Results 51 to 60 of about 10,051 (282)

Reductive Activation of White Phosphorus to [P4]2–, [P2]2–, and a Formal P2– Radical by Rare‐Earth Dinitrogen Complexes

Angewandte Chemie, EarlyView.
Masked divalent yttrium and gadolinium dinitrogen complexes mediate the fragmentation of white phosphorus, converting P4 into discrete dimetallic complexes of [P4]2– and [P2]2– ligands, and an unprecedented monatomic P2– radical ligand. Structural, spectroscopic, magnetic, and DFT studies reveal insight into the bonding between these unusual Pn units ...
Arpan Mondal, Richard A. Layfield
wiley   +2 more sources

Theory of hydrogen in liquid and solid metals [PDF]

, 1976
A method for calculating the interatomic forces between isolated hydrogens and their host metal atoms is outlined. The method uses a semiempirical, molecular-orbital approach for a suitable cluster of atoms, with the empirical parameters fitted to ...
Mainwood, A, Stoneham, AM
core  

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Bond Length as a Unified Descriptor for Stable Iodine Battery

Angewandte Chemie, EarlyView.
Charge transfer induced by the interactions between iodine and ligands leads to the elongation of the I–I bond. This resulting bond length correlates directly with coordination strength, serving as a unified descriptor for the rational design of both cathode hosts and electrolyte components.
Mengzi Geng, Yanyan Wang, Fanbin Zeng, Yao Liu, Haijin Ni, Bolong Hong, Wei Xia, Songbai Han, Yusheng Zhao, Biao Zhang   +9 more
wiley   +2 more sources

Realizing unconventional quantum magnetism with symmetric top molecules

New Journal of Physics, 2015
We demonstrate that ultracold symmetric top molecules loaded into an optical lattice can realize highly tunable and unconventional models of quantum magnetism, such as an XYZ Heisenberg spin model.
M L Wall, K Maeda, Lincoln D Carr
doaj   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Site structure sensitivity differences for dissociation of diatomic molecules [PDF]

, 2010
A review on the analysis based on our recent theoretical results on the site specific activation of CO, N2 and NO on corrugated Ru surface is presented.
Shetty, SG Sharankumar, Sharan Shetty, Santen, van, R.A., Rutger A. van Santen, Shetty, S.G., Santen, RA Rutger van   +5 more
core   +1 more source

Microblasting Wound Dressings Mechanically Disrupt Polymicrobial Biofilms to Enhance Healing in Treatment‐Resistant Wounds

Advanced Science, EarlyView.
Treatment‐resistant wounds caused by polymicrobial biofilms are refractory to conventional therapies due to the dense extracellular matrices. We developed μBLAST, a microblasting wound dressing that combines MnO2‐doped biosilica and a H2O2‐releasing mesh to generate localized oxygen microbubbles that mechanically disrupt biofilms.
Yujin Ahn, Joo Hun Lee, Christian Hurd, Jiye Lee, Junggeon Park, Adam A. Markowicz, Zheyuan Zhang, Joanne Hwang, Guillermo L. Monroy, Simon A. Rogers, Woonggyu Jung, Stephen A. Boppart, Hyunjoon Kong   +12 more
wiley   +1 more source

Coherent atomic orbital polarization probes the geometric phase in photodissociation of polyatomic molecules

Natural Sciences, 2022
Quantum interference between multiple pathways in molecular photodissociation often results in angular momentum polarization of atomic products and this can give deep insight into fundamental physical processes.
Chaya Weeraratna, Arthur G. Suits, Oleg S. Vasyutinskii   +2 more
doaj   +1 more source

Electronic spectroscopy of iridium containing diatomic molecules [PDF]

, 2012
This thesis reports the study of molecular and electronic structure of iridium containing diatomic molecules using the technique of laser ablation/reaction with free jet expansion and laser induced fluorescence (LIF) spectroscopy. The iridium containing
彭漢鋒., Pang, Hon-fung.
core   +1 more source