Article
Chemistry, Physical
Gholamhossein Mohammadnezhad, Hossein Farrokhpour, Helmar Gorls, Winfried Plass
Summary: Enol-imine and keto-amine tautomerism in carbohydrate-derived Schiffbases were studied using theoretical calculation, NMR spectroscopy, and crystallography. The stability of different tautomers was found to be influenced by the electronic properties of the substituents, with electron-releasing groups increasing the energy difference between keto and enol forms. Methanol was also found to play a role in stabilizing the tautomers, with the position and nature of the substitution influencing its participation.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Materials Science, Multidisciplinary
O. Oulhakem, I. Guetni, M. Elansary, M. Belaiche, Y. Mouhib, C. Ahmani Ferdi, K. Belrhiti Alaoui, O. M. Lemine
Summary: Magnetic ferrites nanoparticles (MFNs) MFe2O4 (M = Co, Ni, Zn) were synthesized and encapsulated by Alginate polymer. The properties of the nanoparticles were characterized using XRD, SEM, FTIR, TGA, and VSM. It was found that the encapsulation affected the properties of the nanoparticles. Additionally, the interaction between the nanoparticles and Alginate was investigated.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Chemistry, Physical
Gunes Suhelyla Kurkcuoglu, Okan Zafer Yesilel, Seray Kekec, Onur Sahin
Summary: In this study, cyanide complexes of transition metals with 4-(2-aminoethyl)pyridine were synthesized and investigated. The crystal structures of the complexes were determined using single crystal X-ray diffraction. Complex 1 crystallizes in the monoclinic system, while complexes 2 and 3 crystallize in the tetragonal system. The complexes exhibit various coordination geometries and form 3D networks through hydrogen bonds and π interactions. Complexes 2-3 are 3D coordination polymers.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Halina Gluchowska, Renata Lyszczek, Liliana Mazur, Alexander M. Kirillov
Summary: Two coordination polymers were synthesized using flexible dicarboxylate linkers, resulting in structures with different topologies, including a 3D metal-organic network and a linear chain. The mu(4-) and mu-L2- linkers in the synthesized compounds exhibited different coordination modes, leading to the formation of Co3O4/CoO and NiO as final thermal decomposition products.
Article
Chemistry, Physical
El Mostafa Ketatni, Nathalie Kyritsakas, Pierre Mobian, Abdelaziz Jouaiti
Summary: In this study, three coordination polymers were synthesized and characterized by X-ray crystallography, demonstrating different coordination modes and frameworks. The compounds formed metallo-macrocycles or helical infinite networks, showcasing diverse assembly structures. This work lays the groundwork for further exploration of the chemical, structural, and physicochemical properties of metal-organic coordination polymers.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Lixin Liang, Yi Ji, Zhenchao Zhao, Caitlin M. Quinn, Xiuwen Han, Xinhe Bao, Tatyana Polenova, Guangjin Hou
Summary: The phase modulated rotary resonance (PMRR) technique allows for the reintroduction of heteronuclear dipolar couplings while suppressing other interactions under a wide range of MAS conditions, with robust performance.
Article
Chemistry, Inorganic & Nuclear
Fang-Fang Wu, Yu-Qing Wu, Zhao-Xi Wang, Xiang He, Ming-Xing Li
Summary: Co(II)/Zn(II) nitrates reacted with H3L to form three coordination polymers with different structures, including three-dimensional porous metal-organic frameworks and one-dimensional ribbon structures. These coordination polymers exhibit different magnetic properties.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Millena Logrado, Tomiki Inoue, Shingo Nakane, Yoshinari Kato, Hiroki Yamazaki, Akihiro Yamada, Hellmut Eckert
Summary: Alkali-borosilicate glasses were compressed and decompressed at room temperature, leading to density increases of 1.4% to 1.9%. Structural changes were examined using Raman scattering and solid-state Nuclear Magnetic Resonance (ssNMR). The results showed an increase in three-coordinated boron species and a decrease in four coordinated boron units with increasing pressure. Annealing the glasses at their respective glass transition temperatures reversed the pressure effects on the spectra.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Ana Belen Lago, Arantxa Pino-Cuevas, Rosa Carballo, Ezequiel M. Vazquez-Lopez
Summary: Ten coordination compounds were isolated from reactions of divalent metal ions (Cu-II, Ni-II, and Zn-II) with the Schiff base ligand H2L derived from salicylaldehyde and omega-hydroxy carbonic acid hydrazide. The protonation levels of the ligand significantly influenced the coordination conformations of the metallosupramolecular compounds in the solid state. The structures of various complexes, including monomeric and dimeric compounds, were elucidated using single-crystal X-ray diffraction.
