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样式: 排序: IF: - GO 导出 标记为已读
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Insights on adsorption of pyocyanin in montmorillonite using molecular dynamics simulation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Bidemi Fashina, Youjun Deng, Tahir Cagin, Randall Cygan
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Methane dimer rovibrational states and Raman transition moments Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus
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Investigation of the effects on proton relaxation times upon encapsulation in a water-soluble synthetic receptor Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Krishna N. Chaudhary, Kyra I. Brosnahan, Lucas J. Gibson-Elias, Jose L. Moreno, Briana L. Hickey, Richard J. Hooley, Bethany G. Caulkins
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Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH− ions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-15 Abhijit Gogoi, Erik C. Neyts, François M. Peeters
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Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-15 Hao Li, Rakesh Parida, Shaul Mukamel, Jin Yong Lee
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Crystallization kinetics of (S)-4′-(1-methylheptyloxycarbonyl)biphenyl-4-yl 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)but-1-oxy]-2-fluorobenzoate Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-15 Aleksandra Deptuch, Sebastian Lalik, Małgorzata Jasiurkowska-Delaporte, Magdalena Urbańska, Monika Marzec
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The strength of the OH-bend/OH-stretch Fermi resonance in small water clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-15 Nils O. B. Lüttschwager
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Strain-induced topological phase transition in ferromagnetic Janus monolayer MnSbBiS2Te2 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-14 Romakanta Bhattarai, Peter Minch, Yunfan Liang, Shengbai Zhang, Trevor David Rhone
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Application of the symmetric Poisson–Boltzmann theory to a model colloidal mixture Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-14 Miguel Molero, Christopher W. Outhwaite, Lutful Bari Bhuiyan
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Stereoelectronic interactions are too weak to explain the molecular conformation in solid state of cis-2-tert-butyl-5-(tert-butylsulfonyl)-1,3-dioxane Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-14 Fátima M. Soto-Suárez, Tania Rojo-Portillo, Eduardo H. Huerta, Alejandro Aguilera-Cruz, Alberto Tapia-Bárcenas, David Atahualpa Contreras-Cruz, Rubén A. Toscano, Beatriz Quiróz-García, Aaron Rojas-Aguilar, Fernando Cortés-Guzmán, John Bacsa, Karla Ramírez-Gualito, José Enrique Barquera-Lozada, Gabriel Cuevas
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Effect of impurities on radical formation in gibbsite radiolysis Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-13 Hanna Hlushko, Alejandro Ramos-Ballesteros, Ping Chen, Xin Zhang, Kevin M. Rosso, Carolyn I. Pearce, Jay A. LaVerne
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Non-destructive 3D exploration of silicate glass corrosion: a combined multiscale approach from the macro to the nanoscale Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-12 Giulia Franceschin, Roberta Zanini, Gianluca Iori, Elena Longo, Giorgio Divitini, Giuliana Tromba, Arianna Traviglia
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Electronic structures and quantum capacitance of twisted bilayer graphene with defects based on three-band tight-binding model Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-12 Baojuan Xin, Kaixin Zou, Dayong Liu, Boyan Li, Hong Dong, Yahui Cheng, Hui Liu, Liang-Jian Zou, Feng Luo, Feng Lu, Wei-Hua Wang
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Interband electronic transitions and optical phonon modes in size-dependent multiferroic BiFeO3 nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-12 Priyambada Sahoo, Ambesh Dixit
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Enhancing saturable absorption in a Au-decorated MoS2/PEDOT:PSS nanocomposite through plasmon resonance and Pauli blocking Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-12 Arjun K., Amaljith C. K., Karthikeyan B.
