Summary: Functional metabolomics can characterize the systems therapeutic actions of TCM by capturing the molecular interactions between disease response metabolite biomarkers (DRMB) and functional compounds, which provide insights into the pharmacological efficiency and associated therapeutic mechanisms of TCM.
PHARMACOLOGY & THERAPEUTICS
(2021)
Article
Chemistry, Multidisciplinary
Oleg O. Shyshkov, Alexander A. Kolomeitsev, Berthold Hoge, Enno Lork, Axel Haupt, Mira Kessler, Gerd-Volker Roeschenthaler
Summary: Phosphoranides are hypervalent species that can serve as model compounds for intermediates or transition states in nucleophilic substitution reactions. This study reports the syntheses and properties of stable trifluoromethylphosphoranide salts, and investigates their reactivity towards electrophiles. The structures and dynamics of these compounds are determined using X-ray crystallography and NMR spectroscopy.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Review
Materials Science, Multidisciplinary
Jiangang He, Karin M. Rabe, Chris Wolverton
Summary: This article presents the crystal and electronic structures of Heusler compounds and its derivatives, as well as the state-of-the-art computational methods for materials discovery. It highlights the recent achievements in computational materials discoveries of Heusler compounds with promising applications in various fields. The article concludes with prospects for accelerated Heusler materials discovery and the challenges in predicting properties.
Article
Chemistry, Physical
Pratik Sarkar, Krishnan Thirumoorthy, Anakuthil Anoop, Venkatesan S. Thimmakondu
Summary: The existence of planar pentacoordinate carbon (ppC) atom is theoretically observed in [XC7H2](2+) and [XSi2C5H2](2+) molecules using density functional theory. Inclusion compounds with alkali and alkaline earth metal ions are formed with the tricyclic C7H2 and Si2C5H2 isomers with a planar tetracoordinate carbon (ptC) atom.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Jef R. Vanhoof, Pieter J. De Smedt, Jan Derhaeg, Rob Ameloot, Dirk E. De Vos
Summary: A highly efficient electrocatalytic method for 1,2-dioxygenation of alkenes using readily available materials under ambient conditions is developed, showing broad applicability and excellent yields.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Yoshiaki Shoji, Naoki Tanaka, Yasuhiro Ikabata, Hayato Sakai, Taku Hasobe, Norbert Koch, Hiromi Nakai, Takanori Fukushima
Summary: The successful synthesis of tetramesityldiborane(4) (Mes(4)B(2)) with exceptional chemical stability and dual fluorescence properties was reported. The compound is sensitive to the viscosity of the medium, making it a potential ratiometric viscosity sensor.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Yoshifumi Nishimura, Hiromi Nakai
Summary: This article presents extensions to quantum chemical nanoreactor molecular dynamics simulations for discovering complex reactive events. The species-selective algorithm allows the nanoreactor to effectively work on the desired reactants. The divide-and-conquer linear-scaling density functional tight-binding method is used for efficient simulations of large model systems. Two examples, the polymerization of propylene and cyclopropane mixtures and the aggregation of sodium chloride from aqueous solutions, demonstrate the promising potential of species-selective quantum chemical nanoreactor molecular dynamics in accelerating the sampling of multicomponent chemical processes under mild conditions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura
Summary: Fragmentation and embedding schemes are crucial in applying quantum-chemical calculations to complex and attractive targets. This feature article discusses the DC-based schemes developed by the authors over the last two decades, inspired by the pioneering study of the DC self-consistent field method. Theoretical aspects of DC-based SCF, electron correlation, excited-state, and nuclear orbital methods are described, along with the introduction of two-component relativistic theory, quantum-mechanical molecular dynamics simulation, and three programs including DC-based schemes. Illustrative applications demonstrate the accuracy and feasibility of the DC-based schemes.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Dentistry, Oral Surgery & Medicine
Hidetake Tachinami, Kei Tomihara, Shin-ichi Yamada, Atsushi Ikeda, Shuichi Imaue, Hideaki Hirai, Hiromi Nakai, Tomoko Sonoda, Kazuto Kurohara, Yukio Yoshioka, Takumi Hasegawa, Tomofumi Naruse, Takashi Niiyama, Tetsu Shimane, Michihiro Ueda, Souichi Yanamoto, Masaya Akashi, Masahiro Umeda, Hiroshi Kurita, Akihiro Miyazaki, Naoya Arai, Ryuji Hayashi, Makoto Noguchi
Summary: The immune checkpoint inhibitor nivolumab has greatly improved the treatment of recurrent and metastatic oral cancer. However, the response rate to nivolumab remains low, and there is a need to identify predictors of response. This study evaluated the association between neutrophil-to-lymphocyte ratio (NLR) and nivolumab treatment outcome in oral squamous cell carcinoma (OSCC) patients.
