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CuO nanostructure-decorated InGaN nanorods for selective H2S gas detection Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-16 Chandrakalavathi Thota, C. Gangadhara, Dhanalakshmi Radhalayam, Ramu Singiri, Na-Hyun Bak, Paruchuri Kondaiah, C. Ningappa, Reddeppa Maddaka, Moon-Deock Kim
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Multiple coherent amplitude modes and exciton–phonon coupling in quasi-one-dimensional excitonic insulator Ta2NiSe5 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-15 Yaohua Jiang, Yang Mi, Jia Guo, Zixuan Wang, Ning Zhang, Bo Liu, Sheng-Nian Luo
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Enhancing the combustion of nAl with AlF3 coating: gas–solid reaction mechanism for reducing combustion agglomeration of Al powder Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-15 Chen Shen, Shi Yan, Jie Yao, Hui Ren, Xueyong Guo, Jianxin Nie, Yapeng Ou, Qingjie Jiao, Yunjun Luo
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On the brink of self-hydration: the water heptadecamer Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Bernd Hartke
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Reproducibility and stability of silane layers in nanoconfined electrochemical systems Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Dominik Duleba, Shekemi Denuga, Robert P. Johnson
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Carrier mobility and optical properties of a type-II GaSe/ZnS heterostructure as a photocatalyst: a first-principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Yongqiang Ma, Aida Bao, Xin Guo, Jie Wang
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Molecular phosphorescence enhancement by the plasmon field of metal nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Niyazbek Kh. Ibrayev, Rashid R. Valiev, Evgeniya V. Seliverstova, Evgeniya P. Menshova, Rinat T. Nasibullin, Dage Sundholm
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Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies? Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Amir Karton
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Reaction rate constant: a theoretical description from local temperature Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Saba Valatoon, Mojtaba Alipour
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Tight-binding model predicts exciton energetics and structure for photovoltaic molecules Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Vishal Jindal, Mohammed K. R. Aldahdooh, Enrique D. Gomez, Michael J. Janik, Scott T. Milner
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High-temperature spectra of the PNO molecule based on robust first-principles methods Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Guangan Chen, Zhi Qin, Linhua Liu
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Hot carrier creation in a nanoparticle dimer-molecule composite Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Junais Habeeb Mokkath
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Enhancement of magnetism by tailoring synthesis conditions in electron-doped superconducting nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Muhammad Fadhil Falhan, Suci Winarsih, Rosaldi Pratama, Muhammad Abdan Syakuur, Utami Widyaiswari, Anita Eka Putri, Risdiana
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s valence electrons in cations of metal oxides serving as descriptors for electron and hole polarons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Junyan Tao, Taifeng Liu
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Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Zaifu Jiang, Peixin Fu, Meicheng Chen, Chen Chen, Bole Chen, Wei Dai, Kewei Ding, Cheng Lu
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Transmission line revisited – the impedance of mixed ionic and electronic conductors Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Andreas E. Bumberger, Andreas Nenning, Juergen Fleig
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Isomer-specific photofragmentation of C3H3+ at the carbon K-edge Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Simon Reinwardt, Patrick Cieslik, Ticia Buhr, Alexander Perry-Sassmannshausen, Stefan Schippers, Alfred Müller, Florian Trinter, Michael Martins
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A two-dimensional covalent organic framework with single-atom manganese for electrochemical NO reduction: a computational study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Jing Yu, Yu Wang, Yafei Li
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Theoretical study of transition metal-doped β12 borophene as a new single-atom catalyst for carbon dioxide electroreduction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Hongjie Huang, Mingyao Chen, Rongxin Zhang, Yuxuan Ding, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Zhigang Ge, Hongtao Jiang, Minhong Xu, Yangang Wang, Yongyong Cao
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Mixture of hydrogen and methane under planetary interior conditions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Argha Jyoti Roy, Armin Bergermann, Mandy Bethkenhagen, Ronald Redmer
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Anti-plasticizing effect of water on prilocaine and lidocaine – the role of the hydrogen bonding pattern Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Xiaoyue Xu, Holger Grohganz, Thomas Rades
