Article
Multidisciplinary Sciences
Stephen K. Wilke, Oliver L. G. Alderman, Chris J. Benmore, Jorg Neuefeind, Richard Weber
Summary: Rare-earth titanate glasses are fragile liquids with useful optical properties. The atomic structure of 83TiO(2)-17Nd(2)O(3) glass was investigated using X-ray and neutron diffraction, revealing a unique structure with Ti-O coordination predominantly in octahedral coordination.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Song Wang, Zili Wu, Sheng Dai, De-en Jiang
Summary: A deep-learning approach has been proposed to accelerate the determination of hydride locations in metal nanoclusters, overcoming the challenges of utilizing neutron crystallography. The method demonstrates efficiency in predicting hydride locations in copper nanoclusters and has the potential to be applied to other metal systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Jifu Duan, Anja Hemschemeier, David J. Burr, Sven T. Stripp, Eckhard Hofmann, Thomas Happe
Summary: In this study, the crystal structures of CN--treated [FeFe]-hydrogenase CpI from Clostridium pasteurianum were obtained, revealing that extrinsic CN- binds to the open coordination site of the cofactor. The binding of CN- leads to conformational changes in conserved residues within the proton transfer pathway, potentially facilitating efficient proton transfer. This observation provides important insights into the mechanism of CN- inhibition and proton transfer in hydrogenases.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Shohei Tashiro, Kosuke Nakata, Ryunosuke Hayashi, Mitsuhiko Shionoya
Summary: This paper demonstrates the molecular recognition of amino acid and peptide derivatives by multipoint hydrogen bonding in a porous metal-macrocycle framework revealed by single-crystal X-ray diffraction analysis. l-Serine residues are site-selectively and residue-specifically adsorbed on the pore surface via multiple hydrogen bonds. A serine derivative is diastereoselectively recognized on the (P)- or (M)-side of the enantiomeric pore surface, and the conformation of the peptide is highly regulated, incorporating a poly-L-proline type I helix-like structure into the pore.
Article
Chemistry, Physical
Nourdine Boukabcha, Abdelmadjid Benmohammed, Mohammed Hadj Mortada Belhachemi, Meriem Goudjil, Salem Yahiaoui, Youcef Megrouss, Ahmed Djafri, Nawel Khelloul, Zohra Douaa Benyehlou, Ayada Djafri, Abdelkader Chouaih
Summary: This study evaluates and understands the structural and vibrational properties of FBID using a combination of theoretical and experimental methods. The results indicate that FBID exhibits good charge transfer interaction and nonlinear optical (NLO) properties, with the most reactive sites being around the oxygen atoms. The intermolecular interactions were analyzed using Hirshfeld surface analysis and the reduced density gradient (RDG) method.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Vijayanath Elakkat, Eskedar Tessema, Chia-Her Lin, Xiaoping Wang, Huan-Cheng Chang, You-Ning Zheng, Yu-Cheng Huang, Zhong-Yun Gurumallappa, Zhong-Yun Zhang, Ka Long A. Chan, Hening A. S. Rahayu, Joseph S. Francisco, Norman Lu
Summary: To understand the effect of non-covalent weak interactions on molecules, we investigated different types of weak interactions in fluorinated chiral zinc complexes, including improper H-bonding, tetrel bonds, and halogen bonds. High resolution neutron diffraction studies revealed elongation and shortening of the methylene carbon-hydrogen bond due to tetrel bonds and improper H-bond interactions, respectively. We demonstrated how multiple weak interactions can cumulatively affect the C-H bond and offset its elongation through formation of an improper H-bond. Non-covalent interaction and electrostatic potential analysis investigations confirmed the nature of these interactions using density functional theory (DFT) and related calculations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Kazutaka Ikeda, Fumika Fujisaki, Toshiya Otomo, Hidetoshi Ohshita, Takashi Honda, Toru Kawamata, Hiroshi Arima, Kazumasa Sugiyama, Hitoshi Abe, Hyunjeong Kim, Kouji Sakaki, Yumiko Nakamura, Akihiko Machida, Toyoto Sato, Shigeyuki Takagi, Shin-ichi Orimo
