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Decarbonisation of calcium carbonate in sodium hydroxide solutions under ambient conditions: effect of residence time and mixing rates Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-23 Marco Simoni, Theodore Hanein, Chun Long Woo, Mark Tyrer, Magnus Nyberg, Juan-Carlos Martinez, Nestor I. Quintero-Mora, John L. Provis, Hajime Kinoshita
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Tracer diffusion in proton-exchanged congruent LiNbO3 crystals as a function of hydrogen content Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-20 Lars Dörrer, René Heller, Harald Schmidt
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The impact of overpotential on the enthalpy of activation and pre-exponential factor of electrochemical redox reactions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-22 Anand Kumar Tripathi, Divya Priyadarshani, Miji E Joy, Rajan Maurya, Manoj Neergat
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Interstellar hide and go seek: C3H4O. There and back (again) Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-22 Terri E. Field-Theodore, Peter R. Taylor
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Understanding equivalent circuits in perovskite solar cells. Insights from drift-diffusion simulation Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-17 Antonio J. Riquelme, Karen Valadez-Villalobos, Pablo P. Boix, Gerko Oskam, Iván Mora-Seró, Juan A. Anta
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Ab initio trajectory surface-hopping dynamics studies of excited-state proton-coupled electron transfer reactions in trianisoleheptazine–phenol complexes Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-16 Xiang Huang, Wolfgang Domcke
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Correction: The synergic effect between Mo species and acid sites in Mo/HMCM-22 catalysts for methane aromatization Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-20 Ding Ma, Qingjun Zhu, Zili Wu, Danhong Zhou, Yuying Shu, Qin Xin, Yide Xu, Xinhe Bao
Correction for ‘The synergic effect between Mo species and acid sites in Mo/HMCM-22 catalysts for methane aromatization’ by Ding Ma et al., Phys. Chem. Chem. Phys., 2005, 7, 3102–3109, https://doi.org/10.1039/B502794B.
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Transition between growth of dense and porous films: theory of dual-layer SEI Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-17 Lars von Kolzenberg, Martin Werres, Jonas Tetzloff, Birger Horstmann
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Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 A. D. Dinga Wonanke, Matthew A. Addicoat
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Multi-colour circularly polarized luminescence properties of chiral Schiff-base boron difluoride complexes Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Masahiro Ikeshita, Takato Suzuki, Kana Matsudaira, Maho Kitahara, Yoshitane Imai, Takashi Tsuno
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Perturbation theory of scattering for grazing-incidence fast-atom diffraction Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-17 William Allison, Salvador Miret-Artés, Eli Pollak
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Molecular simulation of enhanced separation of humid air components using GO–PVA nanocomposite membranes under differential pressures Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-16 Yilin Liu, Jincai Su, Fei Duan, Xin Cui, Weichao Yan, Liwen Jin
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Structural correlations in highly asymmetric binary charged colloidal mixtures Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Elshad Allahyarov, Hartmut Löwen, Alan R. Denton
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Selective catalytic reduction of NOx with ammonia (NH3-SCR) over copper loaded LEV type zeolites synthesized with different templates Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Andreas Hoffmann, Michiel De Prins, Sreeprasanth Pulinthanathu Sree, Gina Vanbutsele, Sam Smet, C. Vinod Chandran, Sambhu Radhakrishnan, Eric Breynaert, Johan A. Martens
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Refining details of the structural and electronic properties of the CuB site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-16 William Daniel B. Da Silva, Roberta P. Dias, Júlio C.S. Da Silva
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Low-energy configurations of Pt6Cu6 clusters and their physical–chemical characterization: a high-accuracy DFT study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-16 J. Mejía-López, E. A. Velásquez, J. Mazo-Zuluaga
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Physico-geometrical kinetics of the thermal dehydration of sodium carbonate monohydrate as a compacted composite of inorganic hydrate comprising crystalline particles and matrix Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-16 Yuto Zushi, Shun Iwasaki, Nobuyoshi Koga
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Water dynamics in human cancer and non-cancer tissues Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 M. P. M. Marques, I. P. Santos, A. L. M. Batista de Carvalho, A. P. Mamede, C. B. Martins, P. Figueiredo, M. Sarter, V. García Sakai, L. A. E. Batista de Carvalho
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Studies of pyrroloquinoline quinone species in solution and in lanthanide-dependent methanol dehydrogenases Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Nader Al Danaf, Jerome Kretzschmar, Berenice Jahn, Helena Singer, Arjan Pol, Huub J. M. Op den Camp, Robin Steudtner, Don C. Lamb, Björn Drobot, Lena J. Daumann
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Premelting layer during ice growth: role of clusters Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Shifan Cui, Haoxiang Chen, Zhengpu Zhao
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Correction: Modeling the heating and cooling of a chromophore after photoexcitation Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Elizete Ventura, Silmar Andrade do Monte, Mariana T. do Casal, Max Pinheiro, Josene Maria Toldo, Mario Barbatti
Correction for ‘Modeling the heating and cooling of a chromophore after photoexcitation’ by Elizete Ventura et al., Phys. Chem. Chem. Phys., 2022, 24, 9403–9410, https://doi.org/10.1039/D2CP00686C.
