Article
Chemistry, Multidisciplinary
Wei Wang, Xinxin Li, Pan-Pan Zhou, Yao Wang
Summary: A new catalysis platform, supramolecular carbon-bonding catalysis, utilizes weak interactions between carbon centers of catalysts and electron donors to facilitate chemical reactions. By using cyclopropane derivatives with specific functional groups as catalysts, the approach demonstrates general catalysis capability in various benchmark reactions, including a challenging terpene cyclization. Co-crystal structures, comparison experiments, and titrations support a catalysis mode involving carbon-bonding activation of Lewis basic reactants.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Environmental
Shengdu Yang, Junwei Bai, Xin Sun, Junhua Zhang
Summary: In this study, a strong and stable supramolecular adhesive material was realized through a facile and powerful noncovalent bonding strategy, integrating natural thioctic acid and mono-hydroxylated adamantane-functionalized poly(disulfide) backbone. The optimized supramolecular adhesive showed fascinating reconfigurable ability upon repeated cooling and heating, thanks to the dynamic covalent poly(disulfides) network and reversible nanoconfined effect. This work provides valuable guidance for further developing rational theories of adhesive action mechanism and constructing high-performance adhesives based on small molecules.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Tiddo Jonathan Mooibroek
Summary: This study interprets 36 charge neutral 'contact pairs' from the IsoStar database through DFT calculations of model molecules and bimolecular adducts, revealing that interactions are mainly dominated by electrostatic effects. Additionally, it is found that adducts with higher stability tend to exhibit greater directionality, which can be considered as a benchmark for the utility of interactions in crystal engineering.
Article
Chemistry, Multidisciplinary
Ming-Mei Zhou, Jiao He, Hui-Min Pan, Qing Zeng, Hang Lin, Ke-Qing Zhao, Ping Hu, Bi-Qin Wang, Bertrand Donnio
Summary: This study describes a efficient transition-metal-free arene-fluorine nucleophilic substitution reaction for the straightforward synthesis of several Fluorinated Polycyclic Aromatic Hydrocarbons, and reports the investigation of their liquid crystalline and optical properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Matej Zabka, Lavakumar Naviri, Ruth M. Gschwind
Summary: The study found that breaking the symmetry of one ligand side chain can induce a strong conformational preference and shift the balance between hetero- and homocomplexes. Modulation of aryl substituents and solvent effects can alter enantioselectivity in metal-catalyzed reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Sergi Burguera, Antonio Bauza, Antonio Frontera
Summary: This study provides evidence that Hg(II)& sdot;& sdot;& sdot;d(8)[M] interactions should be more accurately described as spodium bonds.
Article
Chemistry, Multidisciplinary
Yuki Yamagishi, Yuichiro Kobayashi, Akiyoshi Horiguchi, Daiki Kitano, Hiroyasu Yamaguchi
Summary: In this study, a supramolecular polysulfide polymer was successfully prepared using metal-ligand interactions. The molecular weight of the resulting polymer was higher than that obtained via conventional polymerization. The disassembly and re-assembly of the polymer were controlled by manipulating the metal-ligand interactions.
Article
Chemistry, Multidisciplinary
Alina F. Saifina, Sergey V. Kartashov, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin
Summary: This paper presents a binding approach based on the electrostatic and kinetic force density fields to explain interatomic interactions, structures, and chemical reactions. The study investigates various aspects including the arrangement of zero-flux surfaces, compression of force-field pseudoatoms, penetration of bonded atoms, distortion of force fields, and binding paths. The concept of force-induced push-pull assembling of interacting atoms is introduced, and the force-based binding structure is proposed. The crystal structures of chalcogen and tetrel bonding resemble the initial and transition states of nucleophilic substitution reactions.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Yuan Xu, Shu Zhang, Erik Lindahl, Ran Friedman, Wei Wu, Peifeng Su
Summary: In this work, a general tight-binding based energy decomposition analysis (EDA) scheme is proposed for intermolecular interactions. The scheme, known as DFTB-EDA, is capable of performing interaction analysis with different self-consistent charge (SCC) type DFTB methods. By dividing the total interaction energy into frozen, polarization, and dispersion terms, the performance of DFTB-EDA with SCC-DFTB2/3 and GFN1/2-xTB for various interaction systems is discussed and assessed.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Sergey V. Kartashov, Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin
