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Concurrent ultrafast twisting and proton transfer photoreactions in new pyrano[2,3-c]pyrazole derivatives Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-20 Marius Navickas, Karolis Gineitis, Arminas Urbonavičius, Sonata Krikštolė, Vytas Martynaitis, Eglė Arbačiauskienė, Miglė Dagilienė, Algirdas Šačkus, Mikas Vengris
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Unlocking the potential of Ni-rich LiNi0.9Co0.1O2 cathodes: a DFT investigation of performance-limiting factors Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-19 Temitayo Ojuetimi Ikuerowo, Olusegun Tomomewo, Salawu Omotayo Akande
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Estimation of PEMFC optimal parameters based on an improved butterfly optimization algorithm Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-19 Zhe Sun, Yan Song, Yijun Du, Zhixin Sun
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Nanostructured bismuth ferrite nanoparticles: synthesis, characterization, electrical/magnetic properties and photocatalytic performance Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-19 M. H. Ghozza, Ahmed T. Mosleh, Elbadawy A. Kamoun, Mahmoud Abdel-Aty, M. Alfiras, Mohamed Hafez Ahmed, Shawkat Alkhazaleh, V. Ganesh, H. Y. Zahran, Ibrahim S. Yahia
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Experimental and computational studies of cationic Gemini surfactants as corrosion inhibitors for carbon steel in 15% HCl Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-16 Chenxu Wang, Erlong Yang
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Self-assembly of cationic surfactant in choline chloride-based deep eutectic solvents: structural solvation and dynamics Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-17 Yagnik Vora, Omish Sethi, Sanjay N. Bariya, Santosh L. Gawali, Saurabh S. Soni, Tejwant Singh Kang, Puthusserickal A. Hassan, Ketan Kuperkar
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Enhanced phase prediction of high-entropy alloys through machine learning and data augmentation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-17 Song Wu, Zihao Song, Jianwei Wang, Xiaobin Niu, Haiyuan Chen
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Length-dependent water permeation through a graphene channel Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-17 Zi Wang, Shuang Li, Shiwu Gao, Jiaye Su
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Flow-driven pattern formation during coacervation of xanthan gum with a cationic surfactant Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-13 Y. Stergiou, A. Perrakis, A. De Wit, K. Schwarzenberger
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Molecular dynamics as an efficient process to predict 15N chemical shift anisotropy at very high NMR magnetic fields Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-12 Maggy Hologne, Po-Chia Chen, François-Xavier Cantrelle, Olivier Walker
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Controlling orbital ordering of intergrowth structures with flat [Ag(II)F2] layers to mimic oxocuprates(II) Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-16 Daniel Jezierski, José Lorenzana, Wojciech Grochala
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Structure and crystallization behavior of aqueous KCl–MgCl2 solutions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-13 Yifa Du, Yanan Wu, Xu Zhao, Jianrong Zeng, Yunxia Wang, Lingzong Meng, Hongyan Liu, Yongquan Zhou, Fayan Zhu
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Wavelength-dependent intersystem crossing dynamics of phenolic carbonyls in wildfire emissions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-11 Rashid R. Valiev, Yiheng He, Tate Weltzin, Allen Zhu, Dong Lee, Ellery Moore, Aidan Gee, Greg Drozd, Theo Kurten
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A water-responsive calix[4]resorcinarene system: self-assembly and fluorescence modulation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 María Virginia Sosa, Kashif Hussain, Eduardo D. Prieto, Tatiana Da Ros, M. Raza Shah, Fernando S. García Einschlag, Ezequiel Wolcan
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Exploring buoyancy-driven effects in chemo-hydrodynamic oscillations sustained by bimolecular reactions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Adam Bigaj, Marcello A. Budroni, Laurence Rongy
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Revisiting strategies to improve the performance of hematite photoanodes for water photoelectrolysis Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-11 Flavio L. Souza, Ingrid Rodríguez-Gutiérrez, João Batista Souza, Edson R. Leite
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First-principles investigation of high capacity, rechargeable CFx cathode batteries based on graphdiyne and “holey” graphene carbon allotropes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Quinn T. Campbell, Nirajan Paudel, Krishna Acharya, Bryan R. Wygant, Igor Vasiliev, T. N. Lambert
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Frequency and time domain 19F ENDOR spectroscopy: role of nuclear dipolar couplings to determine distance distributions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-12 Annemarie Kehl, Lucca Sielaff, Laura Remmel, Maya L. Rämisch, Marina Bennati, Andreas Meyer
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Further exploration of the physicochemical nature of μ2-bridge-relevant deprotonations via the elucidation of four kinds of alditol complexes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-12 Yi Wu, Linchen Xie, Ye Jiang, Anqi He, Da Li, Limin Yang, Yizhuang Xu, Kexin Liu, Yukihiro Ozaki, Isao Noda
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Enhancing the stability and performance of Ni-rich cathode materials through Ta doping: a combined theoretical and experimental study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-11 Frederike Monsees, Casimir Misiewicz, Mert Dalkilic, Diddo Diddens, Andreas Heuer