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Enhancing catalytic activity of Cr2O3 in CO2-assisted propane dehydrogenation with effective dopant engineering: a DFT-based microkinetic simulation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-07 Faheem Jan, Shuaike Zhi, XiaoYing Sun, Bo Li
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Phonon thermophoresis of crystalline nanoparticles in liquids Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-12 Semen N. Semenov, Martin E. Schimpf
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Anomalous proton transfer of a photoacid HPTS in nonaqueous reverse micelles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Taehyung Jang, Sebok Lee, Yoonsoo Pang
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Searching for stable copper borozene complexes in CuB7− and CuB8− Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Wei-Jia Chen, Anton S. Pozdeev, Hyun Wook Choi, Alexander I. Boldyrev, Dao-Fu Yuan, Ivan A. Popov, Lai-Sheng Wang
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Precise molecular engineering for the preparation of pyridinium photosensitizers with efficient ROS generation and photothermal conversion Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-09 Weidong Yin, Jianqing Li, Yucheng Ma, Weiqiang Li, Yanping Huo, Zujin Zhao, Shaomin Ji
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Strain-induced excellent photocatalytic performance in Z-scheme BlueP/γ-SnS heterostructures for water splitting Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-08 Quan Li, Jiabao Wang, Hao Huang, Guangting Zhao, Ling-Ling Wang, Xiaojun Zhu
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New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-08 Ernest Opoku, Filip Pawłowski, J. V. Ortiz
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Modelling the effect of surface charging on plasma synthesis of ammonia using DFT Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Aditya Dilip Lele, Yijie Xu, Yiguang Ju
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Titanium nitride-based hyperbolic metamaterial for near-infrared ultrasensitive sensing of microbes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-07 Dip Sarker, Ahmed Zubair
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Structure, stability, reactivity and bonding in noble gas compounds Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-07 Ranita Pal, Pratim Kumar Chattaraj
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Reactivity of Ts and At oxides and oxyhydrides with a gold surface from periodic DFT calculations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-07 Anton Ryzhkov, Valeria Pershina, Miroslav Iliaš, Vladimir Shabaev
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Ultrafast spectroscopy of the hydrophilic carotenoid crocin at various pH Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-07 Emrah Özcan, Ivana Šímová, David Bína, Radek Litvín, Tomáš Polívka
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Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-07 Hiroki Otaki, Shun-ichi Ishiuchi, Masaaki Fujii, Yuji Sugita, Kiyoshi Yagi
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Adsorption behavior of H2O on the strontium bromide surface: first-principles and molecular dynamics calculations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Zhen Wang, Ting Yan, W. G. Pan
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Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Takanori Koitaya, Yuichiro Shiozawa, Yuki Yoshikura, Kozo Mukai, Shinya Yoshimoto, Jun Yoshinobu
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The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Martin Amezcua, Jeffry Setiadi, David L. Mobley
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Stable mass-selected AuTiOx nanoparticles for CO oxidation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Rikke Egeberg Tankard, Filippo Romeggio, Stefan Kei Akazawa, Alexander Krabbe, Olivia Fjord Sloth, Niklas Mørch Secher, Sofie Colding-Fagerholt, Stig Helveg, Richard Palmer, Christian Danvad Damsgaard, Jakob Kibsgaard, Ib Chorkendorff
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Ultra-thin van der Waals magnetic tunnel junction based on monoatomic boron vacancy of hexagonal boron nitride Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Halimah Harfah, Yusuf Wicaksono, Gagus Ketut Sunnardianto, Muhammad Aziz Majidi, Koichi Kusakabe
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Tuning the low-temperature phase behavior of aqueous ionic liquids Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Johannes Bachler, Isabella Daidone, Laura Zanetti-Polzi, Thomas Loerting
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Detailed quasiclassical dynamics of the F− + SiH3Cl multi-channel reaction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Attila Á. Dékány, Gábor Czakó
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Modulation of luminescence properties of circularly polarized thermally activated delayed fluorescence molecules with axial chirality by donor engineering Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-06 Shulei Liu, Songsong Liu, Yang Gao, Lili Lin, Chuan-Kui Wang, Jianzhong Fan, Yuzhi Song
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Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Mufasila Mumthaz Muhammed, Junais Habeeb Mokkath
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Implications for new particle formation in air of the use of monoethanolamine in carbon capture and storage Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Véronique Perraud, Kanuri Roundtree, Patricia M. Morris, James N. Smith, Barbara J. Finlayson-Pitts
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A tri-functional, independently tunable terahertz absorber based on a vanadium dioxide–graphene hybrid structure Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Guozheng Wu, Chao Li, Dong Wang, Song Gao, Wenya Chen, Shijing Guo, Jiaran Xiong
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Correction: Ionic migration induced loss analysis of perovskite solar cells: a poling study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Xue Zheng, Wenjie Ming, Pingping Liu, Jie Zhang, Hongfei Zhou, Ming Chen, Weimin Li, Boyuan Huang, Huan Wang, Chunlei Yang
Correction for ‘Ionic migration induced loss analysis of perovskite solar cells: a poling study’ by Xue Zheng et al., Phys. Chem. Chem. Phys., 2022, 24, 7805–7814, https://doi.org/10.1039/D1CP05450C.
