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Metal–ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-22 Juliana J. Antonio, Elfi Kraka
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Thermoelectric properties of Bi1−xPbxCu1−xSeO oxyselenides Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-22 Aleksandra Khanina, Andrei Novitskii, Daria Pashkova, Andrei Voronin, Takao Mori, Vladimir Khovaylo
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Magnetism of single-doped paramagnetic tin clusters studied using temperature-dependent Stern–Gerlach experiments with enhanced sensitivity: impact of the diamagnetic ligand field and paramagnetic dopant Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-19 Filip Rivic, Rolf Schäfer
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Effect of point defects on the band alignment and transport properties of 1T-MoS2/2H-MoS2/1T-MoS2 heterojunctions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-18 Yifei Cong, Bairui Tao, Xinzhu Lu, Xiaojie Liu, Yin Wang, Haitao Yin
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Relaxation and diffusion of an ionic plasticizer in amorphous poly(vinylpyrrolidone) Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-18 Lara Röwekamp, Kevin Moch, Merve Seren, Philipp Münzner, Roland Böhmer, Catalin Gainaru
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Optical spectra and exciton radiative lifetimes in bulk transition metal dichalcogenides Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-16 Cesar E. P. Villegas, Enesio Marinho, Pedro Venezuela, Alexandre R. Rocha
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Dynamically tunable multi-band plasmon-induced absorption based on multi-layer borophene ribbon gratings Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-17 Yizhao Pan, Yuchang Li, Fang Chen, Wenxing Yang, Zao Yi
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Understanding the origin of the high thermoelectric figure of merit of Zintl-phase KCaBi Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-17 Sampad Mandal, Atish Ghosh, Pranab Sarkar
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Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl2(PPh3)2(piperidine)] in polymerization via olefin metathesis Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-17 José Antonio de Sousa, José Luiz da Silva Sá, José Walkimar de Mesquita Carneiro, José Milton Elias de Matos
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On-surface polymerization reactions of dibrominated hexaphenylbenzene influenced by densely packed self-assembly Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-15 Hiroaki Ooe, Takashi Yokoyama
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Interactions of graphene with oxidants in a mixed atmosphere: synergistic effects of O2/H2O and O2/CO2 on gasification reactivity and kinetics Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Zeng Liang, Rita Khanna, Kejiang Li, Yunfei Ma, Yuri Konyukhov, Yushan Bu, Jianliang Zhang, Alberto N. Conejo
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Correction: Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-16 Dandan Lu, Breno R. L. Galvão, Antonio J. C. Varandas, Hua Guo
Correction for ‘Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2’ by Dandan Lu et al., Phys. Chem. Chem. Phys., 2023, 25, 15656–15665, https://doi.org/10.1039/D3CP01429K.
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Solvation dynamics on the diffusion timescale elucidated using energy-represented dynamics theory Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-16 Kazuya Okita, Natsuumi Ito, Nozomi Morishita-Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi
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The impact of solvation on the structure and electric field strength in Li+GlyGly complexes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-16 Katharina A. E. Meyer, Etienne Garand
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From skin sensitizers to wastewater: the unknown photo-deactivation process of low-lying excited states of isothiazolinones. A non-adiabatic dynamics investigation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-15 Bruno Bercini de Araújo, Paulo Fernando Bruno Gonçalves
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Systematic analysis of electronic barrier heights and widths for concerted proton transfer in cyclic hydrogen bonded clusters: (HF)n, (HCl)n and (H2O)n where n = 3, 4, 5 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-15 Yuan Xue, Thomas More Sexton, Johnny Yang, Gregory S. Tschumper
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Delving into theoretical and computational considerations for accurate calculation of chemical shifts in paramagnetic transition metal systems using quantum chemical methods Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Md. Ashraful Islam, Andrew J. Pell
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Mechanochemical ignition of self-propagating reactions in equimolar Al–Ni powder mixtures and multilayers Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Maria Carta, Francesco Delogu
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Reactions of gas-phase uranyl formate/acetate anions: reduction of carboxylate ligands to aldehydes by intra-complex hydride attack Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Amanda R. Bubas, Irena J. Tatosian, Anna Iacovino, Theodore A. Corcovilos, Michael J. van Stipdonk
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Refining DIIS algorithms for Si and GaAs solar cells: incorporation of weight regularization, conjugate gradient, and reverse automatic differentiation techniques Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Zhaosheng Zhang, Sijia Liu, Yingjie Zhang
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Correction: Quantifying the ion coordination strength in polymer electrolytes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Rassmus Andersson, Guiomar Hernández, Jonas Mindemark
Correction for ‘Quantifying the ion coordination strength in polymer electrolytes’ by Rassmus Andersson et al., Phys. Chem. Chem. Phys., 2022, 24, 16343–16352, https://doi.org/10.1039/D2CP01904C.