BRITISH JOURNAL OF ORAL & MAXILLOFACIAL SURGERY
(2023)
Article
Chemistry, Physical
Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata
Summary: Conical intersections (CIs) play a crucial role in various photophysical, photochemical, and photobiological processes, but the systematic interpretation of minimum energy CI (MECI) geometries is unclear. A previous study investigated the MECI between the ground and first excited electronic states (S0/S1 MECI) using frozen orbital analysis (FZOA), identifying two controlling factors. However, one of the factors was found to be invalid for spin-flip TDDFT (SF-TDDFT). This study revisited the controlling factors using FZOA for the SF-TDDFT method and confirmed the control factors of S0/S1 MECI through numerical applications of a revised formula.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yoshifumi Nishimura, Hiromi Nakai
Summary: In this study, a large-scale quantum chemical calculation program, Dcdftbmd, was integrated with a Python-based advanced atomistic simulation program, i-PI. The implementation of a client-server model enabled hierarchical parallelization with respect to replicas and force evaluations. The established framework demonstrated that quantum path integral molecular dynamics simulations can be executed with high efficiency for systems consisting of a few tens of replicas and containing thousands of atoms. The application of the framework to bulk water systems, with and without an excess proton, demonstrated that nuclear quantum effects are significant for intra- and inter-molecular structural properties, including oxygen-hydrogen bond distance and radial distribution function around the hydrated excess proton.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hiroki Uratani, Hiromi Nakai
Summary: In this study, real-time simulations were performed to investigate the charge-transfer processes in organic photovoltaic interfaces. The results revealed the importance of local structures and the coupling between nuclear and electronic dynamics in these processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Chinami Takashima, Hiromi Nakai
Summary: The Cholesky decomposition and lower-upper decomposition methods were utilized to handle the two-electron integral matrices in an infinite-order two-component relativistic Hamiltonian. CD was used to calculate the symmetric TEI matrices, such as Coulomb-like and specific spin-free interaction terms, while LUD was used for the asymmetric TEI matrix, namely the Darwin-like term. Unitary transformation was performed on the decomposed matrices. Numerical assessments suggest that the proposed method can reduce the computational cost without sacrificing accuracy.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Tatsuki Hanada, Hiroki Uratani, Hiromi Nakai
Summary: In this study, the feasibility of N?I phase transition by vibrational excitation using infrared irradiation is investigated. Nonadiabatic molecular dynamics approach combined with real-time electron dynamics at the level of a semiempirical quantum chemical model is used to simulate the photoinduced phase transition processes. The results highlight the importance of vibronic interactions in the phase transition, suggesting the possibility of N?I phase transition driven by vibrational excitations with infrared irradiation.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas
Summary: Extensive metadynamics simulations were conducted to accurately predict the maximum UV-Vis wavelength (Amax) values of capsanthin-based red natural dyes using the LC-TD-DFT-D4/?B97X/def2-SVP method, which exhibited the effect of conformational changes on calculated wavelengths. Additionally, the inexpensive and efficient LC-TD-DFTB method reproduced experimental ?(max) values insensitive to conformational changes.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Plant Sciences
Hiromi Nakai, Daisuke Yasutake, Kota Hidaka, Koichi Nomura, Toshihiko Eguchi, Gaku Yokoyama, Tomoyoshi Hirota
Summary: The allocation of carbon between sucrose and starch in plant leaves is a crucial factor affecting plant productivity. Previous studies have shown that strawberry plants accumulate starch in response to excess carbon from photosynthesis compared to sucrose storage capacity. This study aimed to investigate the role of starch in carbon allocation and whether the relationship between sucrose and starch is consistent across seasons. The results showed that starch production increased when sucrose concentration exceeded a certain threshold, indicating that starch serves as an overflow product during carbon allocation in strawberry leaves.
PLANT GROWTH REGULATION
(2023)
Article
Chemistry, Physical
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura
Summary: Fragmentation and embedding schemes are crucial in quantum-chemical calculations for complex targets. This feature article presents various divide-and-conquer (DC)-based schemes developed by the authors, inspired by the pioneering study of DC self-consistent field method. It covers theoretical aspects of DC-based SCF, electron correlation, excited-state, and nuclear orbital methods, as well as the introduction of two-component relativistic theory, quantum mechanical molecular dynamics simulation, and three programs. Illustrative applications validate the accuracy and feasibility of the DC-based schemes.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Hiroki Uratani, Hiromi Nakai
Summary: This study presents real-time simulations of charge-transfer processes in donor-acceptor interfaces of organic photovoltaics using a new computational method. The results provide atomic resolution insights into the charge-transfer pathway and explain the dependence of charge transfer on excitation energy. Moreover, the study demonstrates the significant role of nuclear motion in modulating the molecular orbital energies and influencing the charge-transfer process.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Composites
Dhea Afrisa Darmawan, Evi Yulianti, Qolby Sabrina, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Edi Pramono, Sun Theo Constan Lotebulo Ndruru
Summary: This study investigates the effect of lithium acetate salt on carboxymethyl cellulose-based solid polymer electrolytes. The results show that the complex of 30% (wt) LiCH3COO salt with CMC exhibits good ionic conductivity and thermal stability.
POLYMER COMPOSITES
(2023)
Article
Chemistry, Physical
Akinobu Nakada, Ryuichi Miyakawa, Ren Itagaki, Kosaku Kato, Chinami Takashima, Akinori Saeki, Akira Yamakata, Ryu Abe, Hiromi Nakai, Ho-Chol Chang
Summary: This study demonstrates photoexcited charge manipulation through molecular engineering for efficient photocatalysis. Conjugated polymers with a Ru(II) complex as the catalyst exhibit enhanced CO2 reduction activity under visible light, surpassing the performance of other counterparts.
JOURNAL OF MATERIALS CHEMISTRY A
(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)