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A new carbon allotrope with high carrier mobility and optical absorption Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-11 Zhigang Shao, Guangyu Zhou, Canglong Wang, Lei Yang
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Identification of novel tau positron emission tomography tracers for chronic traumatic encephalopathy by comprehensive in silico screening and molecular dynamics simulation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Bote Qi, Lulu Guan, Jingwang Tan, Gengchen Li, Yunxiang Sun, Qingwen Zhang, Yu Zou
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A multi-scale circuit model bridges molecular modeling and experimental measurements of conductive metal–organic framework supercapacitors Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-11 Liang Niu, Zhou Liu, Ding Yu, Volker Presser, Ming Chen, Guang Feng
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Pure spin currents induced by asymmetric H-passivation in B3C2P3 nanoribbons Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Jing-Jing He, Jia-Bei Dong, Ling-Xiao Liu, Qin-Yue Cao, Jun-Yi Gu, Ying Zhang, Min Hua, Jia-Ren Yuan, Xiao-Hong Yan
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Assignment of IR spectra of ethanol at Brønsted sites of H-ZSM-5 to monomer adsorption using a Fermi resonance model Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Dipanshu Kumar, Joachim Sauer, Alessia Airi, Silvia Bordiga, Daria Ruth Galimberti
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Potential thermoelectric material Tl3XS4 (X = V, Nb, Ta) with ultralow lattice thermal conductivity Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Xiefei Song, Guangzhao Wang, Wenzhong Li, Siyu Gan, Yan Cai, Dianxu Ma, Yuhui Luo, Yao He, Ning Wang
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Structural complexity of glyphosate and aminomethylphosphonate metal complexes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Olivia Rusli, Oscar H. Lloyd Williams, Papri Chakraborty, Marco Neumaier, Frank Hennrich, Sjors Bakels, Kevin Hes, Anouk M. Rijs, Boris Ucur, Shane R. Ellis, River J. Pachulicz, Tara L. Pukala, Nicole J. Rijs
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Effects of polymer network flexibility on the kinetics of DEZ vapor phase infiltration into photo-polymerized polyacrylates Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Lisanne Demelius, Anna Maria Coclite, Mark D. Losego
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Elucidation of the Co4+ state with strong charge-transfer effects in charged LiCoO2 by resonant soft X-ray emission spectroscopy at the Co L3 edge Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Daisuke Asakura, Takaaki Sudayama, Yusuke Nanba, Eiji Hosono, Hisao Kiuchi, Kosuke Yamazoe, Jun Miyawaki, Yoshihisa Harada, Atsuo Yamada, Ru-Pan Wang, Frank M. F. de Groot
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Unveiling the potential of RADA16-I peptide-coated silver nanoparticles for biomedical uses: a computational study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Matías Zúñiga-Bustos, Constanza Galaz-Araya, Horacio Poblete
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VUV photochemistry of cyclopropenone (c-C3H2O): formation rate and abundance ratios of propynal (HCCCHO) and propadienone (CH2CCO) Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Mohamad Ibrahim, Jean-Claude Guillemin, Lahouari Krim
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Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-10 Mateja Hrast, Marko Ljubotina, Matjaž Žitnik
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Design of bisamide inhibitors of the TASK-1 potassium channel in silico Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Lu Liu, Jixiang Liu, Liang Chen, Risong Na, Lianjuan Yang, Xiaoping Liu, Xi Zhao
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First principles density functional theory study of tritium species adsorption on Ni(111) surface and diffusion in nickel-sublayer for tritium storage Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-04 De Nyago Tafen, Hari P. Paudel, David J. Senor, Andrew M. Casella, Yuhua Duan
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GOCIA: a grand canonical global optimizer for clusters, interfaces, and adsorbates Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Zisheng Zhang, Winston Gee, Robert H. Lavroff, Anastassia N. Alexandrova
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2D Co-anti-MXenes (CoB/CoP) as promising anode materials for magnesium-ion batteries in diglyme and triglyme electrolytes: a first-principles study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Nandhini Panjulingam, Senthilkumar Lakshmipathi
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Oxidative stress via UVC irradiation on the structural rearrangement of hen egg white lysozyme Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Debdip Brahma, Amar Nath Gupta
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Singlet (1Δg) O2 initiated gas phase oxidation as a potential tropospheric decay channel for ketene Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Saptarshi Sarkar, Ashray Dhiman, Biman Bandyopadhyay
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Achieving efficiency above 30% with new inorganic cubic perovskites X2SnBr6 (X = Cs, Rb, K, Na) via DFT and SCAPS-1D Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Md. Ferdous Rahman, Tanvir Al Galib, Md. Azizur Rahman, Md. Hafizur Rahman, Md. Harun-Or-Rashid, Md. Al Ijajul Islam, Md. Monirul Islam, N. Dhahri, Ahmad Irfan
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Brightness and AIEE behaviour of methylenebis(4,1-phenylene) linkage electron donor–acceptor-based dyads and their implications for robust quantification of explosive picric acid in both aqueous medium and solid state Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Manas Mahato, Tuhina Sultana, Rajkumar Sahoo, Sabbir Ahamed, Najmin Tohora, Arpita Maiti, Sudhir Kumar Das