Summary: The study revealed the mechanism of catalyzing Al-Ti alloy in NaAlH4 with TiCl3, indicating that Al was partially substituted by Ti during the first desorption process, leading to the formation of highly dispersed nanosized Al-Ti alloy.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
K. Itoh, J. Saida, E. R. Barney, A. C. Hannon
Summary: The occupation of interatomic hole sites by deuterium in a deuterated Ni67Zr33 amorphous alloy was investigated using diffraction measurements and simulation techniques. The results show that deuterium atoms occupy various types of polyhedral hole sites, as well as tetrahedral ones. The occupation of different hole sites has different effects on the volume of the material.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Multidisciplinary Sciences
Jonas E. Warias, Franziska Reise, Svenja C. Hoevelmann, Rajendra P. Giri, Michael Roehrl, Jule Kuhn, Malte Jacobsen, Kuntal Chatterjee, Thomas Arnold, Chen Shen, Sven Festersen, Andrea Sartori, Philipp Jordt, Olaf M. Magnussen, Thisbe K. Lindhorst, Bridget M. Murphy
Summary: Following the reaction of biological membranes to external stimuli provides important insights into cellular function. In this study, model membranes composed of self-assembled lipid monolayers containing photoswitchable azobenzene glycolipids were used to investigate the structural response during isomerization. The results demonstrate that azobenzene glycolipids can act as a bidirectional switch in DPPC monolayers, causing reproducible changes in surface pressure and layer thickness, indicating monolayer reorientation and providing a tool to explore membrane structure-function relationships in depth.
SCIENTIFIC REPORTS
(2023)
Article
Physics, Multidisciplinary
Liang Ma, Kui Wang, Yu Xie, Xin Yang, Yingying Wang, Mi Zhou, Hanyu Liu, Xiaohui Yu, Yongsheng Zhao, Hongbo Wang, Guangtao Liu, Yanming Ma
Summary: The discovery of superconductive rare earth and actinide superhydrides has opened up a new era of high-pressure superconductivity research. The successful synthesis of CaH6 and its remarkable superconducting properties highlight the potential for further exploration and development of high-temperature superconducting materials.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Simon R. Larsen, Daniel Hedlund, Rebecca Clulow, Martin Sahlberg, Peter Svedlindh, Erna K. Delczeg-Czirjak, Johan Cedervall
Summary: The magnetic properties of the (Mn,Co)(23)B-6 compound were investigated using synchrotron X-ray diffraction, neutron powder diffraction, magnetometry, and electronic structure calculations. The study revealed mixed metal occupancies in the compound and a ferrimagnetic structure.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Lasse Hunger, Loai Al-Sheakh, Dzmitry H. Zaitsau, Sergey P. Verevkin, Andreas Appelhagen, Alexander Villinger, Ralf Ludwig
Summary: This research reveals that a carboxyl-functionalized ionic liquid exhibits three types of hydrogen bonding, including single hydrogen bonds between cation and anion, as well as single and double hydrogen bonds between cations of like charge. Through various experimental and computational methods, the hydrogen bonding in the solid, liquid, and gaseous states of the ionic liquid is analyzed and characterized.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Inorganic & Nuclear
Yifei Zhang, Joakim Brorsson, Takashi Kamiyama, Takashi Saito, Paul Erhart, Anders E. C. Palmqvist
Summary: This study investigates the chemical ordering in quaternary clathrates Ba8AlxGa16-xGe30, revealing differences in site occupancy factors of trivalent elements and atomic displacement patterns of Ba atoms based on synthesis methods. The research demonstrates key relationships between chemical ordering and structural properties, providing new insights for designing and optimizing thermoelectric materials.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
