Article
Electrochemistry
Qiu He, Zhaohuai Li, Wenshan Xiao, Chengyi Zhang, Yan Zhao
Summary: This study identified seven promising two-dimensional transition metal borides for use as anode materials in Li-/Mg-/Al-ion batteries, demonstrating their high dynamic stability, strong adsorption capability, and low volume change. These materials also showed high capacities, low voltages, and ultra-low migration energy barriers in different ion batteries.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Multidisciplinary
Nur Hazimah B. Z. Arfan, Malai Haniti S. A. Hamid, Nadeem S. Sheikh
Summary: This study investigates the substitution effects on the 8 pi electrocyclisation of conjugated octatetraene using computational methods. The results show that outward substitution is preferred over inward substitution in monosubstituted systems, while electron donating groups have an opposite effect in terms of secondary orbital interaction. In disubstituted systems, certain substitutions can accelerate or decelerate the reaction. Steric crowding plays a critical role in the electrocyclic ring closure involving vicinal substitution patterns.
Article
Energy & Fuels
Danny Mueller, Christian Knoll, Georg Gravogl, Christian Jordan, Elisabeth Eitenberger, Gernot Friedbacher, Werner Artner, Jan M. Welch, Andreas Werner, Michael Harasek, Ronald Miletich, Peter Weinberger
Summary: This study investigates the potential of transition metal salts reacting with ammonia to form ammonia-coordination compounds for thermochemical energy storage systems, identifying candidates with high energy storage densities and cycle stabilities, particularly stable sulphates and regulated stability for metal chlorides. The combination of CuSO4 and NH3 shows promise with high energy storage density and full reversibility without material degradation.
Article
Acoustics
K. Sakthipandi, P. Thamilmaran, M. Arunachalam, M. Srinidhi Raghavan
Summary: Project-based learning (PBL) offers learners practical application and develops problem-solving and critical thinking skills. This study describes a college-level project aimed at enhancing students' teamwork, project management, and presentation skills. The project utilizes acoustic waves in the ultrasound frequency range as a powerful nondestructive tool for material characterization, specifically examining phase transitions in pelletized materials using ultrasonic waves.
JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA
(2022)
Article
Chemistry, Physical
Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Nguyen Minh Tam, Son Tung Ngo, Ngo Tuan Cuong, Nguyen Van Dang, Thu Thi Phung, Nguyen Thanh Tung
Summary: By doping the Au-10(2+) cluster with 3d transition metal atoms, the study explores superatomic clusters as analogues of more complex molecules. It is found that Au9M2+ exhibits different structural evolution patterns and stable magnetic behavior.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Materials Science, Ceramics
Rahul Jayan, Aniruddh Vashisth, Md Mahbubul Islam
Summary: In this study, the structural, elastic, and electronic properties of various pristine and oxygen-functionalized double transition metal MXenes were investigated using first-principles-based density functional theory calculations. The results show that the oxygen-functionalized MXenes exhibit improved elastic and electronic properties. This study provides guidance for future investigations on the mechanical properties of double transition metal MXenes for their targeted applications in structural nanocomposites.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Organic
Xiaokun Zhang, Xiuqing Song, Jiwen Shi, Hong Yan, Nana Tian
Summary: The photocycloaddition of 1,4-dihydropyridines (1,4-DHPs) is a main approach for synthesizing structurally complex compounds, which serve as important intermediates for the preparation of cage compounds. This study aimed to investigate the effect of the structural characteristics on the chemoselectivity in [2 + 2]/[3 + 2] photocycloaddition of 1,4-DHPs. The research found that steric hindrance and chirality at specific positions in 1,4-DHPs play crucial roles in determining the chemoselectivity of the reaction.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Review
Spectroscopy
P. B. Armentrout
Summary: This review focuses on fragmentation studies of cationized amino acids and small peptides using guided ion beam tandem mass spectrometry (GIBMS). The results show that cationization generally leads to the dissociation of the intact biomolecule, with some exceptions. Proton cationization also leads to numerous dissociation channels. The importance of the deamidation of asparagine residues is explored through comparative studies of dipeptides. The thermochemistry of GIBMS is shown to correlate well with kinetic results from solution phase studies.
MASS SPECTROMETRY REVIEWS
(2023)
Article
Chemistry, Multidisciplinary
Eric Schreiber, Alex A. Fertig, William W. Brennessel, Ellen M. Matson
Summary: This study reveals a novel pathway for the formation of oxygen-atom vacancies on the surface of metal oxides through proton-coupled electron transfer. It provides new design criteria for predictive proton-coupled electron-transfer reactivity on nanoscopic metal oxide surfaces.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Bun Chan
Summary: The study compiled the expanded CUAGAU-2 set of group-11 cluster systems, proposed the cost-effective W1X-G0 method for accurate reaction energy calculations, evaluated the accuracy of different DFT methods, and downsized the dataset to facilitate rapid development of more accurate and robust functionals.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Thomas Weymuth, Markus Reiher
Summary: Every practical method to solve the Schrodinger equation for interacting many-particle systems introduces approximations and systematic errors. The traditional way of benchmarking data to assess error has uncertainties regarding the transferability to specific molecular systems. This study demonstrates the uncertainty of error estimates and advocates a rolling and system-focused approach for quantifying the uncertainty of quantum chemical results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Demao Chen, Jianwen Jiang, Jie-Ping Wan
Summary: This article reviews the recent advances in transition metal-free C-H trifluoromethylation reactions over the last five years (2017-2021) in different substrates. Both conventional heating chemistry and sustainable photocatalysis are included, covering the trifluoromethylation reactions of C(sp(3))-H bond, aromatic C(sp(2))-H bond, and non-aromatic C(sp(2))-H bond.
CHINESE JOURNAL OF CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
P. Aghdasi, Sh Yousefi, R. Ansari, M. Bagheri Tagani
Summary: This study investigates the elastic and plastic properties of pristine and transition metal doped silicene nanosheets using DFT calculations. The doping atoms lead to a reduction in Young's and bulk moduli of the structures, and the nanosheets exhibit isotropic behavior. The findings show that the electronic configuration and electronegativity difference between the transition metal atom and silicon atom play a crucial role in controlling the structural and mechanical properties of the nanosheet.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Environmental Studies
Olaf Kuehne, Debi Parush, Deborah Shmueli, Corinna Jenal
Summary: Energy transition plays a crucial role in mitigating global warming, but it often encounters resistance from residents living near energy infrastructure. This resistance stems from complex factors such as emotional ties and stereotypical perceptions of the landscape. This study utilizes a neopragmatic approach, combining conflict theory and the framing approach, to develop an analytical framework for understanding and addressing these conflicts at both the individual and societal levels.
Article
Environmental Sciences
Seyedeh Elaheh Mousavi, Habibollah Younesi, Nader Bahramifar, Pramila Tamunaidu, Hassan Karimi-Maleh
Summary: In this study, magnetic iron particles based on metal-organic frameworks (MOFs) were synthesized as photocatalysts for textile dye wastewater treatment. A novel two-step dry method was used to synthesize Fe-MOFs derived magnetic carbon nanocomposite and alpha-Fe2O3@C@SiO2/TiO2. The as-synthesized nanocomposite materials showed enhanced photocatalytic activity and degradation efficiency for Reactive yellow 145 (RY145) dye. The study also provided insights into the structural characterization and reaction kinetics of the photocatalytic process.