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Twin hydrogen bonds with phosphine oxide: anticooperativity effects caused by competing proton donors Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Mikhail A. Kostin, Omar Alkhuder, Ruslan E. Asfin, Peter M. Tolstoy
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Improved thermoelectric efficiency of Sb2Si2Te6 through yttrium-induced nanocompositing Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-09 Kivanc Saglik, Xian Yi Tan, Jinfeng Dong, Ady Suwardi, Xizu Wang, Jianwei Xu, Qiang Zhu, Hongfei Liu, Jing Cao, Qingyu Yan
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Comparative study of electron transport through aromatic molecules on gold nanoparticles: insights from soft X-ray spectroscopy of condensed nanoparticle films versus flat monolayer films Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Shogo Tendo, Akinobu Niozu, Kakuto Yoshioka, Masataka Tabuse, Jun-ichi Adachi, Hirokazu Tanaka, Shin-ichi Wada
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An ab initio study of the rovibronic spectra of CH Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Zhenlu Hou, Linhua Liu
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Expression of concern: Localized electropolymerization on oxidized boron-doped diamond electrodes modified with pyrrolyl units Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Paolo Actis, Mael Manesse, Carolina Nunes-Kirchner, Gunther Wittstock, Yannick Coffinier, Rabah Boukherroub, Sabine Szunerits
Expression of concern for ‘Localized electropolymerization on oxidized boron-doped diamond electrodes modified with pyrrolyl units’ by Paolo Actis et al., Phys. Chem. Chem. Phys., 2006, 8, 4924–4931, https://doi.org/10.1039/B611735J.
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αnhm-GeSe: a multifunctional semiconductor combining auxeticity and piezoelectricity Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Jiajun Zhu, Heyun Zhao, Wanbiao Hu
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Acoustic shock wave-induced superheating-assisted dynamic recrystallization – a case study of D-tartaric acid Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Sivakumar Aswathappa, Lidong Dai, Sahaya Jude Dhas Sathiyadhas, Raju Suresh Kumar
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Ammonia electro-oxidation on nickel hydroxide: phases, pH and poisoning Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-02 Inbal Offen-Polak, Hilla Ayali Aviram, Adan Hijaze, Thierry K. Slot, David Eisenberg
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Correction: Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 Katarina Ćeranić, Branislav Milovanović, Milena Petković
Correction for ‘Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap’ by Katarina Ćeranić et al., Phys. Chem. Chem. Phys., 2023, 25, 32656–32665, https://doi.org/10.1039/D3CP03991A.
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Superior conductive 1D and 2D network structured carbon-coated Ni-rich Li1.05Ni0.88Co0.08Mn0.04O2 as high-ion-diffusion cathodes for lithium-ion batteries Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 Sungmin Na, Junwoo Park, Hyunjin An, Seonhwa Lee, Byongyong Yu, Kwangjin Park
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Doped hexa-peri-hexabenzocoronene as anode materials for lithium- and magnesium-ion batteries Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-04 Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Bicheng Yan, Shuyu Sun
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Recent progress in doping engineering of perovskite oxides for photocatalytic green hydrogen production via water splitting Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Jieding Wei, Manman Shi, Shuo Wang, Yucheng Huang
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First-principles study of the hydrogen storage properties of Irida-graphene Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Yanhong Sun, Yuhong Chen, Menglin Yang, Kun Zhou, Jialin Sun, Kongyang Zhao, Lai Xu
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Defect dependent electronic properties of two-dimensional transition metal dichalcogenides (2H, 1T, and 1T′ phases) Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Berna Akgenc Hanedar, Mehmet Cengiz Onbaşlı
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Pressure-induced polymerization of 1,4-difluorobenzene towards fluorinated diamond nanothreads Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-06 Guangwei Che, Yunfan Fei, Xingyu Tang, Zilin Zhao, Takanori Hattori, Jun Abe, Xiaoge Wang, Jing Ju, Xiao Dong, Yajie Wang, Kuo Li, Haiyan Zheng
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Phosphorus-based heterojunction tunnel field-effect transistors: from atomic insights to circuit renovations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 Amir Khodabakhsh, Amir Amini, Arman Afzal
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An orbital-overlap complement to σ-hole electrostatic potentials Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 Arshad Mehmood, Benjamin G. Janesko
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Power-dependent and ultrafast spectroscopic studies of Ag ion-doped colloidal CdSe nanoplatelets Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 Soubhik Ghosh, Anusri Medda, Deepesh Kalauni, Amitava Patra
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Unveiling the molecular mechanism of Mn and Zn-catalyzed Ullmann-type C–O cross-coupling reactions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 C. Rajalakshmi, Parvathi Santhoshkumar, Lydia Elizabeth Mathews, Ann Miriam Abraham, K. R. Rohit, Gopinathan Anilkumar, Vibin Ipe Thomas
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Urea hydrogen-bond donor strengths: bigger is not always better Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-12-05 Celine Nieuwland, Angelina N. van Dam, F. Matthias Bickelhaupt, Célia Fonseca Guerra
更新日期：2024-12-20
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