Review
Chemistry, Multidisciplinary
Nader Ghassemi, Alexandre Poulhazan, Fabien Deligey, Frederic Mentink-Vigier, Isabelle Marcotte, Tuo Wang
Summary: ECMs play a crucial role in supporting cell integrity and function, as well as in regulating intercellular communication, and are of interest for biofuel production and antimicrobial treatments. Techniques such as ssNMR and MAS-DNP are powerful for understanding the structure and dynamics of carbohydrates and biomolecules in ECMs. Recent high-resolution investigations have revealed structural principles in ECMs across various organisms, and advancements in ssNMR technology offer promising opportunities for further exploration of biochemical topics.
Review
Chemistry, Multidisciplinary
Nader Ghassemi, Alexandre Poulhazan, Fabien Deligey, Frederic Mentink-Vigier, Isabelle Marcotte, Tuo Wang
Summary: Extracellular matrixes play a vital role in supporting cell function, biofuel production, and antimicrobial treatment. Solid-state nuclear magnetic resonance and magic-angle spinning-dynamic nuclear polarization are powerful tools for studying biomolecules in ECMs, offering promising opportunities for further research and development.
Article
Environmental Sciences
Jingzhao Wang, Chao Ren, Zhen Li, Wei Li
Summary: The interaction between phosphate and soil minerals is crucial for understanding phosphorus cycling in natural and agricultural systems. This study utilized solid-state NMR spectroscopy to investigate the kinetics of phosphate uptake onto calcite. The results showed the formation of amorphous calcium phosphate (ACP) initially, which transformed into carbonated hydroxyapatite (CHAP) over time for both low and high phosphate concentrations.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Quantum Science & Technology
Takeru Kusumoto, Kosuke Mitarai, Keisuke Fujii, Masahiro Kitagawa, Makoto Negoro
Summary: The research demonstrates experimental quantum kernel machine learning using spins in solid state, and obtaining kernel values through nuclear magnetic resonance, achieving a scheme where the dimension of feature space greatly exceeds the number of data.
NPJ QUANTUM INFORMATION
(2021)
Article
Chemistry, Physical
Zihan Meng, Gang Zhu, Jiawei Wu, Rui Wang, Tian Tian, Haibo Tang, Ren Luo, Donghao Ye, Ruiming Zhang, Felix Kwofie, Yi Cheng, Haolin Tang
Summary: This study proposes a facile approach for obtaining hierarchically porous cobalt-nitrogen codoped carbon for reversible oxygen reduction and evolution reactions. The catalyst exhibits outstanding bifunctional activity, high power density, and long-term durability, making it highly promising for rechargeable metal-air batteries. The research findings are of great significance for the development of low-cost oxygen electrocatalysts.
MATERIALS TODAY ENERGY
(2022)
Article
Chemistry, Inorganic & Nuclear
Atharva Yeshwant Kulkarni, Saili Vikram Lokhande, Afsar Ali Siddiki, Rohit Singh Chauhan, Raymond J. J. Butcher
Summary: Reaction of [PdCl2(dppe)] with sodium salt of pyridyl selenolate yielded cis configured complex [Pd{2-SeC5H3(5-R)N}(2)(dppe)] (R = H, Me). Further reactions with [NiCl2(dppe)] resulted in trinuclear complex [Ni-3(mu-Se)(2)(dppe)(3)]Cl-2 and pentanuclear aggregates [Pd-5(mu(3)-Se)(4)(dppe)(4)][BPh4](2). Characterization of the complexes were conducted using various spectroscopic techniques. X-ray analysis confirmed the molecular structures of [Pd{2-SeC5H3(5-Me)N}(2)(dppe)] and [Pd-5(mu(3)-Se)(4)(dppe)(4)][BPh4](2).
