Article
Chemistry, Multidisciplinary
Farnaz Yashmin, Rohan Sharma, Lakhya J. Mazumder, Pankaz K. Sharma
Summary: The structure and stability of noble gas-bound [NHC-M]+ complexes were investigated using quantum chemical calculations. Dissociation energies, enthalpy, and free energy changes were computed to understand the stability of these complexes. The nature of interactions between metal and noble gas atoms was studied through electron density-based descriptors. Detailed electronic structure study revealed the formation of dative bonds through electron donation from noble gas atoms to the metal center.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Kumaranchira Ramankutty Krishnadas, Ani Baghdasaryan, Rania Kazan, Ewa Banach, Jeremie Teyssier, Valentin Paul Nicu, Thomas Buergi
Summary: In this study, distinct Raman spectroscopic signatures of the metal core of atomically precise, ligand-protected noble metal nanoclusters are reported using model systems Au-38(PET)(24) and Au38-xAgx(PET)(24). The low-frequency Raman spectra are shown to be a characteristic fingerprint of atomically precise clusters, while the vibrations associated with the outer metal-ligand staple motifs do not shift significantly with increasing Ag content. DFT calculations reveal weak Raman bands at higher frequencies related to the rattling of two central gold atoms of the bi-icosahedral Au-23 core.
Article
Chemistry, Physical
Kunqi Gao, Rui Zhao, Li Sheng
Summary: This study predicted a noble gas compound with a triple bond between xenon and transition metal osmium using quantum-chemical calculations, and analyzed properties such as bond length, bond composition, and dissociation energy barrier.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Optics
Vladislav V. Serov, Joshua Cesca, Anatoli S. Kheifets
Summary: In this study, we systematically theoretically investigate strong field tunneling ionization of noble-gas atoms from He to Kr using elliptically polarized laser pulses in the attoclock setup. Our results suggest that the attoclock offset angle is entirely attributed to the Coulomb field of the ion remainder.
Article
Chemistry, Physical
Xin Wang, Jia Ding, Wanqing Song, Xinyi Yang, Tao Zhang, Zechuan Huang, Haozhi Wang, Xiaopeng Han, Wenbin Hu
Summary: In this study, cation vacancy structures in Ti3C2Tx MXenes were controllably tuned through a facile HF etching method, resulting in vacancy-free (Ti3C2Tx-V-0), single Ti atom vacancy (Ti3C2Tx-V-S), or Ti vacancy cluster (Ti3C2Tx-V-C) engineered MXenes. Ruthenium atomic clusters successfully anchored on all MXene substrates, and the Ti3C2Tx-V-C modulated Ru clusters (Ru@Ti3C2Tx-V-C) exhibited superior electrocatalytic performance in the alkaline hydrogen evolution reaction (HER) compared to other MXenes.
ADVANCED ENERGY MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Pengfei Cheng, Yinglin Wang, Chen Wang, Jian Ma, Luping Xu, Chao Lv, Yanfeng Sun
Summary: This study investigated the sensitization effects of different noble metals (Au, Ag, Pt, Pd) on In2O3 for improving ethanol sensing performance. Pd doping showed the best sensing performance, with the highest response and shortest response and recovery times. The gas sensing mechanism of noble metal-doped materials involves a synergistic effect of 'catalysis' and 'electronic and chemical sensitization' of noble metals, with the chemical state of the noble metal playing a significant role.
Article
Biochemistry & Molecular Biology
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: In this study, the structure, stability, and bonding situation of noble gas-silicon cations were investigated using theoretical calculations. The results show that the Ng-Si bonds are generally tight and have a partial covalent character. The degree of Ng-Si interaction in NgSiX(3)(+) is influenced by the polarizability of Ng and the Lewis acidity of SiX3+. Peculiar effects related to the small size of He were observed in HeSiX3+. The Ng-Si interaction in NgSiF(2)(2+) increases with the increased charge on Si, and the bond strength also increases in the inserted FNgSiF(2)(+) due to the cooperative effect of the adjacent F atom. On the other hand, the ligation of a second Ar atom to ArSiX3+ weakens the bond.
Article
Chemistry, Physical
Kevin Woehner, Toshiki Wulf, Nina Vankova, Thomas Heine
Summary: The study systematically investigates the binding of noble gas atoms to the [B12X11](-) clusters in mass spectrometers, revealing the strong stability and properties of resulting adducts. Among the noble gases, Xe shows the highest complexation energy when forming complexes with [B12X11](-).
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Eva Zunzunegui-Bru, Elisabeth Gruber, Teresa Lazaro, Massimiliano Bartolomei, Marta I. Hernandez, Jose Campos-Martinez, Tomas Gonzalez-Lezana, Stefan Bergmeister, Fabio Zappa, Paul Scheier, Ricardo Perez de Tudela, Javier Hernandez-Rojas, Jose Breton
Summary: In this study, we have observed the largest ordered structure of helium atoms surrounding a monatomic impurity using a newly developed technique. The investigation of HeNCa2+ clusters formed in helium nanodroplets shows magic numbers at N = 12, 32, 44, and 74, indicating the presence of well-ordered shells surrounding the calcium dication. These shells exhibit Mozartkugellike structures and consist of different shapes such as an icosahedron, dodecahedron, and icosidodecahedron.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Stefan Mebs, Jens Beckmann
Summary: This study demonstrates the capture and binding of noble gas atoms using a designed ligand system. The ligand system shows varying degrees of chemical interaction with different noble gas atoms, with stronger interactions observed in heavier atoms. Real-space bonding indicators provide insights into the size and shape of the atoms in the molecule.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Yeliz Gurdal
Summary: ZIFs exhibit promising potential for syngas mixture and noble gas separation applications. While literature exists on ZIFs for syngas separation, the performance of ZIFs for noble gas separation remains largely unknown.