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Full-dimensional quantum mechanical calculations for the tunneling behavior of HOCO dissociation to H + CO2 Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Dandan Ma, Jianyi Ma
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Ionization cross sections in collisions between two hydrogen atoms by a quasi-classical trajectory Monte Carlo model Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-14 Saed J. Al Atawneh, K. Tőkési
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Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Philipp Schienbein, Jochen Blumberger
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Time-resolved dynamics of stable open- and closed-shell neutral radical and oxidized tripyrrindione complexes Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Byungmoon Cho, Alicia Swain, Ritika Gautam, Elisa Tomat, Vanessa M. Huxter
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Transport signatures of few-atom carbon rings Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Carlos Rojas, A. León, M. Pacheco, Leonor Chico, P. A. Orellana
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Phot0, a plausible primeval pigment on Earth and rocky exoplanets Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-15 Juan García de la Concepción, Luis Cerdán, Pablo Marcos-Arenal, Mercedes Burillo-Villalobos, Nuria Fonseca-Bonilla, Rubén Lizcano-Vaquero, María-Ángeles López-Cayuela, José A. Caballero, Felipe Gómez
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Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Daniel R. Nascimento, Niranjan Govind
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Isotope effects on the dynamics of amorphous ices and aqueous phosphoric acid solutions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-14 S. Ahlmann, L. Hoffmann, M. Keppler, P. Münzner, C. M. Tonauer, T. Loerting, C. Gainaru, R. Böhmer
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GaN/MgI2 van der Waals heterostructure: a two-factor tunable photocatalyst for hydrogen evolution Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Hua Zhu, Yang Shen, Qianglong Fang, Xiaodong Yang, Liang Chen, Shiqing Xu
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Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-14 Sébastien Hupin, Vincent Tognetti, Frédéric Rosu, Séverine Renaudineau, Anna Proust, Guillaume Izzet, Valérie Gabelica, Carlos Afonso, Hélène Lavanant
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Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Majid EL Kassaoui, Marwan Lakhal, Abdelilah Benyoussef, Abdallah El Kenz, Mohammed Loulidi, Omar Mounkachi
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Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Nghia Nguyen Thi Minh, Carolin König
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Polycyclic aromatic hydrocarbon growth in a benzene discharge explored by IR-UV action spectroscopy Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Alexander K. Lemmens, Daniël B. Rap, Sandra Brünken, Wybren Jan Buma, Anouk M. Rijs
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Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Perttu Hilla, Juha Vaara
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Molecular hydrogen isotope separation by a graphdiyne membrane: a quantum-mechanical study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Esther García-Arroyo, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Marta I. Hernández
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Infrared spectra and structures of protonated amantadine isomers: detection of ammonium and open-cage iminium ions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Martin Andreas Robert George, Otto Dopfer
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Dynamics in the O(2 × 1) adlayer on Ru(0001): bridging timescales from milliseconds to minutes by scanning tunneling microscopy Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 Leonard Gura, Zechao Yang, Joachim Paier, Florian Kalaß, Matthias Brinker, Heinz Junkes, Markus Heyde, Hans-Joachim Freund
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Computational mechanistic insights on Ag2O as a host for Li in lithium-ion batteries Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-13 C. Hepsibah Priyadarshini, V. Sudha, S. Harinipriya
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Correction: Successive protonation of Lindqvist hexaniobate, [Nb6O19]8−: electronic properties and structural distortions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Fernando Steffler, Roberto L. A. Haiduke
Correction for ‘Successive protonation of Lindqvist hexaniobate, [Nb6O19]8−: electronic properties and structural distortions’ by Fernando Steffler et al., Phys. Chem. Chem. Phys., 2022, 24, 13083–13093, https://doi.org/10.1039/d2cp00607c.