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Electronic and elastic properties of metastable Zr3N4: a joint experimental and theoretical study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Yuhe Liu, Kunlun Wang, Nina Ge, Hui Sun, Bo Dai, Yong Wang
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Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Shuai Chu, Wei Zhai, Lei Ding, Lin Wang, Jie Li, Zhengbo Jiao
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Two-dimensional monolayer C5-10-16: a metallic carbon allotrope as an anode material for high-performance sodium/potassium-ion batteries Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Wen-Chun Wang, Ya-Qun Dai, Tian-Le Zhao, Xiao-Juan Ye, Xiao-Hong Zheng, Ran Jia, Chun-Sheng Liu
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Tofacitinib and peficitinib inhibitors of Janus kinase for autoimmune disease treatment: a quantum biochemistry approach Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-12 Jackson L. Amaral, Naiara C. Lucredi, Victor L. B. França, Samuel J. M. Santos, Francisco F. Maia, Pablo A. Morais, Pedro F. N. Souza, Jurandir F. Comar, Valder N. Freire
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OH-Formation following vibrationally induced reaction dynamics of H2COO Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-11 Kaisheng Song, Meenu Upadhyay, Markus Meuwly
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Homeotropic orientation of an ion-channel forming mesophase induced by nanotemplate wetting Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-11 Jaime J. Hernandez, Denis V. Anokhin, Martin Rosenthal, Xiaomin Zhu, Dimitri A. Ivanov
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Pentacycloundecanylidene and pentacycloundecanone – hyperconjugatively stabilized carbene and ketone Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-11 Jishnu Sai Gopinath, Pattiyil Parameswaran
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Exploring the oxidation behavior of undiluted and diluted iron particles for energy storage: Mössbauer spectroscopic analysis and kinetic modeling Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Jonas Spielmann, Daniel Braig, Antonia Streck, Tobias Gustmann, Carola Kuhn, Felix Reinauer, Alexandr Kurnosov, Oliver Leubner, Vasily Potapkin, Christian Hasse, Olaf Deutschmann, Bastian J. M. Etzold, Arne Scholtissek, Ulrike I. Kramm
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Electronic structure and thermodynamic approaches to the prospect of super abundant vacancies in δ-Pu Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Alexander Muñoz, Ivana Matanovic, Brendan Gifford, Sven Rudin, Troy Holland, Travis Jones
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A wealth of structures for the Ge2H2+ radical cation: comparison of theory and experiment Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Ethan J. Poncelet, Henry F. Mull, Yohannes Abate, Gregory H. Robinson, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer
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Sorting drug conformers in enzyme active sites: the XTB way Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Bun Chan, William Dawson, Takahito Nakajima
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Low field controllable continuous spin switching in the thulium–ytterbium single crystal Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Wencheng Fan, Xiaoxuan Ma, Gang Zhao, Haiyang Chen, Rongrong Jia, Baojuan Kang, Zhenjie Feng, Jun-Yi Ge, Jincang Zhang, Shixun Cao
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High-accuracy experimental determination of photon mass attenuation coefficients of transition metals and lithium fluoride in the ultra-soft energy range Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Pia Schweizer, Yves Ménesguen, Marie-Christine Lépy, Emmanuelle Brackx, Maxime Duchateau, Philippe Jonnard
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Structures, influences, and formation mechanism of planar defects on (100), (001) and (−201) planes in β-Ga2O3 crystals Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Qi Li, Xin Guan, Yu Zhong, Zhitai Jia, Yang Li, Na Lin
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Development of Pd/In2O3 hybrid nanoclusters to optimize ethanol vapor sensing Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Bo Xie, Jian Sun, Aoxue Zhang, Haoyu Qian, Xibing Mao, Yingzhu Li, Wenjing Yan, Changjiang Zhou, Hui-Min Wen, Shengjie Xia, Min Han, Paolo Milani, Peng Mao
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Extreme ultraviolet time-resolved photoelectron spectroscopy of adenine, adenosine and adenosine monophosphate in a liquid flat jet Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Masafumi Koga, Do Hyung Kang, Zachary N. Heim, Philipp Meyer, Blake A. Erickson, Neal Haldar, Negar Baradaran, Martina Havenith, Daniel M. Neumark
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One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
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Prediction of superhard C1+xN1−x compounds with metal-free magnetism and narrow band gaps Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Haiping Wu, Yunhao Zheng, Erjun Kan, Yan Qian