JOURNAL OF CLUSTER SCIENCE
(2023)
Review
Physics, Condensed Matter
Boeri Lilia, Richard Hennig, Peter Hirschfeld, Gianni Profeta, Antonio Sanna, Eva Zurek, Warren E. Pickett, Maximilian Amsler, Ranga Dias, Mikhail Eremets, Christoph Heil, Russell J. Hemley, Hanyu Liu, Yanming Ma, Carlo Pierleoni, Aleksey N. Kolmogorov, Nikita Rybin, Dmitry Novoselov, Vladimir Anisimov, Artem R. Oganov, Chris J. Pickard, Tiange Bi, Ryotaro Arita, Ion Errea, Camilla Pellegrini, Ryan Requist, E. K. U. Gross, Elena Roxana Margine, Stephen R. Xie, Yundi Quan, Ajinkya Hire, Laura Fanfarillo, G. R. Stewart, J. J. Hamlin, Valentin Stanev, Renato S. Gonnelli, Erik Piatti, Davide Romanin, Dario Daghero, Roser Valenti
Summary: Designing materials with advanced functionalities, particularly ambient temperature superconductors, is a major focus of contemporary solid-state physics and chemistry. This article collects contributions from experts in the field to provide an overview of the current research status and roadmap for future theoretical and experimental challenges. Achieving ambient temperature superconductivity would not only open up exciting possibilities for fundamental research, but also have significant technological implications in areas such as energy conservation and climate change.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Jacob G. Lee, Chris J. Pickard, Bingqing Cheng
Summary: This study successfully simulated the high-pressure phase transition process of titanium dioxide at high temperatures by designing a machine learning potential based on an empirical model, and constructed a pressure-temperature phase diagram. The research results have important guiding significance for the synthesis and stabilization of high-pressure titanium dioxide phases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Zihan Zhang, Tian Cui, Michael J. Hutcheon, Alice M. Shipley, Hao Song, Mingyang Du, Vladimir Z. Kresin, Defang Duan, Chris J. Pickard, Yansun Yao
Summary: Hydrogen-based superconductors offer a way to achieve room-temperature superconductivity, but their immediate application is limited by the high pressures required. This study proposes a strategy for designing high-temperature superconductors at low pressures by alloying small-radius elements and hydrogen to form ternary H-based superconductors with alloy backbones.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Cong Liu, Junjie Wang, Xin Deng, Xiaomeng Wang, Chris J. Pickard, Ravit Helled, Zhongqing Wu, Hui-Tian Wang, Dingyu Xing, Jian Sun
Summary: The reactivity and state of helium and silica under high pressure are crucial for understanding the evolution and internal structure of giant planets. By using calculations and predictions, researchers have identified four stable phases of a helium-silica compound with seven/eight-coordinated silicon atoms under the interior conditions of outer planets in the solar system. This compound exhibits different states in different planets, providing evidence for building more sophisticated interior models of giant planets.
CHINESE PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Miriam Pena-Alvarez, Jack Binns, Miriam Marques, Mikhail A. Kuzovnikov, Philip Dalladay-Simpson, Chris J. Pickard, Graeme J. Ackland, Eugene Gregoryanz, Ross T. Howie
Summary: Through high pressure diamond anvil experiments, alkaline earth tetrahydrides were synthesized and their properties were investigated. The experimental results show that the larger the host cation, the longer the hydrogen bond.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Venkat Kapil, Christoph Schran, Andrea Zen, Ji Chen, Chris J. Pickard, Angelos Michaelides
Summary: Water confined in nanoscale cavities exhibits unique properties and presents promising applications in nanofluidics, electrolyte materials, and water desalination. However, challenges in experimentally characterizing nanoscale water and the high cost of simulations have hindered the molecular-level understanding necessary for controlling water behavior.
Article
Chemistry, Multidisciplinary
Hannes Preissler-Kurzhoefer, Andrei Kolesnikov, Marcus Lange, Jens Moellmer, Oliver Erhart, Merten Kobalz, Seungtaik Hwang, Christian Chmelik, Harald Krautscheid, Roger Glaeser
Summary: The rate of sorption of n-butane on a metal-organic framework was studied using sorption gravimetry, IR spectroscopy, and powder X-ray diffraction. The study revealed complex interactions of adsorption and structural transition, which depend on pressure step, temperature, particle size, and diffusion into newly opened pores. A kinetic model based on the linear driving force approach was used to independently study the rates of diffusion and structural transition.
