Article
Chemistry, Multidisciplinary
Ying-Jin Wang, Jia-Xin Zhao, Miao Yan, Lin-Yan Feng, Chang-Qing Miao, Cheng-Qi Liu
Summary: In this study, a theoretical investigation on La(c)B8C4q (q=+1, 0, -1) clusters with dodeca-coordinated La atom was reported. The La(c)B8C4q clusters exhibited fascinating molecular wheel structures, with a La atom enclosed by B8C4 monocyclic ring. Neutral La(c)B8C4 cluster and anionic La(c)B8C4- showed 10 sigma and 9 pi/10 pi double aromaticity, while cationic La(c)B8C4+ displayed conflicting aromaticity with 10 sigma and 8 pi bonds.
Review
Chemistry, Inorganic & Nuclear
Sourav Kar, Alaka Nanda Pradhan, Sundargopal Ghosh
Summary: Metal-rich metallaborane clusters with triply and tetra bridging borylenes, and multicentred boride units have attracted renewed interest due to their diverse reactivity and unique structural features. Recent advancements in synthetic strategies utilizing transition metals have enabled the isolation of borylene species and the encapsulation of boride inside different clusters. The bonding ability of borylene and boride with multiple transition metals has led to the formation of a series of metal-rich metallaboranes.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Minsu Choi, Hyunwoo Jeon, Kitae Eom, Jinsol Seo, Seulki Roh, Ilwan Seo, Sang Ho Oh, Jungseek Hwang, Yunsang Lee, Warren E. Pickett, Christos Panagopoulos, Chang-Beom Eom, Jaichan Lee
Summary: Chemical dopants, traditionally treated as randomly and uniformly distributed, play a critical role in device performance, especially in nanostructured architectures where their position relative to interfaces or boundaries greatly influences the properties. Geometrical control of dopants at the atomic scale, known as geometrical doping, provides a new way to tune emergent electronic states and advance the understanding of solid-state properties.
Article
Optics
Sundus Irshad, Faizan Ullah, Saima Khan, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub
Summary: The study explores the electronic and nonlinear optical properties of boron phosphide nanoclusters doped with first row transition metals using density functional theory calculations. Transition metals doped boron phosphide complexes are found to be stable with reduced HOMO-LUMO energy gaps. Different doping sites and transition metals have varying effects on the properties of the complexes.
OPTICS AND LASER TECHNOLOGY
(2021)
Review
Chemistry, Inorganic & Nuclear
Kriti Pathak, Chandan Nandi, Sundargopal Ghosh
Summary: Metallaheteroborane clusters containing group-16 elements have gained significant attention for their ability to synthesize high-nuclearity clusters. Recent developments in their chemistry, including hydrogenation and isomerization of olefins, dehydrogenation of clusters, and the development of new synthesis routes, have further increased the interest in these novel metallaheteroborane clusters. The chemistry of metallaheteroboranes with chalcogen(s) as the heteroatom(s) has seen significant growth in terms of synthetic methodology and the emergence of unique structural frameworks. The review provides an overview of the diverse structural motifs and advancements in the chemistry of metallachalcogenaborane clusters.
COORDINATION CHEMISTRY REVIEWS
(2022)
Review
Chemistry, Inorganic & Nuclear
Urminder Kaur, Koushik Saha, Sourav Gayen, Sundargopal Ghosh
Summary: Transition metal complexes of boron with tri-coordinated boron have unique bonding patterns and reactivity towards organic substrates, serving as key intermediates in many catalytic cycles. This field has recently garnered significant attention for developing new molecules.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Physical
Baris Kurt, Hamdi Temel
Summary: In this study, Amber force field parameters for benzodioxaboroles were successfully generated, and molecular dynamics simulation confirmed the anti-cancer properties of a boron compound. This study has established a library of parameters for conducting molecular dynamics simulations of benzodioxaborole compounds.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Energy & Fuels
Javed Muhommad, Manash R. Das, Sasanka Deka
Summary: Transition metal boron (TMB) nanostructures, including NiCuCoB nanosheets, have shown promising potential in energy conversion and storage. A comprehensive study on the charge storage mechanism, reaction sites, and electrolyte interactions of TMBs is still lacking. The NiCuCoB nanosheets exhibited outstanding electrochemical energy storage performances with high-rate capability, attributed to their oxidized surface, high surface area, and high conductivity.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Biochemistry & Molecular Biology
Peng-Fei Han, Qiang Sun, Hua-Jin Zhai
Summary: We predict a new example of boron-based inverse sandwich alloy clusters, V2B7-, through computational global-minimum structure searches and quantum chemical calculations. Chemical bonding analysis reveals that the inverse sandwich cluster is governed by globally delocalized 6p and 6s frameworks, following the (4n + 2) Huckel rule. The skeleton B-B s bonding is shown to be quasi-Lewis-type, roof-like 4c-2e V-B-2-V s bonds, covering the whole surface of the inverse sandwich cluster in a truly three-dimensional manner.
Article
Nanoscience & Nanotechnology
Suphawarat Thupsuri, Chanukorn Tabtimsai, Vithaya Ruangpornvisuti, Banchob Wanno
Summary: Density functional theory calculations were used to investigate the adsorption and sensing of hydrogen and formaldehyde molecules on pristine and transition metal-doped boron nitride nanosheets. The results showed that while the pristine BNNS had weak interactions with the molecules, TM-doped BNNSs exhibited significantly improved adsorption abilities. The energy gap of BNNS was decreased after TM doping, enhancing its sensing abilities for H-2 and CH2O molecules.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Inorganic & Nuclear
Subhadeep Paul, Sanmoy Pathak, Somarupa Sahoo, Ram Chandra Maji, Utso Bhattacharyya, Dipankar Nandi, Akhil R. Chakravarty
Summary: Two multichromophoric homoleptic ruthenium complexes were prepared and studied for their phototherapeutic activity and bioimaging properties. They showed significant photodynamic therapeutic effects in cancer cells, inducing DNA damage and cellular apoptosis.
