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	Computationally revisiting pH- and ligand-dependence of Fenton reaction selectivity and activity in aqueous solution 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2025 作者: Liu, Ying; Hu, Peijun; Wang, Haifeng Adobe PDF(2463Kb) \| 收藏 \| 浏览/下载：11/0 \| 提交时间：2025/06/17 Binding sites Degradation Deprotonation Free radical reactions Oxidation Reaction intermediates Reaction kinetics Atomic levels Bond cleavages Catalyse Fe complexes Fe-based Fenton reactions PH-dependent Reaction activity Reaction selectivity Reactive oxidative species
	Atomic insights into the ion-conducting channels of poly(arylene piperidinium) anion exchange membranes 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2025, 卷号: 27, 期号: 9, 页码: 4634-4642 作者: Pu, Weiwen; Sun, Zhaoru Adobe PDF(1819Kb) \| 收藏 \| 浏览/下载：74/2 \| 提交时间：2025/02/24 Conducting polymers Electrolytic reduction Ion exchange membranes Nafion membranes Water content Anion exchange Conducting channels Energy devices Enhanced conductivity Exchange membranes Green energy Ion-conducting Piperidinium Poly(arylene) Polyarylenes
	Insight into photocatalytic CO₂ reduction on TiO₂-supported Cu nanorods: a DFT study on the reaction mechanism and selectivity 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2025, 卷号: 27, 期号: 5, 页码: 2536-2544 作者: Liu, Ying; Zhang, Jinyang; Jin, Jiamin; Liu, Huihui; Ren, Guanhua Adobe PDF(2118Kb) \| 收藏 \| 浏览/下载：63/2 \| 提交时间：2025/02/12
	Identification of novel tau positron emission tomography tracers for chronic traumatic encephalopathy by comprehensive in silico screening and molecular dynamics simulation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2025, 卷号: 27, 期号: 2, 页码: 754-767 作者: Qi, Bote; Guan, Lulu; Tan, Jingwang; Li, Gengchen; Sun, Yunxiang Adobe PDF(3086Kb) \| 收藏 \| 浏览/下载：111/1 \| 提交时间：2024/12/27 Binding energy Computerized tomography Germanium compounds Neurodegenerative diseases Neurophysiology Photons Positron emission tomography Positrons Binding affinities Dynamics simulation Emission tomography Hydrogen bonding interactions Hydrophobics In-silico screening Mild traumatic brain injuries Neurodegenerative Positron emission Protofibrils
	Time-resolved photoelectron diffraction imaging of methanol photodissociation involving molecular hydrogen ejection 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 38, 页码: 25118-25130 作者: Yoshikawa, Kazuki; Kanno, Manabu; Xue, Hao; Kishimoto, Naoki; Goto, Soki Adobe PDF(2792Kb) \| 收藏 \| 浏览/下载：266/2 \| 提交时间：2024/09/30 Angular distribution Photodissociation Photoelectrons Time-resolved spectroscopy Atomic hydrogen Diffraction imaging Hydrogen atoms Hydrogen molecule Hydrogen motion Molecular hydrogen Neutral hydrogen Photoelectron diffraction Time-resolved Ultra-fast
	Unravelling the mechanism of temperature modulated exciton binding energy for MAPbBr₃ perovskites 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 35, 页码: 22982-22989 作者: Hu, Yanzhuo; Liu, Dong; Lu, Ying-Bo; Wang, Hao; Wu, Zhongchen Adobe PDF(1489Kb) \| 收藏 \| 浏览/下载：240/2 \| 提交时间：2024/09/02 Absorption spectra Blue shift Critical temperature Dielectric properties of solids Excitons Layered semiconductors Optical band gaps Optical depth Red Shift Absorption peaks Blue shift Exciton-binding energy Excitonic effect Halide perovskites Optical- Optoelectronic characteristics Property Strong absorptions Tetragonal phase
	Reactivity of surface oxygen vacancy sites and frustrated Lewis acid-base pairs of In₂O₃ catalysts in CO₂ hydrogenation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 23, 页码: 16449-16453 作者: Wei, Zhangqian; Li, Shenggang; Gao, Peng Adobe PDF(1368Kb) \| 收藏 \| 浏览/下载：268/0 \| 提交时间：2024/06/11 Carbon dioxide Catalyst activity Density functional theory Hydrogenation Oxygen Oxygen vacancies Base pairs CO formation Density-functional theory calculations Effect of oxygen Formation energies Hydrogenation activity Lewis acid-base Surface oxygen vacancies Vacancy sites ]+ catalyst
	Exploring the ultrafast and isomer-dependent photodissociation of iodothiophenes via site-selective ionization 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 16, 页码: 12725-12737 作者: Razmus, Weronika O.; Allum, Felix; Harries, James; Kumagai, Yoshiaki; Nagaya, Kiyonobu Adobe PDF(2055Kb) \| 收藏 \| 浏览/下载：370/64 \| 提交时间：2024/05/11 Atoms Binary alloys Charge transfer Computerized tomography Ground state Iodine Ionization Kinetic energy Kinetics Molecules Momentum Photodissociation Photolysis Plants (botany) Bond extension Bond fissions Dissociation process Iodine atoms Localised Photo-excitations Selective ionization Site selective Time-resolved Ultra-fast
	Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 15, 页码: 11980-11987 作者: Wang, Han; Su, Gregory M.; Barnett, Brandon R.; Drisdell, Walter S.; Long, Jeffrey R. Adobe PDF(806Kb) \| 收藏 \| 浏览/下载：214/4 \| 提交时间：2024/04/26 Binding energy Copper Decay (organic) Density functional theory Excited states Excitons X ray absorption Absorption onset Early-transition metals Energy High oxidation state Late transition metals Metalorganic frameworks (MOFs) Mixed-valence copper Spectra's Time dependent density functional theory calculations X-ray absorption spectrum
	Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 26, 期号: 5, 页码: 3974-3980 作者: Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong Adobe PDF(1331Kb) \| 收藏 \| 浏览/下载：472/1 \| 提交时间：2024/02/23 Molecular dynamics Nuclear magnetic resonance spectroscopy Single crystals Coordination Polymers Coordination-polymers Dielectric analysis Dynamics simulation Solid-state nuclear magnetic resonance spectroscopy Variable temperature X- ray diffractions

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