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Tailoring iridium–palladium nanoparticles with Ir-rich skin: a highly durable anode electrocatalyst for acidic water electrolysis via a facile microwave-assisted chemical reduction method Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-02-29 Swapnil Sanjay Karade, Raghunandan Sharma, Per Morgen, Darko Makovec, Sašo Gyergyek, Shuang Ma Andersen
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Vibrational anisotropy decay resolves rare earth binding induced conformational change in DTPA Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Ranadeb Ball, Jessica A. Jackson, Tomekia Simeon, George C. Schatz, Jenifer C. Shafer, Jessica M. Anna
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On machine learning analysis of atomic force microscopy images for image classification, sample surface recognition Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 I. Sokolov
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Influence of defects on the linear and nonlinear optical properties of Cu-doped rutile TiO2 microflowers Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Subhashree Sahoo, Km. Surbhi, Sourav Bhakta, Ritwick Das, Pratap K. Sahoo
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Direct visualization and 3D reconstruction of conductive filaments in aSiO2 material-based memristive device Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Stanislav Slang, Bin Gu, Bo Zhang, Petr Janicek, Jhonatan Rodriguez-Pereira, Tomas Wagner
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Dehydrogenation of diborane on small Nbn+ clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Wen Gan, Lijun Geng, Benben Huang, Klavs Hansen, Zhixun Luo
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Effect of carbon allotropes and thickness variation on the EMI shielding properties of PANI/NFO@CNTs and PANI/NFO@RGO ternary composite systems Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Syeda Javaria Kazmi, Saeed Ur Rehman, M. Nadeem, Ubaid Ur Rehman, Shahzad Hussain, Sadia Manzoor
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Deep learning-enhanced characterization of bubble dynamics in proton exchange membrane water electrolyzers Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 André Colliard-Granero, Keusra A. Gompou, Christian Rodenbücher, Kourosh Malek, Michael H. Eikerling, Mohammad J. Eslamibidgoli
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Structure-dependent spin-polarized electron transport in twin-crystal Cu1−xEuxO semiconductors Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-05 Kewei Zhang, Xi Chen, Mingyan Chuai, Mingzhe Zhang
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Ta+ and Nb+ + CO2: intersystem crossing in ion–molecule reactions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Maximilian E. Huber, Tucker W. R. Lewis, Marcel Meta, Shaun G. Ard, Yang Liu, Brendan C. Sweeny, Hua Guo, Milan Ončák, Nicholas S. Shuman, Jennifer Meyer
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Large valley splitting induced by spin–orbit coupling effects in monolayer W2NSCl Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Mengxian Lan, Suen Wang, Xiaoyu Liu, Sai Ma, Shiqian Qiao, Ying Li, Hong Wu, Feng Li, Yong Pu
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Correction: Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Pascal Vermeeren, Marco Dalla Tiezza, Mark E. Wolf, Mitchell E. Lahm, Wesley D. Allen, Henry F. Schaefer, Trevor A. Hamlin, F. Matthias Bickelhaupt
Correction for ‘Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance’ by Pascal Vermeeren et al., Phys. Chem. Chem. Phys., 2022, 24, 18028–18042, https://doi.org/10.1039/D2CP02234F.
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Composite interfaces of g-C3N4 fragments loaded on a Cu substrate for CO2 reduction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Qiang Gong, Jianling Xiong, Tanyu Zhou, Wenkai Bao, Xiuyun Zhang, Guiwu Liu, Guanjun Qiao, Ziwei Xu
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Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Mingjie Wen, Xiaoya Chang, Yabei Xu, Dongping Chen, Qingzhao Chu
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A novel method of alkoxyamine homolysis activation via photochemical rearrangement Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-04 Sergey Cherkasov, Dmitriy Parkhomenko, Denis Morozov, Elena Bagryanskaya
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Impact of long-range attraction on desorption kinetics Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-02-27 Florian Schneider, Lukas Höltkemeier, Andrea Floris, Lev Kantorovich, Ralf Bechstein, Angelika Kühnle
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Elucidation of the catalytic mechanism of a single-metal dependent homing endonuclease using QM and QM/MM approaches: the case study of I-PpoI Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-01 Rajwinder Kaur, Angela Frederickson, Stacey D. Wetmore
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Transition from Schottky to Ohmic contacts in 2D Ge/GaAs heterostructures with high tunneling probability Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-01 Yang Shen, Jianfeng Zhu, Qihao Zhang, Hua Zhu, Qianglong Fang, Xiaodong Yang, Baolin Wang
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Dissecting the chiral recognition of TLR4/MD2 with Neoseptin-3 enantiomers by molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-01 Cong Zhang, Siru Wu, Mingqi Li, Penghui Li, Xiubo Du, Yibo Wang, Xiaohui Wang
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Adjustable ultraviolet and white light dual emission phosphor Y2Sr(Ga1−yAly)4SiO12:xPr3+ for health lighting Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-02-26 Qihui Yu, Huan Zheng, Jiajun He, Xu Yang, Yingnan Guo, Li Guan, Xu Li, Fenghe Wang