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How lithium-ion batteries work conceptually: thermodynamics of Li bonding in idealized electrodes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-10 Sam H. Finkelstein, Marco Ricci, Tom Bötticher, Klaus Schmidt-Rohr
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Synthesis, crystal structure analysis, computational modelling and evaluation of anti-cervical cancer activity of novel 1,5-dicyclooctyl thiocarbohydrazone Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-10 Soni Shukla, Prince Trivedi, Delna Johnson, Pulkit Sharma, Abhinav Jha, Habiba Khan, Vijay Thiruvenkatam, Monisha Banerjee, Abha Bishnoi
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Experimental investigation and thermodynamic modelling assessment of the AECl2–NdCl3 (AE = Sr, Ba) systems Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-09 D. C. Alders, D. J. Cette, R. J. M. Konings, A. L. Smith
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Theoretical study of piezoelectric and light absorption properties, and carrier mobilities of Janus TiPX (X = F, Cl, and Br) monolayers Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-09 Tong-Tong Yan, Guo-Xiang Zhou, Xiao-Long Jiang, Xu-Chen Qin, Jia Li
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Variation of topological surface states of nodal line semimetal MgB2 resulting from adsorption of hydrogen, hydroxide, and water molecules Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-09 Pangdong Zhu, Kun Bu, Ruzhi Wang, Changhao Wang
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Cyclopentene and cyclopentadiene formation in isoprene pyrolysis Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-03 Edgar White Buenger, Andras Bodi, Maxi A. Burgos-Paci, Paul M Mayer
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Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-04 Henning Windeck, Fabian Berger, Joachim Sauer
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Rational design of anthocyanidins-directed near-infrared two-photon fluorescent probes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-04 Xiu-e Zhang, Xue Wei, Wei-Bo Cui, Jin-Pu Bai, Aynur Matyusup, Jing-Fu Guo, Hui Li, Ai-Min Ren
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Dried hybrid imogolite nanotubes as solids with a changeable surface area: an insight into textural properties based on the correlation between nitrogen gas adsorption, immersion calorimetry into water, and small angle X-ray scattering Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-04 Ali Dhaini, Amine Geneste, Fadwa Alfadel Raad, Pierre Picot, Gaelle Martin-Gassin, Benedicte Prelot, Pierre-Marie Gassin, Philippe Trens, Antoine Thill, Jerzy Zajac
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Layered CrO2·nH2O as a cathode material for aqueous zinc-ion batteries: ab initio study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-04 Lu Liu, Zixi He, Binghan Wu, Hongjia Song, Xiangli Zhong, Jinbin Wang, Daifeng Zou, Juanjuan Cheng
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Cooperation between holey N-doped carbon and Ni nanoparticles as an efficient electrocatalyst for the hydrogen evolution reaction Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-04 Wenchong Zhang, Heng Ke, Mixue Gong, Jie Yang, Ningbo Yu, Yanan Xue, Jianzhi Wang, Faquan Yu
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Design and screening of bimetallic catalysts for nitric oxide reduction by CO: a study of kinetic Monte Carlo simulation based on first-principles calculations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-04 Caimu Wang, Renyi Li, Wei Guo
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Experimental and theoretical approach for a better understanding of the mechanisms of adsorption and inhibition of corrosion for carbon steel by thiazolidine derivatives in 1 M HCl medium Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-31 L. Chahir, N. Benzbiria, F. Z. Tahri, M. El Faydy, F. Benhiba, D. Benmessaoud Left, M. Zertoubi, I. Warad, M. Allali, K. Bougrin, A. Zarrouk
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Probing the structure and dynamics of the heterocyclic PAH xanthene and its water complexes with infrared and microwave spectroscopy Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-30 Donatella Loru, Wenhao Sun, Hugo Nootebos, Amanda L. Steber, Piero Ferrari, Melanie Schnell
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Conformational dependence of chemical shifts in the proline rich region of TAU protein Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-30 Johannes Stöckelmaier, Chris Oostenbrink
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Correction: Novel germanene–arsenene and germanene–antimonene lateral heterostructures: interline-dependent electronic and magnetic properties Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-03 Chu Viet Ha, Bich Ngoc Nguyen Thi, Pham Quynh Trang, R. Ponce-Pérez, J. Guerrero-Sanchez, D. M. Hoat
Correction for ‘Novel germanene–arsenene and germanene–antimonene lateral heterostructures: interline-dependent electronic and magnetic properties’ by Chu Viet Ha et al., Phys. Chem. Chem. Phys., 2023, 25, 14502–14510, https://doi.org/10.1039/d3cp00828b.
