Article
Chemistry, Physical
Ryota Gemma, Yanshan Lu, Sascha Seils, Torben Boll, Kohta Asano
Summary: Hydrogen- and deuterium-loaded Mg0.25Mn0.75 nanocomposites were prepared by a ball-milling process. The APT analysis showed the formation of non-uniform and interconnected Mg-rich domains in the composites, likely induced by cold-rolling effects.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Hikaru Matsumoto, Yu Hoshino, Tomohiro Iwai, Masaya Sawamura, Yoshiko Miura
Summary: This study presents a simple and direct strategy to stabilize mono-P-ligated Pd complex by modulating the electronic properties of the aryl pendant groups in the polymer platform via Pd-arene interactions. The polystyrene-phosphine hybrid demonstrated high catalytic durability for the cross-coupling of chloroarenes under continuous-flow conditions, as confirmed by NMR, TEM, and comparative catalytic studies.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Igor L. C. Lima, M. Milosevic, F. M. Peeters, Andrey Chaves
Summary: This study theoretically investigates the properties of interface-bound excitons in two-dimensional materials and demonstrates how their binding energy and electron-hole overlap can be controlled by the interface width and dielectric environment.
Article
Environmental Sciences
Pourya Shahpoury, Zheng Wei Zhang, Alexander Filippi, Stefanie Hildmann, Steven Lelieveld, Boris Mashtakov, Bhargav R. Patel, Alison Traub, Dana Umbrio, Marco Wietzoreck, Jake Wilson, Thomas Berkemeier, Valbona Celo, Ewa Dabek-Zlotorzynska, Greg Evans, Tom Harner, Kagan Kerman, Gerhard Lammel, Meissam Noroozifar, Ulrich Poeschl, Haijie Tong
Summary: Oxidative potential (OP) is an important factor in the health effects of airborne particulate matter (PM). This study compared 11 OP indicators using standard reference material of urban PM. The indicators showed first-order kinetics at low PM concentration, but non-linear kinetics at higher concentrations. They demonstrated linear dose-response relationships at certain PM concentrations, but varied in their sensitivities to PM.
ATMOSPHERIC POLLUTION RESEARCH
(2022)
Article
Nanoscience & Nanotechnology
Juan Li, Ji-Lai Gong, Si-Yuan Fang, Wei-Cheng Cao, Si-Qun Tang, Meng Qin, Yu-Wen Wang, Huai-Yang Zhou, Mei Long
Summary: Dye/salt separation in textile wastewater is an important issue, and membrane filtration technology is an effective and environmentally friendly approach to address this problem. In this study, a thin-film composite membrane with a tannic acid (TA)-modified carboxylic multiwalled carbon nanotube (MWCNT) interlayer was prepared. The membrane showed high water permeability and improved rejection of dyes and salts. It also demonstrated excellent chemical stability and potential for applications in dye wastewater treatment and water recycling.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Kirill Y. Vinogradov, Anzhela Bulanova, Roman Shafigulin, Elena O. Tokranova, Hong Zhu
Summary: The active centers of carbon catalysts doped with cobalt, nickel, copper, manganese, zinc, and chromium were modeled and the thermodynamics of the oxygen reduction reaction (ORR) on model catalysts were determined. The study revealed the spontaneous oxidation feature of chromium-containing material and found that graphene doped with cobalt showed the best catalytic properties.
Article
Chemistry, Physical
Junais Habeeb Mokkath
Summary: This article investigates the modulations in the optical features of COOH + NH3 capped tetrahedral-shape CdSe SQD in response to an external electric field using a combination of LCAO-rt-TDDFT technique and transition contribution maps. The study shows that the electric field causes a redistribution of the oscillator strengths, early onset of absorption, and ligand-derived trap states near the top of the valence band. These theoretical findings explain the origins of the electric field induced optical features of ligated SQDs.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Feifei Cao, Shuting Zheng, Jingjing Liang, Zhi Li, Bin Wei, Yiran Ding, Zhongchang Wang, Mengqi Zeng, Nan Xu, Lei Fu
Summary: High-quality ultrathin MoP single crystals were successfully grown on liquid metals via chemical vapor deposition (CVD), and the second harmonic generation (SHG) of 2D MoP was studied for the first time. This research provides a new approach to synthesize and explore other 2D TMPs for future applications.