DALTON TRANSACTIONS
(2022)
Review
Chemistry, Applied
Seoung-Mi Choi, Ju Hyun Kim
Summary: This review summarizes the progress made in the synthesis of 2H-pyrroles since 2000, including methods such as dearomatization of 1H-pyrrole, oxidation of pyrrolines or pyrrolidines, ring construction via catalytic cycloaddition, and rearrangement of 3H-pyrroles.
ADVANCED SYNTHESIS & CATALYSIS
(2023)
Review
Chemistry, Multidisciplinary
Lei Fan, Jin Xu, Yihong Hong
Summary: The combination of graphene and graphene-like materials allows for the creation of unprecedented architectures using two-dimensional atomic layer building blocks. The introduction of defects in these heterostructures can lead to local deformation and stress, affecting the material's properties. This paper reviews the effects of vacancy, topological, and geometrical defects on the structures and mechanical responses of graphene-based heterostructures.
Article
Materials Science, Coatings & Films
K. Viskupova, B. Grancic, T. Roch, L. Satrapinskyy, M. Truchly, M. Mikula, V Sroba, P. Durina, P. Kus
Summary: This article investigates the effects of reflected Ar neutrals from a TaB2 target on the B/Ta ratio of magnetron sputtered tantalum diboride (TaBy) coatings. The experiment shows that the reflected Ar neutrals have a significant impact on reducing the B/Ta ratio and changing the crystal orientation. Additionally, external magnetic fields are found to influence the plasma density and mechanical properties of the coatings.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Zumin Wang, Cheng Meng, Ji Wang, Zhifan Song, Ranbo Yu
Summary: A self-supported V doped CoP nanowire catalyst was prepared by regulating both geometric and electronic structure, which exhibited large surface area, abundant active sites exposure, low charge transfer resistance, and favorable H* adsorption. The catalyst showed superior performance in alkaline hydrogen evolution, with a low potential requirement and a high Tafel slope, surpassing commercial Pt/C catalysts. Moreover, the catalyst demonstrated excellent durability, maintaining activity unchanged for over 16 hours. This strategy provides a new avenue for the exploration of efficient electrocatalysts.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Anne B. Stephansen, Sarah B. King, Yuki Yokoi, Yusuke Minoshima, Wei-Li Li, Alice Kunin, Toshiyuki Takayanagi, Daniel M. Neumark
JOURNAL OF CHEMICAL PHYSICS
(2015)
Article
Chemistry, Physical
Wei-Li Li, Rhitankar Pal, Zachary A. Piazza, Xiao Cheng Zeng, Lai-Sheng Wang
JOURNAL OF CHEMICAL PHYSICS
(2015)
Article
Chemistry, Physical
Ying-Jin Wang, Ya-Fan Zhao, Wei-Li Li, Tian Jian, Qiang Chen, Xue-Rui You, Ting Ou, Xiao-Yun Zhao, Hua-Jin Zhai, Si-Dian Li, Jun Li, Lai-Sheng Wang
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Soumendra K. Roy, Tian Jian, Gary V. Lopez, Wei-Li Li, Jing Su, David H. Bross, Kirk A. Peterson, Lai-Sheng Wang, Jun Li
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Jing Su, Wei-Li Li, Gary V. Lopez, Tian Jian, Guo-Jin Cao, Wan-Lu Li, W. H. Eugen Schwarz, Lai-Sheng Wang, Jun Li
JOURNAL OF PHYSICAL CHEMISTRY A
(2016)
Article
Chemistry, Physical
Hai-Ru Li, Tian Jian, Wei-Li Li, Chang-Qing Miao, Ying-Jin Wang, Qiang Chen, Xue-Mei Luo, Kang Wang, Hua-Jin Zhai, Si-Dian Li, Lai-Sheng Wang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Alice Kunin, Wei-Li Li, Daniel M. Neumark
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Chemistry, Multidisciplinary
Qiang Chen, Wei-Li Li, Ya-Fan Zhao, Su-Yan Zhang, Han-Shi Hu, Hui Bai, Hai-Ru Li, Wen-Juan Tian, Hai-Gang Lu, Hua-Jin Zhai, Si-Dian Li, Jun Li, Lai-Sheng Wang
Article
Chemistry, Multidisciplinary
Wei-Li Li, Ya-Fan Zhao, Han-Shi Hu, Jun Li, Lai-Sheng Wang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2014)
Article
Chemistry, Physical
Gary V. Lopez, Joseph Czekner, Tian Jian, Wei-Li Li, Zheng Yang, Lai-Sheng Wang
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Zachary A. Piazza, Ivan A. Popov, Wei-Li Li, Rhitankar Pal, Xiao Cheng Zeng, Alexander I. Boldyrev, Lai-Sheng Wang
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Wei-Li Li, Jing Su, Tian Jian, Gary V. Lopez, Han-Shi Hu, Guo-Jin Cao, Jun Li, Lai-Sheng Wang
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Gary V. Lopez, Tian Jian, Wei-Li Li, Lai-Sheng Wang
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Chemistry, Physical
Ivan A. Popov, Wei-Li Li, Zachary A. Piazza, Alexander I. Boldyrev, Lai-Sheng Wang
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Multidisciplinary Sciences
Zachary A. Piazza, Han-Shi Hu, Wei-Li Li, Ya-Fan Zhao, Jun Li, Lai-Sheng Wang
NATURE COMMUNICATIONS
(2014)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)