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Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-03 Bienfait K. Isamura, Paul L. A. Popelier
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Electrical nature of randomly oriented low-dimensional structural hybrids of carbon Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-03 Sonia Saini, Kuntala Bhattacharjee, Girish M. Gouda
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Correction: Polymer mechanochemistry: from single molecule to bulk material Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-03 Qifeng Mu, Jian Hu
Correction for ‘Polymer mechanochemistry: from single molecule to bulk material’ by Qifeng Mu et al., Phys. Chem. Chem. Phys., 2024, 26, 679–694, https://doi.org/10.1039/D3CP04160C.
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NIR-triggered upconversion and sensitized NIR-emission in Yb-based Eosin Y lake doped latex nanoparticles Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-03 Rita B. Cevallos-Toledo, Delia Bellezza, María González-Béjar, Julia Pérez-Prieto
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Strong anapole–plasmon coupling in dielectric–metallic hybrid nanostructures Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Jingyu Wang, Suze Wu, Weimin Yang, Xiaojun Tian
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CO2 activation by copper oxide clusters: size, composition, and charge state dependence Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-02 Pavol Mikolaj, Barbara Zamora Yusti, László Nyulászi, Joost M. Bakker, Tibor Höltzl, Sandra M. Lang
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Photoisomerization mechanism of iminoguanidinium receptors from spectroscopic methods and quantum chemical calculations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-02 Duy-Khoi Dang, Jeffrey D. Einkauf, Xinyou Ma, Radu Custelcean, Ying-Zhong Ma, Paul M. Zimmerman, Vyacheslav S. Bryantsev
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Promising ferroelectric and piezoelectric response of Cr-doped ZnO nanofiller-incorporated PVDF flexible and laminated nanocomposite system Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-30 Tanmoy Chakraborty, Suman Saha, Dhananjoy Mondal, Subhojit Dutta, Abhik Sinha Mahapatra, Kishan Gupta, Partha Sona Maji, Sukhen Das, Soumyaditya Sutradhar
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An endogenous oxygen self-supplied nanoplatform with GSH-depleted and NIR-II triggered electron–hole separation for enhanced photocatalytic anti-tumor therapy Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-30 Yao Huang, Hanlin Wei, Hui Feng, Fengyu Tian, Qi Zheng, Zhiming Deng
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Excited state electronic structure of dimethyl disulfide involved in photodissociation at ∼200 nm Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-30 Varun Rishi, Neil C. Cole-Filipiak, Krupa Ramasesha, Laura M. McCaslin
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Gold oxide formation on Au(111) under CO oxidation conditions at room temperature Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-29 Sabine Wenzel, Dajo Boden, Irene M. N. Groot
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ANI neural network potentials for small molecule pKa prediction Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-29 Ross James Urquhart, Alexander van Teijlingen, Tell Tuttle
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Uncovering chemical homology of superheavy elements: a close look at astatine Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-29 Yuriy A. Demidov, Alexander A. Shalaevsky, Alexander V. Oleynichenko, Alexander A. Rusakov
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Elucidating gas–surface interactions relevant to atmospheric particle growth using combined temperature programmed desorption and temperature-dependent uptake Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Kristen N. Johnson, Yixin Li, Michael J. Ezell, Pascale S. J. Lakey, Manabu Shiraiwa, Barbara J. Finlayson-Pitts
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Proton-coupled electron transfer at a mis-metalated zinc site detected with protein charge ladders Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Mayte Gonzalez, Matthew J. Guberman-Pfeffer, Jordan C. Koone, Chad M. Dashnaw, Travis J. Lato, Bryan F. Shaw
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Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Martin T. Peschel, Jörg Kussmann, Christian Ochsenfeld, Regina de Vivie-Riedle
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Fulminic acid: a quasibent spectacle Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Ashley M. Allen, Laura N. Olive, Patricia A. Gonzalez Franco, Shiblee R. Barua, Wesley D. Allen, Henry F. Schaefer
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Dirhodium(II) complex catalyzed dehydrosilylation of styrenes: theoretical investigations on the mechanism, selectivity, and ligand effects Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Ziying Zhong, Qingzhong Li, Xiaoyan Li
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Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-28 Rodolphe Pollet, Jean-Pierre Dognon, Patrick Berthault
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Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Guozheng Wu, Chao Li, Dong Wang, Song Gao, Haijun Guo, Wenya Chen, Shijing Guo, Jiaran Xiong, Yue Che
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Size-dependent acidity of aqueous nano-aerosols Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Wanrong Song, Shaoxun Guo, Hui Li
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Surface accumulation and acid–base equilibrium of phenol at the liquid–vapor interface Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-23 Clemens Richter, Rémi Dupuy, Florian Trinter, Tillmann Buttersack, Louisa Cablitz, Shirin Gholami, Dominik Stemer, Christophe Nicolas, Robert Seidel, Bernd Winter, Hendrik Bluhm
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Size-dependent shock response mechanisms in nanogranular RDX: a reactive molecular dynamics study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-22 Xiaona Huang, Chunliang Ji, Xiaoxia Ma, Lixiao Hao, Feng Guo, Guangcheng Yang, Jichun Huang, Yushi Wen, Zhiqiang Qiao
