Article
Chemistry, Physical
Sophie Sobanska, Hanaa Houjeij, Stephane Coussan, Christian Aupetit, Sonia Taamalli, Florent Louis, Laurent Cantrel, Anne Cecile Gregoire, Joelle Mascetti
Summary: The study investigated the microhydration of iodomethane using cryogenic matrix experiments supported by theoretical DFT calculations. Despite the high water content in the initial mixture, dimers and trimers of iodomethane were observed, along with hetero aggregates between iodomethane and water clusters. The results suggest that in the atmosphere, gaseous iodomethane and water are likely to form associations between water and iodomethane aggregates instead of (CH3I)(n)-(H2O)(m) hetero complexes.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Xinyu Liu, Jie Luo, Hengwei Wang, Li Huang, Shasha Wang, Shang Li, Zhihu Sun, Fanfei Sun, Zheng Jiang, Shiqiang Wei, Wei-Xue Li, Junling Lu
Summary: The active site of industrial Cu/ZnO/Al2O3 catalyst used in CO2 hydrogenation has been debated, and in this study, inverse model catalysts were prepared to investigate the role of ZnO in catalytic activity. The results showed that the size of ZnO particles and the presence of oxygen vacancies at the ZnO/Cu interface are crucial for catalytic activation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Debora da S. M. Fernandes, Aline de F. S. Lago, Sergio S. Thomasi, Matheus P. Freitas
Summary: The rotation of the formyl group in halobenzaldehydes has been studied using high-level DFT calculations and NBO analysis. The most stable isomer is the 4-substituted benzaldehydes due to effective electron resonance and small dipole moment. Non-Lewis and Lewis-type interactions play a significant role in isomeric and conformational energies.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Bei-Bei Xu, Min Zhou, Man Ye, Ling-Yun Yang, Hai-Feng Wang, Xue Lu Wang, Ye-Feng Yao
Summary: This study investigates the cooperative motion of water and methanol molecules on rutile-TiO2 photocatalyst using operando nuclear magnetic resonance (NMR) spectroscopy, density functional theory (DFT) calculations, and ab initio molecular dynamics (AIMD) simulations. The results show that methanol-water clusters govern the number of methanol molecules reaching the active sites of the photocatalyst, potentially affecting the yields of methanol reforming products under low-concentration methanol conditions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Akant Vats, Satyam Srivastav, Anshika Pandey, Amit Pathak
Summary: The discovery of cyano-substituted polycyclic aromatic hydrocarbon (CN-PAH) form of naphthalene (C10H8) in the Taurus molecular cloud (TMC-1) has sparked interest in searching for other nitrogen-containing naphthalenes in similar interstellar environments. This study reports theoretical microwave spectra of naphthalene in various N-substituted forms, using density functional theory (DFT) calculations to determine spectroscopic constants and simulate rotational spectra. The N-naphthalene species considered show strong transitions at centimetre wavelengths, which is typical for PAH-related species in cold, dark molecular clouds such as TMC-1. The accurate rotational data provided can guide laboratory experiments and astronomical searches.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Xiyan Liu, Baozhu Wang, Haiying Fu, Chenyang Wang
Summary: In this study, the behavior of tantalum fluoride and oxyfluoride ions in molten FLiNaK was studied using Raman spectroscopy and theoretical calculations. It was found that the structures and transformation pathways of tantalum fluoride and oxyfluoride differed under different oxidizing conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Kai Zhang, Fei Yang, Yuchen Zhang, Yuying Ma, Jianzhong Fan, Jian Fan, Chuan-Kui Wang, Lili Lin
Summary: This study aims to provide theoretical guidance and experimental verification for highly efficient NIR-TADF molecular design. Through theoretical design and study of 44 acceptors, as well as experimental confirmation of the high fluorescence efficiency NIR-TADF molecule DA-3.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Olaf Huebner, Jean Thusek, Hans-Joerg Himmel
