Article
Chemistry, Multidisciplinary
Katerina P. Hilleke, Eva Zurek
Summary: The study explains the structure and stability of metal hydride phases using Density Functional Theory-Chemical Pressure (DFT-CP) method, revealing the reasons why certain elements adopt specific structure types and how internal pressure leads to the opening of H-24 polyhedra. The stability of phases is enhanced by filling the shared hydrogen network with additional atoms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Albert Th Thorhallsson, Ragnar Bjornsson
Summary: This study explores the energy surface of the E-2 state of FeMoco and identifies two possible contender models: one containing a bridging hydride and an open sulfide-bridge (hydride model), and the other featuring a protonated belt-sulfide and a reduced cofactor without a hydride (non-hydride model).
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Alexander Mutschke, Guy M. Bernard, Marko Bertmer, Antti J. Karttunen, Clemens Ritter, Vladimir K. Michaelis, Nathalie Kunkel
Summary: A novel mixed-anionic compound, the sulfate hydride Na3SO4H, was successfully synthesized by precise reaction control to prevent the reduction of sulfate to sulfide. X-ray and neutron diffraction studies revealed its crystalline structure and properties.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Lia Sotorrios, Fedor M. Miloserdov, Anne-Frederique Pecharman, John P. Lowe, Stuart A. Macgregor, Mary F. Mahon, Michael K. Whittlesey
Summary: The syntheses, reactivity, and electronic structure analyses of [Ru(PPh3)(2)(ZnMe)(4)H-2] and [Ru(PPh3)(2)(ZnPh)(4)H-2] are reported. [Ru(PPh3)(2)(ZnMe)(4)H-2] exhibits an 8-coordinate Ru center with axial phosphines and a symmetrical (2 : 2) arrangement of ZnMe ligands in the equatorial plane. The ZnMe ligands in [Ru(PPh3)(2)(ZnMe)(4)H-2] undergo facile, sequential exchange with ZnPh2 to give [Ru(PPh3)(2)(ZnPh)(4)H-2], which shows a 3 : 1 arrangement of ZnPh ligands. Mechanisms for ZnMe/ZnPh exchange and isomerization are proposed using DFT calculations, and the relationships of these {Ru(ZnR)(4)H-2} species to isoelectronic Group 8 transition metal polyhydrides and related Schlenk equilibria in the Negishi reaction are discussed.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Gerard Audran, Jean-Patrick Joly, Sylvain R. A. Marque, Didier Siri, Maurice Santelli
Summary: The passage describes the process of determining the thermodynamic properties and diamagnetism data of n-alkanes using quantum-chemical computations, and provides corresponding values.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Takahiro Ozawa, Hiroshi Nakanishi, Koichi Kato, Ryota Shimizu, Taro Hitosugi, Katsuyuki Fukutani
Summary: In this study, we elucidate the hopping mechanism of hydrogen at intermediate temperature using a combination of experimental data and theoretical calculations. We find that the transition from thermal hopping to quantum tunneling is attributed to resonant tunneling, which is achieved through the resonant tunneling of discrete vibrational states between the edge octahedral site and the tetrahedral site. We also demonstrate that the tunneling rate can be tuned by energy level matching.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2024)
Article
Chemistry, Physical
Michael Fischer
Summary: This study used electronic structure calculations to investigate the adsorption of carbamazepine (CBZ) in eleven all-silica zeolites. It was found that zeolites with one-dimensional channels formed by twelve-membered rings exhibited the highest affinity towards CBZ. The fit of CBZ into the zeolite pores, maximizing dispersion interactions, was identified as the dominant factor determining the interaction strength. The calculations also contributed to the understanding of the atomic-level interaction between functional organic molecules and all-silica zeolites.
Article
Chemistry, Physical
Fuen Zhang, Baifeng Luan, Xiaoling Yang, Weijiu Huang, Adrien Chapuis
Summary: This study investigated the interface structures and adhesion behavior between Cr coating and Zr cladding tube substrate, revealing two orientation relationships and a 50 nm thick diffusion layer. The strong atomic bonding strength at the Cr/Zr interface was attributed to the joint influence of covalent and ionic bonds.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Maximilian Muhr, Hao Liang, Lars Allmendinger, Raphael Buehler, Fabrizio E. Napoli, Dardan Ukaj, Mirza Cokoja, Christian Jandl, Samia Kahlal, Jean-Yves Saillard, Christian Gemel, Roland A. Fischer
Summary: The bimetallic Ni3Ga7-cluster can react with dihydrogen to form a series of hydride clusters 2. The mixture of di-, tetra-, and hexahydride species were identified in cluster 2 using NMR spectroscopy and DFT calculations. The cooperation of both metals is crucial for the high hydrogen uptake and catalytic activity of cluster 2.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Preeti Prajapati, Jaya Pandey, Poonam Tandon, Kirti Sinha, Manishkumar R. Shimpi
Summary: In this study, cocrystals of ezetimibe with L-proline were investigated to improve the physicochemical properties of ezetimibe. The cocrystal formed a zwitterionic structure with strong hydrogen bonding, leading to enhanced pharmacological properties.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Basil Raju Karimadom, Shalaka Varshney, Tomer Zidki, Dan Meyerstein, Haya Kornweitz
Summary: The catalytic hydrolysis of BH4- on Au(111) surface was studied using DFT and compared to Ag(111) surface. The results show significant differences in the reaction mechanisms between the two surfaces, with only three of the four hydrogen atoms from BH4- transferred to the Au surface. The presence of surface H atoms enhances the generation of H-2.