S. S. Setayandeh, E. G. Obbard, J. Stansby, D. Frost, Jack O. Astbury, C. L. Wilson, P. A. Burr
Summary: There is no consensus on the structure and composition of the epsilon phase in the W-B system. Ab initio calculations and experimental comparisons suggest that the epsilon phase is most likely a hypo-stoichiometric W2B5-x compound.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Jie Yang, J. Pedro F. Nunes, Kathryn Ledbetter, Elisa Biasin, Martin Centurion, Zhijiang Chen, Amy A. Cordones, Christopher Crissman, Daniel P. Deponte, Siegfried H. Glenzer, Ming-Fu Lin, Mianzhen Mo, Conor D. Rankine, Xiaozhe Shen, Thomas J. A. Wolf, Xijie Wang
Summary: This paper presents an alternative data treatment method for liquid-phase electron scattering that can retrieve the radial distribution of all charged particle pairs without the need for theoretical inputs or empirical fittings. The merits of this new method are demonstrated through the retrieval of real-space molecular structure from experimental electron scattering patterns of liquid water, carbon tetrachloride, chloroform, and dichloromethane.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Pharmacology & Pharmacy
Murillo L. Martins, Juergen Eckert, Henrik Jacobsen, Everton C. dos Santos, Rosanna Ignazzi, Daniele Ribeiro de Araujo, Marie-Claire Bellissent-Funel, Francesca Natali, Michael Marek Koza, Aleksander Matic, Eneida de Paula, Heloisa N. Bordallo
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2017)
Article
Chemistry, Physical
Imre Bako, Julianna Olah, Aniko Labas, Szabolcs Balint, Laszlo Pusztai, Marie Claire Bellissent Funel
JOURNAL OF MOLECULAR LIQUIDS
(2017)
Article
Chemistry, Physical
Shigeharu Kittaka, Koji Yoshida, Toshio Yamaguchi, M. -C. Bellissent Funel, Peter Fouquet
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Do Ngoc Son, Phan Van Cao, Tran Thi Thu Hanh, Viorel Chihaia, My Phuong Pham-Ho
Article
Thermodynamics
Hasan S. AlMatrouk, Viorel Chihaia, Valentin Alexiev
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2018)
Article
Chemistry, Physical
Hafedh Abdelmoulahi, Sahbi Trabelsi, Salah Nasr, Marie-Claire Bellissent-Funel
JOURNAL OF MOLECULAR LIQUIDS
(2018)
Article
Materials Science, Multidisciplinary
Nguyen Thi Xuan Huynh, Viorel Chihaia, Do Ngoc Son
JOURNAL OF MATERIALS SCIENCE
(2019)
Article
Chemistry, Physical
Nguyen Thi Xuan Huynh, Viorel Chihaia, Do Ngoc Son
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2020)
Article
Chemistry, Multidisciplinary
Marie-Claire Bellissent-Funel
PURE AND APPLIED CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Ong Kim Le, Viorel Chihaia, Vo Van On, Do Ngoc Son
Summary: This study systematically clarified the effects of F(4)TCNQ, PTCDA, and tetracene adsorption on the electronic and optical properties of monolayer MoS2 using density functional theory calculations. The adsorption of different molecules resulted in MoS2 transforming into p-type or n-type semiconductors, leading to a reduction in bandgap. Additionally, new optical peaks were observed in the MoS2/F(4)TCNQ and MoS2/PTCDA systems at long wavelengths, while the MoS2/tetracene system only modified the optical spectrum in the ultraviolet region. These findings were consistent with experimental results.
Article
Chemistry, Multidisciplinary
O My Na, Xuan Huynh Thi Nguyen, Pham Tan Thi, Viorel Chihaia, Ngoc Son
Article
Chemistry, Multidisciplinary
Ong Kim Le, Viorel Chihaia, My-Phuong Pham-Ho, Do Ngoc Son
Article
Chemistry, Multidisciplinary
Do Ngoc Son, Ta Thi Thuy Huong, Viorel Chihaia
Article
Nanoscience & Nanotechnology
Do Ngoc Son, Ong Kim Le, Mai Thanh Hiep, Viorel Chihaia
JOURNAL OF SCIENCE-ADVANCED MATERIALS AND DEVICES
(2018)
Article
Multidisciplinary Sciences
Murillo L. Martins, Juergen Eckert, Henrik Jacobsen, Everton C. dos Santos, Rosanna Ignazzi, Daniele Ribeiro de Araujo, Marie-Claire Bellissent-Funel, Francesca Natali, Michael Marek Koza, Aleksander Matic, Eneida de Paula, Heloisa N. Bordallo