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Photoactivation of the orange carotenoid protein requires two light-driven reactions mediated by a metastable monomeric intermediate Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-30 Justin B. Rose, José A. Gascón, Markus Sutter, Damien I. Sheppard, Cheryl A. Kerfeld, Warren F. Beck
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Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-30 Dinara N. Sagatova, Nursultan E. Sagatov, Pavel N. Gavryushkin, Sergey F. Solodovnikov
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Electron-level insight into efficient synergistic oxygen evolution catalysis at multimetallic sites in PtNiFeCoCu high-entropy alloys Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-30 Sen Ming, Kun Meng, Chengyi Hou, Lei Qin, Shitao Wang, Ju Rong, Xiaohua Yu, Hongying Hou
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High temperature gamma radiation-induced chromium redox chemistry via in situ spectroscopic measurements Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-29 Jacy K. Conrad, Robert V. Fox, Emma G. Danaher, Gregory P. Horne
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Photodissociation of permanganate (MnO4−) produces the manganese dioxide anion (MnO2−) in an excited triplet state Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-29 Jemma A. Gibbard, Jonathan Reppel, Jan. R. R. Verlet
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XANES analysis of phosphate glasses melted with Tb4O7 and SnO: evaluating the impact of valence states on structural, thermal, and luminescent properties Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-28 José A. Jiménez, Dugan Hayes, Cali Antolini, Benjamin J. Reinhart
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Enhancing the upconversion of Er3+ incorporated BaTiO3 by introducing oxygen vacancies Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-28 Young Gwon Jung, Hyeongyu Bae, Kang Taek Lee
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Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-27 Katarina Ćeranić, Branislav Milovanović, Milena Petković
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Correction: UV and VUV-induced fragmentation of tin-oxo cage ions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-27 Jarich Haitjema, Lianjia Wu, Alexandre Giuliani, Laurent Nahon, Sonia Castellanos, Albert M. Brouwer
Correction for ‘UV and VUV-induced fragmentation of tin-oxo cage ions’ by Jarich Haitjema et al., Phys. Chem. Chem. Phys., 2021, 23, 20909–20918, https://doi.org/10.1039/D1CP03148A.
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Correction: Understanding the charge transfer dynamics of the Cu2WS4–CNT–FeOOH ternary composite for photo-electrochemical studies Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-27 Preeti Dagar, Nandan Ghorai, Manisha Bungla, Hirendra N. Ghosh, Ashok K. Ganguli
Correction for ‘Understanding the charge transfer dynamics of the Cu2WS4–CNT–FeOOH ternary composite for photo-electrochemical studies’ by Preeti Dagar et al., Phys. Chem. Chem. Phys., 2023, https://doi.org/10.1039/D3CP03498D.
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Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-27 Kuldeep Singh Negi, Nilimesh Das, Tanmoy Khan, Pratik Sen
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Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-24 Chaoqun Zhang, Phelan Yu, Chandler J. Conn, Nicholas R. Hutzler, Lan Cheng
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Transitional structure of {0001} twin in a deformed p-type (Bi,Sb)2Te3 alloy: a direct experimental basis for understanding the twinning mechanism Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-24 Jie Ren, Wenbin Guo, Fuzhou Han, Qichen Wang, Yi Cao, Songbin Li, Geping Li, Muhammad Ali, Jianan Hu, Fusen Yuan, Yingdong Zhang
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Formation of superoxide and ozone-like species on Cu doped CeO2(111) and their CO oxidation reactivity: a DFT study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-24 Hao Wang, Yuan Li, Jiao Han, Caishun Zhang, Honghao Wang, Daosheng Liu, Xiaoning Hou, Lei Zhang, Zhixian Gao
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Sulfur-deficient edges as active sites for hydrogen evolution on MoS2 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-20 Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola
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Ab initio study of the topological itinerant transport properties observed between excited edge states in a 2D compound with the Mn15B16Ni composition Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-23 Wuyue Xu, Zhengxin Yan, Kezhao Xiong, Juntao Kong, Wei Song, Dongxin Li, Qian Cheng, Zehua Zhao, Xingkun Liang
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Fullerenes containing water molecules: a study of reactive molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-23 Masumeh Foroutan, Ahmad Boudaghi, Mahtab Alibalazadeh
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Percolation onset and conductivity of nanocomposites assuming an incomplete dispersion of graphene nanosheets in a polymer matrix Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-23 Yasser Zare, Muhammad Tajammal Munir, Kyong Yop Rhee
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Correction: Cumulant mapping as the basis of multi-dimensional spectrometry Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Leszek J. Frasinski
Correction for ‘Cumulant mapping as the basis of multi-dimensional spectrometry’ by Leszek J. Frasinski, Phys. Chem. Chem. Phys., 2022, 24, 20776–20787, https://doi.org/10.1039/D2CP02365B.