Summary: The bonding between two neutral aromatic compounds, especially small ones, has been controversially debated. Despite of many experimental and computational work, there is still no clear consensus about the structure of and the bonding in the pyridine dimer. In this work, the structures and bonding of different isomeric forms of the pyridine dimer were elucidated using high-resolution matrix-isolation spectroscopy and quantum-chemical calculations. The results provide conclusive information about the interaction between two pyridine dimers for the first time.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Qinglei Wu, Chenyang Shen, Ning Rui, Kaihang Sun, Chang-jun Liu
Summary: In this study, a Ru/In2O3 catalyst with high dispersion and activity was prepared by deposition precipitation method for CO2 hydrogenation to methanol. The Ru loading enhanced the activation ability of hydrogen and CO2, leading to high methanol selectivity and space-time yield. Theoretical analysis showed that the CO-hydrogenation route on Ru/In2O3 was thermodynamically favored for methanol production from CO2.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Chemistry, Physical
Marius Gerlach, Tobias Preitschopf, Emil Karaev, Heidy M. Quitian-Lara, Dennis Mayer, John Bozek, Ingo Fischer, Reinhold F. Fink
Summary: HCNO is a molecule of astrochemical interest that can be used as a precursor to prebiotic molecules. This study investigates its spectroscopy in the soft X-ray regime and provides a theoretical assignment of the experimental spectra. The computed spectra are in good agreement with the experimental data, and most of the relevant bands are assigned.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Crystallography
Grazia Giuseppina Politano, Carlo Versace
Summary: The influence of methanol on the refractive index of graphene oxide (GO) films has been studied using Variable Angle Spectroscopic Ellipsometry (VASE). It was found that methanol increases the energy of the oscillator in GO films.
Review
Chemistry, Multidisciplinary
Els Peeters, Cameron Mackie, Alessandra Candian, Alexander G. G. M. Tielens
Summary: Polycyclic aromatic hydrocarbon molecules (PAHs) are abundant in the Universe and have significant impacts on the physical and chemical processes in space. Despite the inability to identify individual PAH molecules, collaborative efforts among astronomers, physicists, and chemists have provided constraints on the characteristics of the cosmic PAH family.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Chemistry, Physical
Maameyaa Asiamah, Paul L. Raston
Summary: The position of the symmetric CD3 stretching band provides insight into the hydrogen-bonded cluster type. Methanol clusters from trimer to pentamer are cyclic, as are mixed clusters with one water molecule. The methanol trimer adopts a chair-like structure and mixed clusters with more water molecules are also cyclic. Branched methanol clusters contribute to the depletion signal in larger methanol clusters, as supported by double-hybrid DFT calculations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Maameyaa Asiamah, Paul L. Raston
Summary: The position of the symmetric CD3 stretching band in methanol and methanol-water clusters can serve as a useful indicator of their hydrogen-bonded cluster type. The findings are consistent with previous reports, confirming that methanol clusters from trimer to pentamer adopt a cyclic structure, and mixed clusters with one water molecule also exhibit cyclic behavior. Evidence is provided for the chair-like structure of the methanol trimer, cyclic behavior of mixed clusters with a larger number of water molecules, and the contribution of branched methanol clusters to signal depletion in larger clusters. Double-hybrid DFT calculations support these interpretations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Analytical
Hualei Xu, Qichen Hao, Haiqiang Liu, Lulu Chen, Ran Wu, Liang Qin, Hua Guo, Jinrong Li, Chenyu Yang, Hao Hu, Kun Xue, Jinchao Feng, Yijun Zhou, Biao Liu, Gaopeng Li, Xiaodong Wang
Summary: A new method named concentration-descending washing strategy (CDWS) with methanol (MeOH) was successfully developed to enhance the detection and imaging of endogenous proteins in tissues using matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI). Compared to commonly used washing strategies, MeOH-CDWS significantly improved the number and intensity of protein ion signals and reduced protein delocalization, resulting in improved quality of protein images in tissue sections through MALDI-MSI.
