Article
Chemistry, Physical
Anshul Gupta, Gino Baron, Patrice Perreault, Silvia Lenaerts, Radu-George Ciocarlan, Pegie Cool, Paulo G. M. Mileo, Sven Rogge, Veronique Van Speybroeck, Geert Watson, Pascal Van der Voort, Maarten Houlleberghs, Eric Breynaert, Johan Martens, Joeri F. M. Denayer
Summary: Clathrates, as a promising material for hydrogen storage, have advantages such as low cost, reversible reaction, environmentally friendly nature, and low risk of flammability, despite the lower capacity predicted by simulations. The ability to tailor the properties of clathrates and the rapid technological advancements in this field provide immense opportunities for customization and growth. This review aims to analyze the current developments in solid-state hydrogen storage materials, focusing on hydrogen clathrates, and presents a global overview for future research.
ENERGY STORAGE MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Franziska Ruettger, Tim Patten, Johannes Kretsch, Anna Krawczuk, Dietmar Stalke, Michael John
Summary: A new NMR method utilizing Li-7 residual quadrupolar couplings (RQCs) in a stretched polystyrene (PS) gel is proposed for the structure determination of lithium compounds under solution-like conditions, by comparing the experimental RQCs with those predicted from crystal or DFT-derived model structures. This method was successfully applied to five lithium model complexes, revealing the monomeric structures of four complexes with Li coordinated fourfold by two additional THF molecules, and the limited space for an additional THF molecule in one complex due to bulky tBu groups.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Tae-min Yeo, Jin-Myoung Jeon, Sung-Hee Hyun, Hong-Min Ha, Jung-Wook Cho
Summary: This study characterizes the structure and kinetics of the CaO-SiO2-CaF2-Na2O glass system with increasing Li2O contents. It is found that Li2O delays the crystallization of cuspidine by disrupting the interaction of fluorine and lowering its activity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Construction & Building Technology
Ke Liu, Yihua Han, Liguang Zhu, Shumin Liu
Summary: In this study, the effect of alkali metal oxides on the structure of non-reactive mold flux was investigated using MD simulations and spectroscopic experiments. The results showed that the increase of Y2O promoted the formation of AlIV and improved the stability of the Al-O structure. The experimental results were consistent with the simulation results.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Multidisciplinary Sciences
Alida Besch, William M. Marsiglia, Moosa Mohammadi, Yingkai Zhang, Nathaniel J. Traaseth
Summary: Many human cancers are treated with small molecule inhibitors that target the kinase domain of receptor tyrosine kinases. Long-term treatment often leads to drug resistance mutations at the gatekeeper residue, increasing the aggressiveness of the cancer. However, the mechanism of gain-of-function by gatekeeper mutations is poorly understood.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Chunpeng Yang, Qisheng Wu, Weiqi Xie, Xin Zhang, Alexandra Brozena, Jin Zheng, Mounesha N. Garaga, Byung Hee Ko, Yimin Mao, Shuaiming He, Yue Gao, Pengbo Wang, Madhusudan Tyagi, Feng Jiao, Robert Briber, Paul Albertus, Chunsheng Wang, Steven Greenbaum, Yan-Yan Hu, Akira Isogai, Martin Winter, Kang Xu, Yue Qi, Liangbing Hu
Summary: By coordinating copper ions with cellulose nanofibrils, this study has developed a high-performance solid polymer ion conductor with molecular channels that enable rapid lithium ion transport, showing promise for safe, high-performance solid-state batteries. This molecular-channel engineering approach shows high lithium ion conductivity, high transference number, and wide electrochemical stability, with implications for applications beyond batteries.
Article
Biochemistry & Molecular Biology
Marton Gadanecz, Zsolt Fazekas, Gyula Palfy, Dora Karancsine Menyhard, Andras Perczel
Summary: In this study, the catalytically significant states of the oncogenic G12C variant of KRAS were determined using CS-Rosetta software and NMR-data-driven molecular dynamics simulations. The flexibility of the Switch-I and Switch-II regions limited the collection of chemical shift information for the most important regions. A torsional restraint set was developed based on the CS-Rosetta ensembles to override the force-field-based parametrization and allow for complete models with structural features and heterogeneity.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
V. Pavlyuk, W. Ciesielski, N. Pavlyuk, D. Kulawik, G. Dmytriv
Summary: This study investigates the impact of two composite additives on the hydrogen absorption/desorption processes of metal intermetallic compounds, finding that the additives can enhance hydrogen absorption kinetics due to their stability, diffusion pathways to grains, and reactivity to H-2 dissociation. Through substitution and doping, the La2O3-CNT composite Li12+xMg3-xSi4-ySny alloy exhibits the highest uptake and release capability.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Katharina Dilchert, Michelle Schmidt, Angela Grossjohann, Kai-Stephan Feichtner, Robert E. Mulvey, Viktoria H. Gessner
Summary: s-Block metal carbenoids are carbene synthons used in a variety of organic transformations. While sodium and potassium chloride carbenoids exhibit high stabilities in all solvents, the stability of lithium carbenoid varies depending on the solvent.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Applied
O. N. Makshakova, E. R. Safarova, Y. F. Zuev
Summary: This study investigated the molecular interactions between RNase and polysaccharides, revealing the impact of polysaccharide side chains on protein structure in complexes. Computational simulations and spectroscopic analyses confirmed stable interactions, with potential implications for using rhamnogalacturonan I as a matrix material for protein delivery systems.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Physical
Lia Zaharani, Nader Ghaffari Khaligh, Mohd Rafie Johan
Summary: The acid-base reaction of piperazine and sulfuric acid was conducted to obtain a new molten salt, whose structure was elucidated using FTIR, NMR, and mass spectrometry. Contrary to expectations, no characteristic signal was detected for the existence of hydrogen sulfate anion in 1H NMR of the molten salt in DMSO-d(6). The formation of 1H,4H-piperazineN,N'-diium dication was supported by NMR studies of its bromide derivative.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Mary E. Zick, Suzi M. Pugh, Jung-Hoon Lee, Alexander C. Forse, Phillip J. Milner
Summary: Carbon capture and sequestration (CCS) is necessary to combat global climate change. The discovery of a new type of metal-organic framework (CD-MOFs) as a potential strategy for efficient CO2 adsorption is significant.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Biochemistry & Molecular Biology
Federica Maschietto, Erik Zavala, Brandon Allen, J. Patrick Loria, Victor Batista
Summary: In this study, computational modeling and solution NMR spectroscopy were combined to identify an allosteric site in MptpA. The findings suggest that this site plays a crucial role in substrate binding and reaction kinetics.