Article
Nanoscience & Nanotechnology
Evgeny Krueger, Michael Seifert, Volker Gottschalch, Harald Krautscheid, Claudia S. Schnohr, Silvana Botti, Marius Grundmann, Chris Sturm
Summary: We studied the excitonic transition energy E-0 and spin-orbit split-off energy Delta(0) of gamma-AgxCu1-xI alloy thin films using reflectivity measurements at temperatures between 20 K and 290 K. The observed bowing behavior of the E-0 transition as a function of alloy composition is explained based on first-principles band structure calculations. The spin-orbit coupling increases with increasing Ag-content, and the temperature-dependent bandgap shift decreases with increasing Ag-content.
Article
Crystallography
Daniel Fuhrmann, Nick Hermann Bollfrass, Maik Icker, Harald Krautscheid
Summary: Three molecular sulfido complexes with a Cd-S-Sn structure were synthesized and characterized, among which 2 is the first cadmium tin sulfido complex soluble in common organic solvents. Analysis using Cd-113 and Sn-119 NMR spectroscopy revealed a slow rearrangement in solution, and spin coupling between the nuclei was used to identify the species in solution. The thermolysis of 2 resulted in solid products of CdS and SnS.
Article
Physics, Applied
Andreas Mueller, Sebastian Henn, Evgeny Krueger, Steffen Blaurock, Harald Krautscheid, Marius Grundmann, Chris Sturm
Summary: We report on the photoluminescence emission in copper iodide bulk single crystals induced by two- and three-photon absorption around 1.525eV. The non-linear optical processes were investigated through density-dependent, steady-state, and time-resolved photoluminescence spectroscopy. We observed that the photoluminescence intensity showed an almost parabolic behavior with the excitation power when the excitation energy corresponded to half of the bandgap energy. We also found a cubic contribution that increased with decreasing excitation energy. The ratio between the two- and three-photon absorption cross sections was determined to be approximately 10(-28) cm(2)s.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Wilfredo Hernandez, Fernando Carrasco, Abraham Vaisberg, Evgenia Spodine, Maik Icker, Harald Krautscheid, Lothar Beyer, Carmen Tamariz-Angeles, Percy Olivera-Gonzales
Summary: Ten new thiosemicarbazone derivatives were synthesized and characterized, and their antibacterial, antifungal, antitumor, and antioxidant activities were evaluated.
JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Yong Yan, Ning-Ning Zhang, Daniel Fuhrmann, Stefan Merker, Harald Krautscheid
Summary: Metal-organic frameworks with hydroxamate linkers are stable porous crystalline materials. In this study, a lanthanum MOF, La-ONDI, containing the hydroxamate ligand ONDI2-, is reported. La-ONDI shows high framework stability, good structural integrity, paramagnetic behavior, and electrical conductivity.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Multidisciplinary
Chris J. Pickard
Summary: Structure prediction, which relies on the computation of energy landscapes, has become a crucial task in modern atomistic sciences. First-principles density functional calculations are highly reliable but computationally intensive. Machine learning potentials, or data derived potentials, offer a promising approach to describe entire energy landscapes at first-principles quality. Ab initio random structure searching is a powerful method for structure prediction, and a scheme compatible with it is described for the rapid construction of data derived potentials.
Article
Materials Science, Multidisciplinary
Jack Whaley-Baldwin, Chris J. Pickard
Summary: Using ab initio random structure searching (AIRSS), we performed a computational structure search and studied the phase diagram of elemental sulfur up to 100 TPa. Six new phases were discovered, with a transition sequence of bcc-I41/acd-cI16-α-U-hcp-A15-bcc. The critical temperature of sulfur superconductivity abruptly drops from 12 K to 0.4 K upon transition to the I41/acd phase at 1.24 TPa, and above 5 TPa, the critical temperature is found to be zero up to at least 100 TPa. The suppression of superconductivity is related to the formation of a sequence of electride phases with reduced electron-phonon coupling and charge localization.
Article
Chemistry, Physical
Hui Xie, Tianxiao Liang, Tian Cui, Xiaolei Feng, Hao Song, Da Li, Fubo Tian, Simon A. T. Redfern, Chris J. Pickard, Defang Duan
Summary: K2SiH6 is a promising hydrogen storage material with high hydrogen density and appropriate dehydrogenation temperature. Other potential hydrogen storage materials have also been found, which require further investigation under high pressure.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