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Exploring tunneling ESEEM beyond methyl groups in nitroxides at low temperatures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Andrea Eggeling, Thacien Ngendahimana, Gunnar Jeschke, Gareth R. Eaton, Sandra S. Eaton
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Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Alex-Adrian Farcaş, Attila Bende
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Ga and In-based hybrid halide perovskites as an alternative to Pb: a first principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Tridip Chutia, Tanmoy Kalita, Uddipana Saikia, Dhruba Jyoti Kalita
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Photophysical analysis of dual fluorescence and phosphorescence emissions observed for semi-aliphatic polyimides at lower temperatures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Mayuko Nara, Eisuke Fujiwara, Aurimas Vyšniauskas, Vidmantas Gulbinas, Shinji Ando
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Resilience of Hund's rule in the chemical space of small organic molecules Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Atreyee Majumdar, Raghunathan Ramakrishnan
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Encapsulation of charged halogens by the 512 water cage Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Sara Gómez, Elizabeth Flórez, Nancy Acelas, Chiara Cappelli, Cacier Hadad, Albeiro Restrepo
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Density functional theory study of the electronic and optical properties of pentagraphyne nanotubes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Jyotirmoy Deb, N. Bedamani Singh, Utpal Sarkar
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Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Artem A. Mikhailov, Axel Gansmüller, Krzysztof A. Konieczny, Sébastien Pillet, Gennadiy Kostin, Peter Klüfers, Theo Woike, Dominik Schaniel
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On the nature of sub-THz continuum absorption in CO2 gas, its mixture with Ar, and in pure water vapor Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 T. A. Galanina, A. O. Koroleva, I. S. Amerkhanov, E. A. Serov, M. A. Koshelev, M. Yu. Tretyakov, D. N. Chistikov, A. A. Finenko, A. A. Vigasin
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New insight into the role of the self-assembly of heteroatom compounds in heavy oil viscosity enhancement Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-05 Jichao Fang, Bingyu Ji, Xueyu Wang, Shideng Yuan, Haiying Yu
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Two-dimensional Mo1−xB2 with ordered metal vacancies obtained for advanced thermoelectric applications based on first-principles calculations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-05 Jie Pu, Ziyu Hu, Xiaohong Shao
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Time-resolved keto–enol tautomerization of the medicinal pigment curcumin Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-04 Mandy H. M. Leung, Matthew A. Addicoat, Stephen F. Lincoln, Gregory F. Metha, Tak W. Kee
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Footprints of atomic-scale features in plasmonic nanoparticles as revealed by electron energy loss spectroscopy Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Mattin Urbieta, Marc Barbry, Peter Koval, Alberto Rivacoba, Daniel Sánchez-Portal, Javier Aizpurua, Nerea Zabala
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Fabrication of polycrystalline phosphorus-doped diamond electrodes from red phosphorus Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Tomokiyo Moriguchi, Mai Tomisaki, Susumu Sato, Jin Nakamura, Hideaki Yamada, Yasuaki Einaga
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Mechanistic understanding of the thermal-assisted photocatalytic oxidation of methanol-to-formaldehyde with water vapor over Pt/SrTiO3 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Michel Deitermann, Takuma Sato, Yannik Haver, Alexander Schnegg, Martin Muhler, Bastian Timo Mei
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Ab initio calculation of magnetic anisotropy and thermal spin transition in the variable temperature crystal conformations of [Co(terpy)2]2+ Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Moromi Nath, Shalini Joshi, Sabyashachi Mishra
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A molecular beam study of CO oxidation on Pd clusters supported on alumina: the effect of cluster size Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Georges Sitja, Claude R. Henry
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Designing potentially singlet fission materials with an anti-Kasha behaviour Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solá
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Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Ruomeng Li, Ya-Ke Li, Jianzhi Xu, Gao-Lei Hou
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Contactless analysis of surface passivation and charge transfer at the TiO2–Si interface Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Ramsha Khan, Xiaolong Liu, Ville Vähänissi, Harri Ali-Löytty, Hannu P. Pasanen, Hele Savin, Nikolai V. Tkachenko