JOURNAL OF MOLECULAR BIOLOGY
(2022)
Article
Chemistry, Physical
Yi Ji, Zhengmao Liu, Zhenchao Zhao, Pan Gao, Xinhe Bao, Kuizhi Chen, Guangjin Hou
Summary: The study investigates the molecular dynamics of molecules in MFI zeolites and finds that the structural differences have a significant impact on shape selectivity. In the absence of acid sites, molecules can only diffuse along straight channels and tend to occupy channel intersections. Different types of pore confinements result in different dynamic motions of the molecules. With the presence of acid sites, molecules are strongly adsorbed and their motions are further impeded.
Article
Chemistry, Multidisciplinary
Stacey Wardenfelt, Xinyao Xiang, Mouzhe Xie, Lei Yu, Lei Bruschweiler-Li, Rafael Bruschweiler
Summary: This study utilizes a new method to investigate the dynamics of protein interactions with nanoparticles. The results indicate that the interaction between proteins and silica nanoparticles of different sizes is not significant, and the backbone dynamics are confined to sub-nanosecond timescales.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Martin Brehm, Ghulam Saddiq, Tobias Watermann, Daniel Sebastiani
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Chemistry, Physical
Felix Hoffmann, Juliane Adler, Bappaditya Chandra, Kaustubh R. Mote, Gul Bekcioglu-Neff, Daniel Sebastiani, Daniel Huster
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2017)
Article
Chemistry, Physical
Svetlana Pylaeva, Konstantin L. Ivanov, Marc Baldus, Daniel Sebastiani, Hossam Elgabarty
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2017)
Article
Polymer Science
Anne Bohle, Dmytro Dudenko, Nils Koenen, Daniel Sebastiani, Sybille Allard, Ullrich Scherf, Hans Wolfgang Spiess, Michael Ryan Hansen
MACROMOLECULAR CHEMISTRY AND PHYSICS
(2018)
Article
Chemistry, Multidisciplinary
Sascha Jaehnigen, Arne Scherrer, Rodolphe Vuilleumier, Daniel Sebastiani
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2018)
Article
Chemistry, Physical
Alexander Hoefling, Dan Thien Nguyen, Pouya Partovi-Azar, Daniel Sebastiani, Patrick Theato, Seung-Wan Song, Young Joo Lee
CHEMISTRY OF MATERIALS
(2018)
Article
Physics, Condensed Matter
Paul Ahlert, Arne Scherrer, Christian Dressler, Daniel Sebastiani
EUROPEAN PHYSICAL JOURNAL B
(2018)
Article
Chemistry, Physical
Martin Brehm, Daniel Sebastiani
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Katia Le Barbu-Debus, Arne Scherrer, Aude Bouchet, Daniel Sebastiani, Rodolphe Vuilleumier, Anne Zehnacker
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Tobias Watermann, Daniel Sebastiani
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Daniel Sebastiani
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Svetlana Pylaeva, Arne Boeker, Hossam Elgabarty, Wolfgang Paul, Daniel Sebastiani
Article
Multidisciplinary Sciences
Svetlana Pylaeva, Martin Brehm, Daniel Sebastiani
SCIENTIFIC REPORTS
(2018)
Article
Materials Science, Multidisciplinary
Laura Katharina Scarbath-Evers, Milica Todorovic, Dorothea Golze, Rene Hammer, Wolf Widdra, Daniel Sebastiani, Patrick Rinke
PHYSICAL REVIEW MATERIALS
(2019)
Article
Chemistry, Physical
Marius-Andrei Codescu, Thomas Kunze, Moritz Weiss, Martin Brehm, Oleg Kornilov, Daniel Sebastiani, Erik T. J. Nibbering
Summary: Imidazole, as an amphoteric molecule, can act as both an acid and a base. This property allows it to facilitate proton transport in high-temperature proton exchange membrane fuel cells and proton channel transmembrane proteins, resulting in high energy conversion yields and optimal biological function.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)