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Comment on “Cumulant mapping as the basis of multi-dimensional spectrometry” by Leszek J. Frasinski, Phys. Chem. Chem. Phys., 2022, 24, 20776–20787 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Åke Andersson
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Morphology and hygroscopicity of nanoplastics in sea spray Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Sarah Suda Petters, Eva Rosendal Kjærgaard, Freja Hasager, Andreas Massling, Marianne Glasius, Merete Bilde
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Canonical titration simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Amin Bakhshandeh, Yan Levin
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Thermal stability and decomposition kinetics of mixed-cation halide perovskites Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Zicong Chen, Zhenyu Yang, Shijie Du, Dabin Lin, Fangteng Zhang, Youjun Zeng, Guanyu Liu, Zhaogang Nie, Lin Ma
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Revisiting the bonding of the pentagonal-pyramidal C6H62+ and C6(CH3)62+ dications Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Luis E. Seijas, Rafael Almeida, Luis Rincón, Cesar Zambrano, Vladimir Rodríguez, Gabriel Merino, F. Javier Torres
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Modulating the electronic properties and band alignments of the arsenene/MoSi2N4 van der Waals heterostructure via applying strain and electric field Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Jun Zhao, Yunxi Qi, Can Yao, Hui Zeng
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Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Christina Kjær, Emil Vogt, Jeppe Langeland, Nanna Falk Christensen, Thomas Toft Lindkvist, Henrik G. Kjaergaard, Steen Brøndsted Nielsen
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Ab initio study for late steps of CO2 and CO electroreduction: from CHCO* toward C2 products on Cu and CuZn nanoclusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-22 Vivianne K. Ocampo-Restrepo, Lucas G. Verga, Juarez L. F. Da Silva
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Elastic and electronically inelastic scattering of electrons by the pyrazine molecule Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Murilo O. Silva, Giseli M. Moreira, Jaime Rosado, Francisco Blanco, Gustavo García, Márcio H. F. Bettega, Romarly F. da Costa
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The effect of collisions on the chemomechanics of ice-covered silica slabs: a molecular dynamics study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Raihan Alfaridzi, Herbert M. Urbassek, Yudi Rosandi
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Double strengthening induced by grain boundary segregation of solute elements in gradient nano Ni–Co alloys Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Wei Zhang, Xin Guo, Junqiang Ren, Junchen Li, Hongtao Xue, Fuling Tang, Peiqing La, Xuefeng Lu
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Machine-learning prediction of thermal expansion coefficient for perovskite oxides with experimental validation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Kevin P. McGuinness, Anton O. Oliynyk, Sangjoon Lee, Beatriz Molero-Sanchez, Paul Kwesi Addo
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Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host–guest challenge Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Matthew F. D. Hurley, Robert M. Raddi, Jason G. Pattis, Vincent A. Voelz
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Elucidating TH301's influence on the torsion angle of CRY1 W399 using replica exchange with solute tempering (REST) molecular dynamics (MD) simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Yeongrae Cho, Kexin Li, Jin Hyup Lee, Seung Pil Pack, Art E. Cho
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A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(VI)-oxalate system Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 A. Kirstin Sockwell, Nicole A. DiBlasi, Amy E. Hixon
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Emergence of selectivity and specificity in a coarse-grained model of the nuclear pore complex with sequence-agnostic FG-Nups Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-21 Manoj K. Patel, Buddhapriya Chakrabarti, Ajay S. Panwar
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Exploring electronic and valley properties of single-layer SMSiN2 (M = Mo, W): a first-principles study on two-dimensional Janus materials Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-20 Lijie Geng, Kun Chen, Hongyan Lu, Shizhuo Wang, Yang Yang
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Issues on DFT+U calculations of organic diradicals Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-20 Kohei Tada, Yasutaka Kitagawa
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Electronic structures and optical spectra of KDP crystals with Sp doping defects: a first-principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-20 Liying Yang, Tingyu Liu, Jinsong Jiang, Wenqi Song
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FeS2 and WO3 nanoparticles decorated on biochar as a high throughput electrode for supercapacitors Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Waris, Fahad Abdulaziz, Salman Latif, Abdulaziz Alanazi, Mohammad Zain Khan
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Matrix effects in MI-VCD spectra of two chiral oxiranes and their potential microscopic origin Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Corentin Grassin, Corina H. Pollok, Nora M. Kreienborg, Christian Merten