Summary: In this study, the inner-crystal scalar potential fields and associated vector force fields of picolinic acid N-oxide (PANO) and methimazole were experimentally obtained and studied. The through-bond and through-space electronic effects were defined and distinguished via vector fields, and the results concurred with the penetration of electron contributor’s electrostatic and kinetic force field pseudoatoms into the occupier’s chemical atom. Special focus was given to various bonds and fragments, including the dipolar N+-O- bond and thioamide N-C=S and carboxylic O=C-OH fragments. Unusual charge transfer between nonbonded hydrogen atoms in the PANO crystal was revealed. The experimental electric and kinetic force fields in the molecular crystals were compared to theoretical ones for free molecules and hydrogen-bonded associates to understand the consequences of crystal packing effect.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Wang Guan, Wenhe Jiang, Xinling Deng, Wansheng Tao, Jiaqi Tang, Yuangang Li, Jianhong Peng, Cheng-Lung Chen, Kaiqiang Liu, Yu Fang
Summary: In this study, a series of two-component supramolecular adhesives were designed and prepared, which showed highly efficient interfacial adhesion on various surfaces in air, organic solvents, or liquid nitrogen. The adhesives exhibited a maximum adhesion strength of approximately 10.0 MPa. The balanced supramolecular interactions allowed the adhesives to tolerate extreme conditions in the presence of water. The combination of imidazole-based ionic liquids and phenols could be applied for various interfacial adhesions, contributing to the development of next-generation adhesives capable of adapting to various extreme conditions in a controlled manner.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Inorganic & Nuclear
Sylwia Pawledzio, Maura Malinska, Florian Kleemiss, Simon Grabowsky, Krzysztof Wozniak
Summary: This study is the first to use a wave-function-based crystallographic method to characterize aurophilic interactions from X-ray diffraction data. It confirms the importance of relativistic corrections in addition to electron correlation and dispersion for the characterization of aurophilic interactions.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Vladimir Gorbachev, Alexandra Tsybizova, Larisa Miloglyadova, Peter Chen
Summary: This study evaluates the importance of London dispersion in moderately large organic molecules through experimental and theoretical calculations. The results show that London dispersion contributes small but significant effects on the molecular structure. However, when London dispersion operates against other weak noncovalent interactions, composite effects on the structure that are difficult to predict arise.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Weilin Chen, Lulu Fu, Zhiqiang Zhu, Jingyan Liu, Linxiu Cheng, Zhou Xu, Hao Dong, Jing Ma, Yibao Li, Xiaolin Fan
Summary: Understanding the self-assembly mechanism of C3 symmetric 1,3,5-benzentricarboxylic amino acid methyl ester enantiomers (TPE) in a mixed solvent system was studied in order to modulate nanostructures and their properties. Chiral structures formed through the synergistic effect of noncovalent interaction forces were confirmed by various techniques. Molecular dynamics simulations characterized the time evolution of TPE structure and properties in solution, which were consistent with experimental results. Furthermore, the chiral structure assembled by TPE molecules showed high stereoselectivity for diamine compounds.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Physical
Cameron Mackie, Alexander Zech, Martin Head-Gordon
Summary: This study examines the effects of cooperative or nonadditive interactions on the pairwise noncovalent interaction between two molecules in a cluster or condensed phase. General expressions for an effective two-body interaction are provided, which are correct to increasing orders in the many-body expansion. The research demonstrates that electrical polarization has the largest impact on cooperative effects on the central hydrogen bond.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Energy & Fuels
Qi Lei, Qianli Si, Ji Zhang, Yifeng Jiang, Long Hu, Liang Qiao, Xiaotao Zu, Gang Xiao, Jack Yang, Sean Li
Summary: This study investigated the thermal properties of CaMnO3, a perovskite manganite, for its potential application in high-temperature redox cycling. The material demonstrated high energy storage capacity and stability, making it a promising energy storage material for future solar thermal power plants.
Article
Chemistry, Multidisciplinary
Chao Cai, Shaobo Han, Xiaotao Zhang, Jingxia Yu, Xia Xiang, Jack Yang, Liang Qiao, Xiaotao Zu, Yuanzheng Chen, Sean Li
Summary: The oxygen evolution reaction (OER) has been a focus of research in water electrolysis. In this study, the authors used single-atom Au doped Co-based nanosheets to evaluate the OER activity and the interaction between Co and Au. The results showed that Au-Co(OH)(2) nanosheets exhibited superior performance compared to state-of-the-art Co-based catalysts. The authors also provided new insights into the mechanisms of OER activity and the synthesis of efficient OER electrocatalysts.