SCIENCE CHINA-MATERIALS
(2021)
Article
Engineering, Environmental
Runxia Cai, Jian Dou, Emily Krzystowczyk, Anthony Richard, Fanxing Li
Summary: Chemical looping air separation (CLAS) is an efficient method for producing oxygen, and optimization through experimental validation has shown promising results, indicating high competitiveness and efficiency compared to conventional methods.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Michal Malcek, Kristina Cermakova, Peter Rapta, Marian Gall, Lukas Bucinsky
Summary: The reliance of the human population on depleting fossil fuels has led to a search for sustainable alternatives, with hydrogen being one of the most promising candidates. This study investigates the hydrogen storage capacity of Cr-, Mn-, and Fe-doped circumcoronenes in the presence of N and B co-dopants using DFT calculations. The results show that the presence of N co-dopants significantly enhances the affinity of the systems for H2 binding, leading to improved H2 storage properties. Additionally, the H2 adsorption performance of Mn-3N-doped circumcoronenes can be controlled by oxidation and reduction, suggesting the potential for external electric potential applications in Mn-doped hydrogen storage devices. The energetically preferred form appears to be the metal-doped circumcoronene cation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Multidisciplinary Sciences
Jordyn Hales, Utkarsh Bajpai, Tongtong Liu, Denitsa R. Baykusheva, Mingda Li, Matteo Mitrano, Yao Wang
Summary: Characterizing and controlling entanglement in quantum materials is crucial for the development of next-generation quantum technologies. In this study, the authors propose a systematic approach to quantify the time-dependent quantum Fisher information and entanglement depth of transient states of quantum materials using time-resolved resonant inelastic x-ray scattering. This work sets the stage for experimentally witnessing and controlling entanglement in light-driven quantum materials via ultrafast spectroscopic measurements.
NATURE COMMUNICATIONS
(2023)
Review
Biochemistry & Molecular Biology
Kateryna Kostenkova, Gonzalo Scalese, Dinorah Gambino, Debbie C. Crans
Summary: Transition metal ions play crucial roles in chemical biology by forming multiple species that influence interactions with enzymes and other biomolecules.
CURRENT OPINION IN CHEMICAL BIOLOGY
(2022)
Article
Environmental Sciences
M. Sharofova, S. Abdullaev, V Maslov, Sh Sagdieva, E. Shikh, M. Mirshahi
Summary: The study found that medicinal plants in various regions of the Republic of Tajikistan contain transition metal particles, indicating their ability to adsorb and accumulate harmful chemical elements, thus contributing to air pollution.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2021)
Article
Multidisciplinary Sciences
Niloufar Nilforoushan, Michele Casula, Adriano Amaricci, Marco Caputo, Jonathan Caillaux, Lama Khalil, Evangelos Papalazarou, Pascal Simon, Luca Perfetti, Ivana Vobornik, Pranab Kumar Das, Jun Fujii, Alexei Barinov, David Santos-Cottin, Yannick Klein, Michele Fabrizio, Andrea Gauzzi, Marino Marsi
Summary: Through experiments and simulations, we found that doping with Co/Ni substitution can effectively tune the Dirac states in BaNiS2, forming Dirac lines that can be moved in k-space and reshaped in their form along the Gamma - M direction.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Engineering, Chemical
Hilal Daglar, Ilknur Erucar, Seda Keskin
Summary: The study demonstrated that many MOF membranes exceeded the upper bound established for polymer membranes in terms of permeability and selectivity, while MOF/polymer MMMs showed higher O-2 permeability and O-2/N-2 selectivity compared to MMMS composed of traditional fillers.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Chemistry, Physical
Konstantinos D. Vogiatzis, Giovanni Li Manni, Samuel J. Stoneburner, Dongxia Ma, Laura Gagliardi
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2015)
Article
Chemistry, Physical
Samuel J. Stoneburner, Jun Shen, Adeayo O. Ajala, Piotr Piecuch, Donald G. Truhlar, Laura Gagliardi
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Daniele Ongari, Davide Tiana, Samuel J. Stoneburner, Laura Gagliardi, Berend Smit
JOURNAL OF PHYSICAL CHEMISTRY C
(2017)
Article
Chemistry, Physical
Samuel J. Stoneburner, Vanessa Livermore, Meghan E. McGreal, Decai Yu, Konstantinos D. Vogiatzis, Randall Q. Snurr, Laura Gagliardi
JOURNAL OF PHYSICAL CHEMISTRY C
(2017)
Article
Chemistry, Physical
Samuel J. Stoneburner, Donald G. Truhlar, Laura Gagliardi
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Multidisciplinary
Kyuho Lee, William C. Isley, Allison L. Dzubak, Pragya Verma, Samuel J. Stoneburner, Li-Chiang Lin, Joshua D. Howe, Eric D. Bloch, Douglas A. Reed, Matthew R. Hudson, Craig M. Brown, Jeffrey R. Long, Jeffrey B. Neaton, Berend Smit, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2014)
Article
Chemistry, Physical
Davide Presti, Samuel J. Stoneburner, Donald G. Truhlar, Laura Gagliardi
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Hakan Demir, Samuel J. Stoneburner, WooSeok Jeong, Debmalya Ray, Xuan Zhang, Omar K. Farha, Christopher J. Cramer, J. Ilja Siepmann, Laura Gagliardi
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Samuel Stoneburner, Dong H. Son
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)