Review
Chemistry, Multidisciplinary
Jia Zhuang, Allison P. Young, Chia-Kuang Tsung
Article
Chemistry, Multidisciplinary
Man Ying, Jia Zhuang, Xiaoli Wei, Xinxin Zhang, Yue Zhang, Yao Jiang, Diana Dehaini, Mengchun Chen, Silun Gu, Weiwei Gao, Weiyue Lu, Ronnie H. Fang, Liangfang Zhang
ADVANCED FUNCTIONAL MATERIALS
(2018)
Article
Chemistry, Multidisciplinary
Jia Zhuang, Man Ying, Kevin Spiekermann, Maya Holay, Yue Zhang, Fang Chen, Hua Gong, Joo Hee Lee, Weiwei Gao, Ronnie H. Fang, Liangfang Zhang
ADVANCED MATERIALS
(2018)
Article
Chemistry, Multidisciplinary
Yijie Chen, Yue Zhang, Mengchun Chen, Jia Zhuang, Ronnie H. Fang, Weiwei Gao, Liangfang Zhang
Article
Chemistry, Multidisciplinary
Hua Gong, Fang Chen, Zhenlong Huang, Yue Gu, Qiangzhe Zhang, Yijie Chen, Yue Zhang, Jia Zhuang, Yoon-Kyoung Cho, Ronnie H. Fang, Weiwei Gao, Sheng Xu, Liangfang Zhang
Article
Chemistry, Multidisciplinary
Yijie Chen, Zhang Jia, Jia Zhuang, Joo Hee Lee, Licheng Wang, Ronnie H. Fang, Weiwei Gao, Liangfang Zhang
Article
Chemistry, Multidisciplinary
Yue Zhang, Yijie Chen, Christopher Lo, Jia Zhuang, Pavimol Angsantikul, Qiangzhe Zhang, Xiaoli Wei, Zhidong Zhou, Marygorret Obonyo, Ronnie H. Fang, Weiwei Gao, Liangfang Zhang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2019)
Article
Chemistry, Multidisciplinary
Fangyu Zhang, Jia Zhuang, Berta Esteban Fernandez de Avila, Songsong Tang, Qiangzhe Zhang, Ronnie H. Fang, Liangfang Zhang, Joseph Wang
Article
Cell Biology
Aaron C. Anselmo, Xian Xu, Simone Buerkli, Yingying Zeng, Wen Tang, Kevin J. McHugh, Adam M. Behrens, Evan Rosenberg, Aranda R. Duan, James L. Sugarman, Jia Zhuang, Joe Collins, Xueguang Lu, Tyler Graf, Stephany Y. Tzeng, Sviatlana Rose, Sarah Acolatse, Thanh D. Nguyen Section, Xiao Le, Ana Sofia Guerra, Lisa E. Freed, Shelley B. Weinstock, Christopher B. Sears, Boris Nikolic, Lowell Wood, Philip A. Welkhoff, James D. Oxley, Diego Moretti, Michael B. Zimmermann, Robert Langer, Ana Jaklenec
SCIENCE TRANSLATIONAL MEDICINE
(2019)
Article
Chemistry, Multidisciplinary
Jia Zhuang, Yaou Duan, Qiangzhe Zhang, Weiwei Gao, Shulin Li, Ronnie H. Fang, Liangfang Zhang
Article
Multidisciplinary Sciences
Jia Zhuang, Hua Gong, Jiarong Zhou, Qiangzhe Zhang, Weiwei Gao, Ronnie H. Fang, Liangfang Zhang
Article
Pharmacology & Pharmacy
Pavimol Angsantikul, Soracha Thamphiwatana, Qiangzhe Zhang, Kevin Spiekermann, Jia Zhuang, Ronnie H. Fang, Weiwei Gao, Marygorret Obonyo, Liangfang Zhang
ADVANCED THERAPEUTICS
(2018)
Article
Chemistry, Multidisciplinary
Xinxin Zhang, Pavimol Angsantikul, Man Ying, Jia Zhuang, Qiangzhe Zhang, Xiaoli Wei, Yao Jiang, Yue Zhang, Diana Dehaini, Mengchun Chen, Yijie Chen, Weiwei Gao, Ronnie H. Fang, Liangfang Zhang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2017)
Review
Chemistry, Physical
Jia Zhuang, Ronnie H. Fang, Liangfang Zhang
Review
Medicine, Research & Experimental
Jia Zhuang, Maya Holay, Joon Ho Park, Ronnie H. Fang, Jie Zhang, Liangfang Zhang