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Two-dimensional half-metals MSi2N4 (M = Al, Ga, In, Tl) with intrinsic p-type ferromagnetism and ultrawide bandgaps Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-10 Yi-min Ding, Yiqi Huo, Gaojing Fang, Luo Yan, Yu Wu, Liujiang Zhou
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Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-05 Ruilin Han, Xiaomin Xue, Peng Li
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In situ 3D X-ray imaging of water distribution in each layer of a membrane electrode assembly of a polymer electrolyte fuel cell Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-04 Hirosuke Matsui, Tomoro Ohta, Takahiro Nakamura, Tomoya Uruga, Mizuki Tada
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The structural, optical and photovoltaic properties of Zn-doped MAPbI2Br perovskite solar cells Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 M. I. Khan, Saddam Hussain, Badriah S. Almutairi, A. Dahshan, Ali Mujtaba, Syed Muhammad Ahmad
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The impact of a dopant atom on the distribution of hot electrons and holes in Au-doped Ag nano-clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Junais Habeeb Mokkath
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New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Mikołaj Martyka, Joanna Jankowska
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Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Maxim N. Brodmerkel, Lars Thiede, Emiliano De Santis, Charlotte Uetrecht, Carl Caleman, Erik G. Marklund
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Enhanced intramolecular charge transfer and near-infrared fluorescence in 4-dimethylamino-chalcone analogues through extended conjugation: synthesis, photophysical properties, and theoretical modelling Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Balqees S. Al-Saadi, A. Ramadan Ibrahim, John Husband, Ahmed H. Ismail, Younis Baqi, Osama K. Abou-Zied
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Distribution of oxygen-containing functional groups on defective graphene: properties engineering and Li adsorption Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Jiang Xiang, Jing Xu, Hongyan Li, Liang Chen, Wei Liu
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Unravelling ionic liquid solvent effects for a non-polar Cope rearrangement reaction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Gavin J. Smith, Spyridon Koutsoukos, Ben Lancaster, Julian Becker, Tom Welton, Patricia A. Hunt
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Probing the thermoelectric properties of aluminium-doped copper iodide Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Tatavarthi Veera Venkata Ramana, Manjusha Battabyal, Santosh Kumar, Dillip K. Satapathy, Ravi Kumar
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Nuclear spin alignment of sodium ions via electric field gradients in phospholipid membranes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Yu Zheng, Quansheng Ren
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Gas-phase electronic spectra of HC2n+1H+ (n = 2–6) chains Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Samuel J. P. Marlton, Chang Liu, Patrick Watkins, Evan J. Bieske
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A kinetic model reveals the critical gating motifs for donor-substrate loading into Actinobacillus pleuropneumoniae N-glycosyltransferase Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Zhiqiang Hao, Qiang Guo, Wenjie Peng, Lin-Tai Da
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Does the active hydrogen atom in the hydantoin anion affect the physical properties, CO2 capture and conversion of ionic liquids? Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Tingting Chen, Zhongyuan Sun, Yujun Guo, Yingjie Xu
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Theoretical study of the nitrogen reduction reaction catalyzed by a B-doped MoO2 six-membered ring Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Shaona Chen, Demiao Fang, Zhangyu Zhou, Zhongxu Dai, Jinjin Shi
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Lithium-ion battery electrode properties of hydrogen boride Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Tatsuya Akiyama, Marina Ukai, Yosuke Ishii, Shinji Kawasaki, Yoshiyuki Hattori
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Metallic Re3O2 with mixed-valence states Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-09 Wenjing Li, Fei Li, Xiaohua Zhang, Jinhui Wu, Guochun Yang
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Quantum simulation of conical intersections Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-08 Yuchen Wang, David A. Mazziotti
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Vibrational synchronization and its reaction pathway influence from an entropic intermediate in a dirhodium catalyzed allylic C–H activation/Cope rearrangement reaction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-08 Anthony J. Schaefer, Daniel H. Ess