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Theoretical prediction of emerging high-performance trifunctional ORR/OER/HER single-atom catalysts: transition metals anchored into π–π conjugated graphitic carbon nitride (g-C10N3) Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Haiye Zhu, Yingjie Feng, Desheng Zheng, Xiuyun Zhao, Yue Zhou, Xiaoyue Fu, Lei Zhao, Xin Chen
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A switchable and tunable multifunctional terahertz polarization converter based on a graphene metasurface Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Xin Zhang, Guan Wang, Jia Liu, Shiyi Zuo, Meichen Li, Shuang Yang, Yang Jia, Yachen Gao
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Kinetics of associative detachment of O− + N2 and dissociative attachment of e− + N2O up to 1300 K: chemistry relevant to modeling of transient luminous events Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Nicholas S. Shuman, Thomas M. Miller, Shaun G. Ard, Albert A. Viggiano
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Prediction of 2D group-11 chalcogenides: insights into novel auxetic M2X (M = Cu, Ag, Au; X = S, Se, Te) monolayers Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Yufei Xue, Lei Gao, Weina Ren, Xuxia Shai, Tingting Wei, Chunhua Zeng, Hua Wang
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Various states of water species in an anion exchange membrane characterized by Raman spectroscopy under controlled temperature and humidity Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-17 Solomon Wekesa Wakolo, Donald A. Tryk, Hiromichi Nishiyama, Kenji Miyatake, Akihiro Iiyama, Junji Inukai
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Elucidation of the synergistic effects of 3d metal (M = Cu, Co, and Ni) dopants and terminations (T = –O– and –OH) of Ti3C2Tx MXenes for urea adsorption ability via DFT calculations and experiments Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-16 Caihong Liang, Zhihao Yen, Teddy Salim, Yeng Ming Lam
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Surface defect healing in annealing from nanoporous carbons to nanoporous graphenes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-16 Kaoru Yamazaki, Shunsuke Goto, Shunya Yoshino, Anna Gubarevich, Katsumi Yoshida, Hideki Kato, Masanori Yamamoto
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Advancing energy storage through solubility prediction: leveraging the potential of deep learning Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Mesfin Diro Chaka, Yedilfana Setarge Mekonnen, Qin Wu, Chernet Amente Geffe
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High-performance and self-powered photodetectors from an S-scheme Cs2SnI2Cl2/Cs2TiI6 heterojunction: a DFT+NAMD study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Dongxiang Li, Ruiqin Li
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Discovery of potential RIPK1 inhibitors by machine learning and molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-14 Ji-xiang Liu, Ri-song Na, Lian-juan Yang, Xu-ri Huang, Xi Zhao
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A multisite dynamic synergistic oxygen evolution reaction mechanism of Fe-doped NiOOH: a first-principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Hongpeng Chen, Haonan Xie, Bing Li, Jinshuo Pang, Rongrong Shi, Chen Yang, Naiqin Zhao, Chunnian He, Biao Chen, Enzuo Liu
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Phase diagrams and superconductivity of ternary Ca–Al–H compounds under high pressure Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Ming Xu, Defang Duan, Mingyang Du, Wendi Zhao, Decheng An, Hao Song, Tian Cui
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Two-dimensional III-nitride alloys: electronic and chemical properties of monolayer Ga(1−x)AlxN Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Yiqing Chen, Ying Zhao, Pengfei Ou, Jun Song
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Computational study of the photophysical properties and electronic structure of iridium(III) photosensitizer complexes with electron-withdrawing groups Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Yunlong Shang, Zhoujie Zhang, Mengping Huang, Na Shu, Hanyu Luo, Qiyan Cao, Bingbing Fan, Yu Han, Min Fang, Yong Wu, Jiawei Xu
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Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS2 (A = Mo, W) van der Waals heterostructures for removing airborne pollutants Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Erika Camarillo-Salazar, Reyes Garcia-Diaz, María Teresa Romero de la Cruz, Yuliana Avila-Alvarado, H. N. Fernandez-Escamilla, Gregorio Hernández Cocoletzi, J. Guerrero-Sanchez
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The network structure in transient telechelic polymer networks: extension of the Miller–Macosko model Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Mostafa Ahmadi, Rosha Yazdanimoghaddam, Farhad Sharif
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van der Waals induced ice growth on partially melted ice nuclei in mist and fog Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 M. Boström, Y. Li, I. Brevik, C. Persson, S. Carretero-Palacios, O. I. Malyi
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Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Xiao Han, Qi Zhao, Xiaodan Yan, Ting Meng, Jinlu He
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Styrylpyrimidine chromophores with bulky electron-donating substituents: experimental and theoretical investigation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Maxime Hodée, Julien Massue, Sylvain Achelle, Arnaud Fihey, Denis Tondelier, Gilles Ulrich, Françoise Robin-le Guen, Claudine Katan
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Blue shifts in helium-surface bound-state resonances and quantum effects in cosine-law scattering Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2023-11-15 Luke Staszewski, Nadav Avidor
更新日期：2023-11-27
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