Article
Chemistry, Physical
Kamal Choudhary, Kevin Garrity
Summary: We developed a multi-step workflow to discover conventional superconductors and established a large database. We identified 105 candidate materials with stability using advanced computational methods and analyzed trends in the dataset and individual materials. Furthermore, deep learning models can predict superconductor properties faster, and performance can be improved by predicting an intermediate quantity.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Biochemistry & Molecular Biology
Lucas Soares Frota, Daniela Ribeiro Alves, Marcia Machado Marinho, Leonardo Paes da Silva, Francisco Wagner de Queiroz Almeida Neto, Emmanuel Silva Marinho, Selene Maia de Morais
Summary: This study aims to investigate the antioxidant and anticholinesterase effects of amentoflavone isolated from the leaves of Ouratea fieldingiana. The results demonstrate that amentoflavone exhibits strong antioxidant capacity and inhibitory activity against acetylcholinesterase, indicating its potential for the treatment of Alzheimer's disease.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Yu Cao, Ekaterina Toshcheva, Walid Almaksoud, Rafia Ahmad, Tatsuya Tsumori, Rohit Rai, Ya Tang, Luigi Cavallo, Hiroshi Kageyama, Yoji Kobayashi
Summary: In this study, we demonstrate the robust ammonia synthesis activity of the nitride hydride compound Ca3CrN3H, which activates dinitrogen through active sites where calcium provides the primary coordination environment. DFT calculations indicate that an associative mechanism is favored, unlike the dissociative mechanism found in traditional Ru or Fe catalysts. This work showcases the potential of alkaline earth metal hydride catalysts and other related 1D hydride/electrides for ammonia synthesis.
Article
Chemistry, Multidisciplinary
Hiroki Hayashi, Satoshi Maeda, Tsuyoshi Mita
Summary: This article introduces the application of quantum chemical calculations in the development of synthetic methodologies. It can be used to analyze the reaction mechanisms of developed reactions and predict unknown reactions. The use of computational methods allows researchers to explore unknown reactions, catalysts, and synthetic routes more effectively before conducting time-consuming and costly experimental investigations.
Article
Biochemical Research Methods
Yulia Alexandrovskaya, Kirill Sadovnikov, Andrey Sharov, Anna Sherstneva, Evgeniy Evtushenko, Alexander Omelchenko, Mariya Obrezkova, Valery Tuchin, Valery Lunin, Emil Sobol
JOURNAL OF BIOPHOTONICS
(2018)
Article
Chemistry, Multidisciplinary
T. M. Serikov, N. Kh. Ibrayev, N. Nuraje, S. V. Savilov, V. V. Lunin
RUSSIAN CHEMICAL BULLETIN
(2017)
Article
Chemistry, Multidisciplinary
N. E. Strokova, A. S. Ivanov, S. V. Savilov, M. M. Kasyanov, A. V. Desyatov, V. V. Lunin
RUSSIAN CHEMICAL BULLETIN
(2017)
Article
Chemistry, Physical
A. O. Turakulova, A. N. Kharlanov, A. V. Levanov, V. V. Lunin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Chemistry, Physical
A. V. Levanov, O. Ya Isaikina, R. B. Gasanova, V. V. Lunin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Biotechnology & Applied Microbiology
V. I. Bogdan, Ya. E. Sergeeva, V. V. Lunin, I. V. Perminova, A. I. Konstantinov, G. E. Zinchenko, K. V. Bogdan
APPLIED BIOCHEMISTRY AND MICROBIOLOGY
(2018)
Article
Chemistry, Physical
Sergei A. Chernyak, Angelina M. Podgornova, Ekaterina A. Arkhipova, Roman O. Novotortsev, Tolganay B. Egorova, Anton S. Ivanov, Konstantin I. Maslakov, Serguei V. Savilov, Valery V. Lunin
APPLIED SURFACE SCIENCE
(2018)
Article
Thermodynamics
E. V. Suslova, S. A. Chernyak, S. V. Savilov, N. E. Strokova, V. V. Lunin
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2018)
Article
Chemistry, Multidisciplinary
Yurii N. Zhitnev, Boris S. Lunin, Evgeniya A. Tveritinova, Valery V. Lunin
MENDELEEV COMMUNICATIONS
(2018)
Article
Chemistry, Physical
N. Yu. Ignat'eva, O. L. Zakharkina, A. R. Dadasheva, A. R. Sadekova, V. N. Bagratashvili, V. V. Lunin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
A. N. Kalenchuk, A. E. Koklin, V. I. Bogdan, V. V. Lunin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
A. N. Kharlanov, A. O. Turakulova, A. V. Levanov, V. V. Lunin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
A. Naumkin, T. Ivanova, A. Sidorov, K. Maslakov, M. Kiskin, S. Savilov, V. Lunin, V. Novotortsev, I. Eremenko
SURFACE AND INTERFACE ANALYSIS
(2018)
Article
Chemistry, Physical
Ekaterina A. Arkhipova, Anton S. Ivanov, Natalia E. Strokova, Sergei A. Chernyak, Alexey V. Shumyantsev, Konstantin I. Maslakov, Serguei V. Savilov, Valery V. Lunin
Article
Chemistry, Multidisciplinary
Liang Xue, Serguei V. Savilov, Valery V. Lunin, Hui Xia
ADVANCED FUNCTIONAL MATERIALS
(2018)