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Spectroscopic evidence of S∴N and S∴O hemibonds in heterodimer cations Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Xiaonan Sun, Min Xie, Wei Qiu, Chengcheng Wei, Xujian Chen, Yongjun Hu
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Prediction of the Be2B2 monolayer: an ultrahigh capacity anode material for Li-ion and Na-ion batteries Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Yao Wu, Jianhua Hou
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Variation of bending rigidity with material density: bilayer silica with nanoscale holes Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-06 Martin Tømterud, Sabrina D. Eder, Christin Büchner, Markus Heyde, Hans-Joachim Freund, Joseph R. Manson, Bodil Holst
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Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-06 Kristian Kříž, Jan Řezáč
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Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-06 Jan Řezáč
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A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level change Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Yu Liu, Xinlong Ding, Mohan Chen, Shenzhen Xu
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Thermodynamic stability of Pd–Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang–Landau sampling Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-10 Yusuke Nanba, Michihisa Koyama
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Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Aaron D. Nicholas, Leah C. Garman, Nicolina Albano, Christopher L. Cahill
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Reaction-driven selective CO2 hydrogenation to formic acid on Pd(111) Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Hong Zhang, Xuelong Wang, Ping Liu
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Intrinsic fluorescence from firefly oxyluciferin monoanions isolated in vacuo Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Christina Kjær, Jeppe Langeland, Steen Brøndsted Nielsen
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Role of ergodicity, aging, and Gaussianity in resolving the origins of biomolecule subdiffusion Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Jun Li
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Mechanisms for sonochemical oxidation of nitrogen Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Thomas Qureishy, Sverre Løyland, Susanne J. Jørgensen, Eline M. Færgestad, Truls Norby, Einar Uggerud
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Theoretical study on Y-doped Na2ZrO3 as a high-capacity Na-rich cathode material based on anionic redox Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Huimin Yin, Jiajia Huang, Ningjing Luo, Yongfan Zhang, Shuping Huang
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Photochemically triggered cheletropic formation of cyclopropenone (c-C3H2O) from carbon monoxide and electronically excited acetylene Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Jia Wang, N. Fabian Kleimeier, Rebecca N. Johnson, Samer Gozem, Matthew J. Abplanalp, Andrew M. Turner, Joshua H. Marks, Ralf I. Kaiser
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Liquid-like properties of cyclopentadienyl complexes of barium: molecular dynamics simulations of nanoscale droplets Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-09 Hye Ree Hyun, Jungim Han, Juhyung Lim, Young Jae Park, Byoungki Choi, Chul Baik, Jun Soo Kim
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Extensive characterization of choline chloride and its solid–liquid equilibrium with water Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-08 Ana I. M. C. Lobo Ferreira, Sérgio M. Vilas-Boas, Rodrigo M. A. Silva, Mónia A. R. Martins, Dinis. O. Abranches, Paula C. R. Soares-Santos, Filipe A. Almeida Paz, Olga Ferreira, Simão P. Pinho, Luís M. N. B. F. Santos, João A. P. Coutinho
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Multichannel photodissociation dynamics in CS2 studied by ultrafast electron diffraction Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-08 Weronika O. Razmus, Kyle Acheson, Philip Bucksbaum, Martin Centurion, Elio Champenois, Ian Gabalski, Matthias C. Hoffman, Andrew Howard, Ming-Fu Lin, Yusong Liu, Pedro Nunes, Sajib Saha, Xiaozhe Shen, Matthew Ware, Emily M. Warne, Thomas Weinacht, Kyle Wilkin, Jie Yang, Thomas J. A. Wolf, Adam Kirrander, Russell S. Minns, Ruaridh Forbes
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Highly efficient blue quantum-dot light-emitting diodes based on a mixed composite of a carbazole donor and a triazine acceptor as the hole transport layer Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-08 Dan Wang, Jia-Hui Huang, Hong-Liang Liu, Wen Peng, Shu-Hua Zou, Zi-Peng Miao, Xin-Man Chen, Yong Zhang
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Tailoring the charge transport characteristics in ordered small-molecule organic semiconductors by side-chain engineering and fluorine substitution Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-08 Ilya E. Kuznetsov, Denis V. Anokhin, Alexey A. Piryazev, Maxim E. Sideltsev, Azaliia F. Akhkiamova, Artyom V. Novikov, Vladimir G. Kurbatov, Dimitri A. Ivanov, Alexander V. Akkuratov
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Operando resonant soft X-ray emission spectroscopy of the LiMn2O4 cathode using an aqueous electrolyte solution Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2022-06-08 Daisuke Asakura, Yusuke Nanba, Hideharu Niwa, Hisao Kiuchi, Jun Miyawaki, Masashi Okubo, Hirofumi Matsuda, Yoshihisa Harada, Eiji Hosono
更新日期：2022-06-17
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