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Advancing Lithium–Oxygen Batteries: Pioneering Cathode Catalyst Innovation and Artificial Intelligence‐Driven Design Paradigms

Advanced Materials, EarlyView.
This review summarizes the principles and challenges of nonaqueous lithium‐oxygen batteries and recent advances in cathode catalysts, including carbon‐based materials, metals, oxides, sulfides, nitrides, carbides, and redox mediators. It highlights emerging design strategies and artificial intelligence‐driven approaches, emphasizing data‐assisted ...
Yuqing Yao, Chongyang Hao, Karol Viviana Mejia‐Centeno, Malik Dilshad Khan, Shang Wang, Longqiu Li, Yanhong Tian, Andreu Cabot, Qing Sun   +8 more
wiley   +1 more source

Calculating the dissociation chemistry and equation of state properties of materials

, 2015
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Gas-Phase Dissociation Chemistry of Deprotonated RGD

Journal of the American Society for Mass Spectrometry, 2020
We investigate the structure and dissociation pathways of the deprotonated amphoteric peptide arginylglycylasparic acid, [RGD-H]-. We model the pertinent gas-phase structures and fragmentation chemistry of the precursor anions and predominant sequence-informative bond cleavages (b2+H2O, c2, and z1 peaks) and compare these predictions to our tandem mass
Shanshan Guan, Jordan M. Rabus, Philippe Maître, Benjamin J. Bythell   +3 more
openaire   +2 more sources

Dissociation Chemistry of 3-Oxetanone in the Gas Phase

The Journal of Physical Chemistry A, 2017
3-Oxetanone is a strained cyclic molecule which plays an important role in synthetic chemistry. A few studies exist in the literature about the equilibrium properties of this molecule and the dissociation patterns of substituted 3-oxetanones. For the unsubstituted 3-oxetanone, formation of ketene (CH2CO) and formaldehyde (HCHO) was considered to be the
Sumitra Godara, Pooja Verma, Manikandan Paranjothy   +2 more
openaire   +2 more sources

INVESTIGATION OF THE DISSOCIATION CHEMISTRY OF NF2 COMPOUNDS

1963
Abstract : Thermal dissociation experiments using adiabatic compression as the means of heating were discontinued. A study of the adiabatic compression process in the TEI apparatus showed that because of the mechanical properties of the compressor and the high thermal conductivity of helium, a maximum temperature constant enough for kinetic and ...
P. L. Goodfriend, U. V. Henderson
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Theoretical investigation of the dissociation chemistry of formyl halides in the gas phase

Physical Chemistry Chemical Physics, 2020
Halogen substituted analogues of formaldehyde, HXCO (X = F, Cl, Br, and I), play a crucial role in the degradation of stratospheric ozone.
Anchal Gahlaut, Manikandan Paranjothy
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Chemistry Models for Air Dissociation

1996
The main problem of air dissociation description at high temperatures is the thermal non-equilibrium of reactant in strong shock waves. The concept of thermal non-equilibrium is peculiar to chemical reacting system without equilibrium between vibrational and translational degrees of freedom for reacting molecules. In order to elaborate and frame models
S. A. Losev, E. A. Kovach, V. N. Makarov, M. Ju. Pogosbekjan, A. L. Sergievskaya   +4 more
openaire   +1 more source

Dissociation of the Ethyl Radical: An Exercise in Computational Chemistry

Journal of Chemical Education, 2014
A set of exercises for use in a typical physical chemistry laboratory course are described, modeling the unimolecular dissociation of the ethyl radical to form ethylene and atomic hydrogen. Students analyze the computational results both qualitatively and quantitatively.
Nahal Nassabeh, Mark Tran, Patrick E. Fleming   +2 more
openaire   +1 more source

Intriguing roles of reactive intermediates in dissociation chemistry of N-phenylcinnamides

Organic & Biomolecular Chemistry, 2012
In mass spectrometry of protonated N-phenylcinnamides, the carbonyl oxygen is the thermodynamically most favorable protonation site and the added proton is initially localized on it. Upon collisional activation, the proton transfers from the carbonyl oxygen to the dissociative protonation site at the amide nitrogen atom or the α-carbon atom, leading to
Cheng, Guo, Kezhi, Jiang, Lei, Yue, Ziming, Xia, Xiaoxia, Wang, Yuanjiang, Pan   +5 more
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Protonated α-N-Acetyl Galactose Glycopeptide Dissociation Chemistry

Journal of the American Society for Mass Spectrometry, 2022
We recently provided mass spectrometric, H/D labeling, and computational evidence of pyranose to furanose N-acetylated ion isomerization reactions that occurred prior to glycosidic bond cleavage in both O- and N-linked glycosylated amino acid model systems (Guan et al. Phys. Chem. Chem. Phys., 2021, 23, 23256-23266).
Jordan M. Rabus, Shanshan Guan, Lauren M. Schultz, Maha T. Abutokaikah, Philippe Maître, Benjamin J. Bythell   +5 more
openaire   +2 more sources