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H-assisted CO2 dissociation on PdnPt(4−n)/In2O3 catalysts: a density functional theory study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-22 Xiaowen Wang, Jiaying Pan, Haiqiao Wei, Wenjia Li, Jun Zhao, Zhen Hu
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Conditions under which a natural iterative method for calculating the orientation distribution of rodlike particles decreases the free energy at each step Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Alan E. Berger
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An organic cathode for low-temperature processed, flexible ternary organic solar cells with high-performance Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Xia Liu, Lei Wang, Xi Liu, Shuangcui Li, Zhihai Liu, Ping Chen
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Ab initio treatment of molecular Coster–Kronig decay using complex-scaled equation-of-motion coupled-cluster theory Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz, Thomas-C. Jagau
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High-resolution infrared spectra and rovibrational analysis of the ν12 band of propylene oxide Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Karel Vávra, Eileen Döring, Jan Jakob, Fabian Peterß, Matin Kaufmann, Pascal Stahl, Thomas F. Giesen, Guido W. Fuchs
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Intramolecular hydrogen-atom tunneling in matrix-isolated heterocyclic compounds: 2-thiouracil and its analogues Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Hanna Rostkowska, Leszek Lapinski, Maciej J. Nowak
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Crystal structure prediction and property calculation of copper–oxygen compounds using innovative search software from first principles Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Jinrong Huo, Kai Zhang, Pengfei Liu, Haocong Wei, Chaozheng He
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Metal–ligand delocalization of iron and cobalt porphyrin complexes in aqueous solutions probed by soft X-ray absorption spectroscopy Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Masanari Nagasaka, Shota Tsuru, Yasuyuki Yamada
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A first-principles study of the electronic structure and point defects in higher manganese silicide Mn4Si7 Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Jun Chai, Guangshu Li, Mingping He, Hangjia Shen
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Enhanced oxygen evolution reaction activity on two-dimensional vdW ferromagnetic Cr2Ge2Te6 through synergism between two active sites Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-27 Zongxiang Kang, Wei Su, Qiuhong Li, Jingguo Hu, Jing Pan
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Formation of methylglyoxal (CH3C(O)CHO) in interstellar analog ices – a key intermediate in cellular metabolism Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-26 Jia Wang, Joshua H. Marks, Evgenia A. Batrakova, Sergey O. Tuchin, Ivan O. Antonov, Ralf I. Kaiser
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Machine-learning to predict anharmonic frequencies: a study of models and transferability Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-26 Jamoliddin Khanifaev, Tim Schrader, Eva Perlt
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Unveiling the strain-sensitive thermal transport properties of chlorinated diamane Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-26 Tingting Zhang, Liyan Zhu
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Theoretical study of electrochemical reduction of CO2 to CO using a nickel-N4-Schiff base complex Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-26 Wilasinee Santiwarodom, Pavee Apilardmongkol, Thanawit Kuamit, Vudhichai Parasuk
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Exploring the characteristic “plug-in” configuration of an adsorbed starburst molecule Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-26 Xiaoyu Hao, Yan Li, Teng Zhang, Mengmeng Niu, Huixia Yang, Jingsi Qiao, Cesare Grazioli, Ambra Guarnaccio, Liwei Liu, Quanzhen Zhang, Carla Puglia, Yeliang Wang
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A unified evaluation descriptor for π-bridges applied to metalloporphyrin derivatives Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-24 Meng-Tian Han, Liu Wu, Jian-Ping Wang, Ming-Yue Sui, Guang-Yan Sun
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Enhanced deep potential model for fast and accurate molecular dynamics: application to the hydrated electron Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-23 Ruiqi Gao, Yifan Li, Roberto Car
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Correction: Visualizing and characterizing excited states from time-dependent density functional theory Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-23 John M. Herbert
Correction for ‘Visualizing and characterizing excited states from time-dependent density functional theory’ by John M. Herbert et al., Phys. Chem. Chem. Phys., 2024, 26, 3755–3794, https://doi.org/10.1039/D3CP04226J.
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Two-dimensional bilayer blue phosphorus Dirac-like material: a multi-orbital tight-binding investigation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-19 Amine Benhaij, Omar Mounkachi
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Probing conformational dynamics of EGFR mutants via SEIRA spectroscopy: potential implications for tyrosine kinase inhibitor design Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-19 Emiliano Laudadio, Federica Piccirilli, Henrick Vondracek, Giovanna Mobbili, Marta S. Semrau, Paola Storici, Roberta Galeazzi, Elena Romagnoli, Leonardo Sorci, Andrea Toma, Vincenzo Aglieri, Giovanni Birarda, Cristina Minnelli
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Extensive reference set and refined computational protocol for calculations of 57Fe Mössbauer parameters Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-08-23 Golokesh Santra, Frank Neese, Dimitrios A. Pantazis
更新日期：2024-09-05
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