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Exploring the structure and hydrogen storage capacity of CeHn0/+ clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 H. H. Zhao, S. J. Huang, X. S. Li, W. W. Yu, Y. W. Fu, Y. Liu, H. Y. Wang
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A regulation strategy of self-assembly molecules for achieving efficient inverted perovskite solar cells Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-02 Pu-An Lin, Bo Yang, Changqing Lin, Zhenghui Fan, Yu Chen, Wenfeng Zhang, Bing Cai, Jie Sun, Xiaojia Zheng, Wen-Hua Zhang
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Incorporating solvent effects in DFT: insights from cation exchange in faujasites Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-02 An T. Ta, Ayoub Daouli, R. Seaton Ullberg, Eric Fonseca, Vanessa Proust, Agnès Grandjean, Richard G. Hennig, Hans-Conrad zur Loye, Michael Badawi, Simon R. Phillpot
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Topology and giant circular dichroism of enantiomorphic Kagome bands in a designed covalent organic framework Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-02 Quan Gao, Lei Yang, Zhikuan Wang, Dongmei Li, Bin Cui, Desheng Liu
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Achieving high-capacity aqueous supercapacitors via anion-doped construction of dual redox centers in NixCo1−xSeO3 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-02 Tao Li, Jinyue Song, Hongguang Fan, Yanpeng Wang, Yusheng Luo, Chenchen Shao, Qingping Li, Wei Liu
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Extension of nature's NIR-I chromophore into the NIR-II region Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Kittipan Siwawannapong, James R. Diers, Nikki Cecil M. Magdaong, Phattananawee Nalaoh, Christine Kirmaier, Jonathan S. Lindsey, Dewey Holten, David F. Bocian
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Ultrafast hydrogen production in boron/oxygen-codoped graphitic carbon nitride revealed by nonadiabatic dynamics simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Huijuan Yang, Rongliang Wu, Wei Li, Jin Wen
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Lattice thermal conductivity and mechanical properties of the single-layer penta-NiN2 explored by a deep-learning interatomic potential Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Pedram Mirchi, Christophe Adessi, Samy Merabia, Ali Rajabpour
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Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Qian Wang, Dage Sundholm, Jürgen Gauss, Tommaso Nottoli, Filippo Lipparini, Shota Kino, Shusaku Ukai, Norihito Fukui, Hiroshi Shinokubo
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One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Karen Dos Santos, Alessio Bartocci, Natacha Gillet, Sandrine Denis-Quanquin, Amandine Roux, Eugene Lin, Zeren Xu, Raphael Finizola, Pauline Chedozeau, Xi Chen, Cédric Caradeuc, Mathieu Baudin, Gildas Bertho, François Riobé, Olivier Maury, Elise Dumont, Nicolas Giraud
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A high-performance electrocatalyst via graphitic carbon nitride nanosheet-decorated bimetallic phosphide for alkaline water electrolysis Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Zehra Kayış, Duygu Akyüz
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Revealing the impact of thermal annealing on the perovskite/organic bulk heterojunction interface in photovoltaic devices Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Peng Chen, Xinyuan Ma, Zhiyu Wang, Nan Yang, Jianwen Luo, Ke Chen, Pengyi Liu, Weiguang Xie, Qin Hu
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Width effects on bilayer graphene nanoribbon polarons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 André Lima Logrado, Tiago de Sousa Araújo Cassiano, Wiliam Ferreira da Cunha, Ricardo Gargano, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
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Entropy-ruled nonequilibrium charge transport in thiazolothiazole-based molecular crystals: a quantum chemical study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 M. Pavalamuthu, K. Navamani
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Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Mohsen Doust Mohammadi, Somnath Bhowmick, Anne Maisser, Andreas Schmidt-Ott, George Biskos
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Fe3O4-modified FeCl3/graphite intercalation compound confinement architecture for unleashing the high-performance anode potential of lithium-ion batteries Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Kai Zhou, Baiyu Guo, Jun Ma, Siyu Cui, Yuying Bao, Tao Wang, Hailong Qiu, Di Jin
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Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale, Frank De Proft, Paul Geerlings
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Can we quantitatively evaluate the mutual impacts of intramolecular metal–ligand bonds the same as intermolecular noncovalent bonds? Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Samaneh Sanei Movafagh, Sadegh Salehzadeh
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Manifestation of site energy landscapes for ion transport in borate glasses Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Victor H. Gunawan, Martin Schäfer, Karl-Michael Weitzel