Article
Nanoscience & Nanotechnology
Xun Geng, Tianci Chang, Jiaxin Fan, Yu Wang, Xiaotian Wang, Yunlong Sun, Premkumar Selvarajan, Chuang Liu, Chun-Ho Lin, Xiaolin Wang, Jack Yang, Zhenxiang Cheng, Kourosh Kalantar-Zadeh, Xun Cao, Danyang Wang, Ajayan Vinu, Jiabao Yi, Tom Wu
Summary: Cobalt-doped VO2 thin films were successfully fabricated in this study, with the highest doping concentration reducing the transition temperature of VO2 and increasing the luminous transmittance. Experimental and modeling analysis provided a comprehensive explanation of the effects of cobalt doping on VO2 properties, highlighting the promising future of cobalt-doped VO2 in smart window applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Engineering, Environmental
Yao Xu, Jack Yang, Ting Liao, Riyue Ge, Yang Liu, Jiujun Zhang, Ying Li, Mingyuan Zhu, Sean Li, Wenxian Li
Summary: Molybdenum carbide (Mo2C) catalysts embedded in N-doped carbon sheets with transition metals (Ni, Co, or Fe) were synthesized to enhance the intrinsic activity of Mo2C by optimizing the Mo-H bonding energy. The Ni/Mo2C-NCSs exhibited the lowest overpotential for HER, while the Fe/Mo2C-NCSs showed the lowest overpotential for OER at a current density of 100 mA cm-2 in 1 M KOH. Density function theory (DFT) calculations revealed that the interface between Mo2C and Ni hybrid provided the most superior H adsorption site, achieving a fast desorption process in HER. An alkaline electrolyzer with Ni/Mo2C-NCSs cathode and Fe/Mo2C-NCSs anode demonstrated a small voltage of 1.66 V at a current density of 100 mA cm-2. This work offers a detailed interface engineering strategy to enhance the intrinsic catalytic activity of Mo2C.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Chemistry, Inorganic & Nuclear
Yuqi Zhang, Jack Yang, Riyue Ge, Jiujun Zhang, Julie M. Cairney, Ying Li, Mingyuan Zhu, Sean Li, Wenxian Li
Summary: Single-atom catalysts (SACs) have emerged as a promising solution to enhance catalytic efficiency and reduce costs. However, the agglomeration of metal atoms in SACs remains a challenge. Strong coordination bonds between single-atoms and their supports can address this issue. Characterization of SACs at the atomic level is crucial to identify and regulate the coordination environments of single-atoms.
COORDINATION CHEMISTRY REVIEWS
(2022)
Article
Chemistry, Physical
Shuangyue Wang, Ni Yang, Mengyao Li, Ji Zhang, Ashraful Azam, Yin Yao, Xiaotao Zu, Liang Qiao, Peter Reece, John Stride, Jack Yang, Sean Li
Summary: The step edges and intrinsic atomic structure of single-crystal substrate play a crucial role in determining the growth pathways of transition metal dichalcogenide grains. The substrate can modulate the orientation and morphology of the grains. Oxygen treatment on the substrate and its structural anisotropy also affect the growth behavior.
Article
Multidisciplinary Sciences
Jing-Kai Huang, Yi Wan, Junjie Shi, Ji Zhang, Zeheng Wang, Wenxuan Wang, Ni Yang, Yang Liu, Chun-Ho Lin, Xinwei Guan, Long Hu, Zi-Liang Yang, Bo-Chao Huang, Ya-Ping Chiu, Jack Yang, Vincent Tung, Danyang Wang, Kourosh Kalantar-Zadeh, Tom Wu, Xiaotao Zu, Liang Qiao, Lain-Jong Li, Sean Li
Summary: The scaling of silicon metal-oxide-semiconductor field-effect transistors has been successful, but with the thinning of silicon at smaller technology nodes, new challenges arise. In this study, researchers explore the use of ultrahigh-kappa single-crystalline perovskite strontium-titanium-oxide membranes as gate dielectrics for 2D field-effect transistors. These membranes have desirable properties and can mitigate the issues related to using ultrahigh-kappa dielectrics.
Review
Chemistry, Applied
Huidong Xu, Jack Yang, Riyue Ge, Jiujun Zhang, Ying Li, Mingyuan Zhu, Liming Dai, Sean Li, Wenxian Li
Summary: This article reviews different types of bifunctional ORR/OER electrocatalysts with activated surface sites and discusses methods to improve catalytic performance by controlling the microstructure of the catalysts and optimizing their electronic structures. It also analyzes the challenges in structural design and surface engineering of bifunctional ORR/OER catalysts and proposes potential solutions.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Green & Sustainable Science & Technology
Jiancheng Li, Yao Xu, Liping Liang, Riyue Ge, Jack Yang, Bin Liu, Jing Feng, Ying Li, Jiujun Zhang, Mingyuan Zhu, Sean Li, Wenxian Li
Summary: The development of efficient catalysts is essential for utilizing green energy in clean electrochemical energy conversion systems. In this study, cobalt phosphides nanorods anchored in N-doped carbon nanosheets were synthesized through a cation-induced strategy. The optimized Co2P/CoP-NC nanomaterial exhibited high catalytic activity for both the HER and OER in alkaline media, as well as considerable durability.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Nanoscience & Nanotechnology
Riyue Ge, Juanli Zhao, Juanjuan Huo, Jiangtao Qu, Jack Yang, Ying Li, Mingyuan Zhu, Julie M. Cairney, Rongkun Zheng, Sean Li, Jiujun Zhang, Bin Liu, Wenxian Li
Summary: In this study, a Ni/Mo2C@NC electrocatalyst was fabricated through interfacial engineering, which exhibited excellent hydrogen evolution reaction (HER) activity and stability in alkaline solution, providing a high-performance catalyst for water splitting.