JOURNAL OF POROUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Hudson A. Bicalho, Felix Saraci, Jose de J. Velazquez-Garcia, Hatem M. Titi, Ashlee J. Howarth
Summary: Y-CU-45, an analogue of Zr-MOF-808, has been successfully synthesized for the first time. Through testing various reaction conditions, it is found that two fluorinated modulators are required for a reproducible synthesis of high quality material. Y-CU-45 exhibits high crystallinity and surface area, shedding light on the potential of rare-earth cluster-based MOFs with open metal sites.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Ziqi Yan, Chen Tao, Yu Bai, Shupeng Liu
Summary: This study examined the adsorption behaviors of gas molecules on transition metals adsorbed carbon nitride nanosheets using density functional theory calculations. The results suggest that Pt-functionalized C3N nanosheets are favorable materials for gas sensing in the environment.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Rodrigo Baez-Grez, Alejandro Vasquez-Espinal, Osvaldo Yanez, Ricardo Pino-Rios
Summary: In this study, the thermodynamic and kinetic stability of compounds containing noble gases (Ngs) encapsulated within the cage-like structure of recently synthesized siladodecahedrane (Si20H20) and its halogenated derivatives were investigated. The results showed that these structures could be thermodynamically stable at low temperatures and exhibited high kinetic stability. Non-covalent interactions, with a slight charge donation from the noble gas to the cage, were found between Ngs and Si20X20 systems (X = H, F, Cl, Br and I). The repulsive interactions between the Ngs and the cage were lower for lighter Ngs, explaining their thermodynamic stability at low temperatures.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
Qi Yu
Summary: Single-atom catalysts (SACs), with high catalytic selectivity and tunable activity, have attracted significant attention in recent years. This study computationally screened non-noble metal SACs supported on MoS2, and found that Ni-1/MoS2 catalyst is the most stable among 3d-series SACs. The bonding properties between metal single atoms and MoS2 support, including Ni-S and Ni-Mo bonding, were systematically examined, which are critical for the electronic structure, stability, and catalytic properties of Ni-1/MoS2 catalyst. Furthermore, the high catalytic activity of Ni-1/MoS2 catalyst for CO2 reduction reaction (CO2RR) to methanol was investigated, providing theoretical insights for the design of efficient SACs on MoS2-based functional materials.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Physical
Ebrahim Nemati-Kande, Ali Maghari
Article
Optics
M. Vafaee, H. Ahmadi, A. Maghari
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2017)
Article
Biochemistry & Molecular Biology
Ghader Hosseinzadeh, Ali Maghari, S. Morteza F. Farnia, Ali A. Moosavi-Movahedi
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2018)
Article
Physics, Mathematical
Maryam Mansoori Kermani, Ali Maghari
JOURNAL OF MATHEMATICAL PHYSICS
(2017)
Article
Chemistry, Physical
Ehsan Faramarzi, Ali Maghari
JOURNAL OF MOLECULAR LIQUIDS
(2017)
Article
Chemistry, Multidisciplinary
Maryam Mansoori Kermani, Ali Maghari
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2017)
Article
Materials Science, Biomaterials
Ghader Hosseinzadeh, Ali Maghari, Seyed Morteza Famil Farniya, Amir Homayoun Keihan, Ali A. Moosavi-Movahedi
MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS
(2017)
Article
Chemistry, Multidisciplinary
Mitra Ashouri, Mohammad Hossein Karimi-Jafari, Ali Maghari
STRUCTURAL CHEMISTRY
(2017)
Article
Physics, Applied
A. Maghari, M. Mansoori Kermani
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2018)
Article
Chemistry, Physical
Mohammad Ebrahim Izadi, Ali Maghari, Weiwei Zhang, Adri C. T. van Duin
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Fatemehsadat Banijamali, Ali Maghari, Gisela Schutz, Michael Hirscher
Summary: Density Functional Theory calculations were used to study the interaction of hydrogen and deuterium with different adsorption sites on Cu-2(bmc)(4) and Zn-2(bmc)(4) cluster models. The results were consistent with experimental data, and thermal desorption spectroscopy revealed different adsorption sites for hydrogen isotopes.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Article
Chemistry, Physical
Sepideh Nikoo, Ali Maghari, Mehran Habibi-Rezaei, Ali Akbar Moosavi-Movahedi
Summary: The study showed that curcumin and its derivatives can preserve the structure of lysozyme and promote enzymatic activity by inhibiting the binding of lysine-97 to a specific site. The simulation results were well correlated with the experimental data.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Mohammad Ebrahim Izadi, Kristof M. Bal, Ali Maghari, Erik C. Neyts
Summary: The study investigated the chemical reaction mechanisms of C(P-3(J)) + C6H6 and C+(P-2) + C6H6 systems using the quantum mechanical molecular dynamics technique, revealing unusual reaction pathways and a richer chemistry in the latter system. The collision orientation was found to have a dominant effect on the reaction products in both systems, with the collision energy primarily affecting the charged system.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Maryam S. Motallebiour, Javad Karimi-Sabet, Ali Maghari
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Maryam Mansoori Kermani, Ali Maghari
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2017)