MATERIALS TODAY NANO
(2022)
Review
Chemistry, Applied
Yao Xu, Riyue Ge, Jack Yang, Jiancheng Li, Sean Li, Ying Li, Jiujun Zhang, Jing Feng, Bin Liu, Wenxian Li
Summary: This paper comprehensively reviews MoS2-based electrocatalysts for hydrogen evolution reaction (HER), focusing on the manipulation of crystal structure, microstructure, surface, and interface to enhance their catalytic performance. Recent advances in surface/interface engineering are analyzed, and the perspectives, challenges, and future research directions of HER electrocatalysis are discussed.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Green & Sustainable Science & Technology
Yuqi Zhang, Haobo Liu, Riyue Ge, Jack Yang, Sean Li, Yang Liu, Lingyan Feng, Ying Li, Mingyuan Zhu, Wenxian Li
Summary: Transition metal phosphides (TMPs) are promising materials for water splitting due to their high electrical conductivity and stability. Doping and constructing heterostructure electrocatalysts can optimize the catalytic activity and efficiency of TMPs.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Engineering, Electrical & Electronic
Ni Yang, Ji Zhang, Jing-Kai Huang, Yang Liu, Junjie Shi, Qianli Si, Jack Yang, Sean Li
Summary: The emergence of in-memory computing solves the high-power consumption and low efficiency problems of traditional computers. Memristors, which exhibit history-dependent conductivity modulation, can simulate synaptic behaviors in the brain. Researchers have successfully developed a memristor with various synaptic plasticity and stable switching responses over repetitive operating cycles.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Jack Yang, Sean Li
Summary: This study uses high-throughput computational screening to map out room-temperature stabilities and vibrational anharmonicity landscapes for 3819 cubic ABX(3) perovskites, finding that halides are systematically more stable and less anharmonic than oxides/chalcogenides. New metrics have been developed to quantify the significance of higher order force constants to the strong anharmonicities in room-temperature stable perovskites.
MATERIALS HORIZONS
(2022)
Article
Chemistry, Physical
Jiancheng Li, Riyue Ge, Panpan Lan, Jack Yang, Jing Feng, Ying Li, Sean Li, Bin Liu, Wenxian Li
Summary: In this study, a series of transition metal and MoC/Mo2C heterostructures catalysts were prepared through an in situ phase transition strategy, which effectively improved the kinetics of the hydrogen evolution reaction. The catalyst with 0.5% molar ratio of Co and Mo showed low overpotential and good stability.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Michal Novotny, Matus Dubecky, Frantisek Karlicky
Summary: This paper investigates the accuracy of different DFT-based computational approaches in calculating the equilibrium lattice constants and exfoliation energy of hexagonal boron nitride (h-BN). The results are compared with experiments and reference QMC calculations to evaluate the accuracy of these computational methods.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega
Summary: The charge transfer dynamics in asymmetrically substituted indenotetracene molecules upon photo-excitation were investigated using real-time time-dependent density functional theory simulations. The study found that the electron-donating character of the substituents affects the overall electronic energy spacing and ultrafast charge transfer dynamics.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Vasilii Korotenko, Hendrik Zipse
Summary: The stability of various radicals and molecules has been studied using different theoretical methods, and good correlations between theoretical calculations and experimental results have been found. The effects of hydrogen bonding interactions on the stability of oxygen-centered radicals have also been investigated.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Oleg Egorov, Michael Rey, Dominika Viglaska, Andrei V. Nikitin
Summary: In this work, the rovibrational energy levels of four isotopologues of methylene were calculated using a new accurate ab initio potential energy surface. The accuracy of the calculations was improved by considering scalar relativistic effects, DBOC, and high-order electronic correlations. For the first time, all available experimental rovibrational transitions were reproduced with high accuracy, without any empirical corrections.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
