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Predicting and interpreting EPR spectra of POPC lipid bilayers with transmembrane α-helical peptides from all-atom molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-14 Andrea Catte, Vasily S. Oganesyan
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Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan, Phys. Chem. Chem. Phys., 2025, 27, DOI: 10.1039/D4CP02863E Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-14 Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solà
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Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour” by R. Pino-Rios, R. Báez-Grez, D. W. Szczepanik, and M. Solá, Phys. Chem. Chem. Phys., 2024, 26, 15386 Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-14 Komal Jindal, Atreyee Majumdar, Raghunathan Ramakrishnan
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A new approach to a first order irreversible homogeneous chemical reaction followed by an electrochemical process (CiE mechanism): theory, simulation and application Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-11 Rafael A. L. Chioquetti, Raphael P. Bacil, Silvia H. P. Serrano
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Rational design of surface termination of Ti3C2T2 MXenes for lithium-ion battery anodes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-13 Meng Tian
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Energy decomposition analysis for excited states: an extension based on TDDFT Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-10 Florian Kreuter, Ralf Tonner-Zech
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Role of explicit solvation and level of theory in predicting the aqueous reduction potential of carbonate radical anion by DFT Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-12 Michael R. Dooley, Shubham Vyas
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Novel Cs2AuIMIIIF6 (M = As, Sb) double halide perovskites: sunlight and industrial waste heat management device applications Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-12 Shuaib Mahmud, Usama Ahmed, Md. Atik Uz Zaman Atik, Md. Mukter Hossain, Md. Mohi Uddin, Md. Ashraf Ali
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Correction: Effects of pressure and temperature on topological electronic materials X2Y3 (X = As, Sb, Bi; Y = Se, Te) using first-principles Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-12 Le Fang, Chen Chen, Xionggang Lu, Wei Ren
Correction for ‘Effects of pressure and temperature on topological electronic materials X2Y3 (X = As, Sb, Bi; Y = Se, Te) using first-principles’ by Le Fang et al., Phys. Chem. Chem. Phys., 2023, 25, 20969–20978, https://doi.org/10.1039/D3CP01951A.
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Preparation of high-performance quasi-two-dimensional (Q-2D) perovskite solar cells by fluorinated benzylamine groups at different substitution positions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-12 Longtao Du, Jianhua Liao, Kegui Li, Yuge Chang, Qiang Huang, Xiaoyan Gan, Liling Guo, Hanxing Liu
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Computer-aided design of triazolo-cages as anion receptors Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-12 Minwei Che, Sibali Debnath, Amar H. Flood, Krishnan Raghavachari
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Atomic insights into the ion-conducting channels of poly(arylene piperidinium) anion exchange membranes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-12 Weiwen Pu, Zhaoru Sun
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Correction: Symmetry-breaking charge transfer and intersystem crossing in copper phthalocyanine thin films Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-11 Esther del Pino Rosendo, Okan Yildiz, Wojciech Pisula, Tomasz Marszalek, Paul W. M. Blom, Charusheela Ramanan
Correction for ‘Symmetry-breaking charge transfer and intersystem crossing in copper phthalocyanine thin films’ by Esther del Pino Rosendo et al., Phys. Chem. Chem. Phys., 2023, 25, 6847–6856, https://doi.org/10.1039/D2CP05240G.
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Molecular-level insight into ciprofloxacin adsorption on goethite: I. Approach and non-specific binding Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-07 Sébastien Le Crom, Jean-François Boily
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In2F2 monolayer: a new class of two-dimensional materials with negative Poisson's ratio and topological phase Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-10 Shahram Yalameha, Javad Zahmatkesh, Fatemeh Zamanian, Zahra Nourbakhsh
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Exploring the physical properties of the new MoX6 (X = Cl or Br) materials Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-10 A. Jabar, N. Maaouni, S. Benyoussef, L. Bahmad
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pH-dependent reactivity of water at MgO(100) and MgO(111) surfaces Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-10 Narendra M. Adhikari, Piotr Zarzycki, Zheming Wang, Kevin M. Rosso
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Self-powered photodetector of GaN/Sc2CCl2 heterojunction with high carrier mobility and polarization sensitivity Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-10 Guoqing Zhang, Zhen Cui, Aming Song, Shuang Zhang, Lu Wang
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Molecular dynamics simulation on the role of CL5D in accelerating the product dissociation of SIRT6 Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-10 Hao Rao, Ting Yang, Yue Wang, Junwen Fei, Li-Hua Bie, Jun Gao
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Magnetic quantum phase transition extension in strained P-doped graphene Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-07 Natalia Cortés, J. Hernández-Tecorralco, L. Meza-Montes, R. de Coss, Patricio Vargas
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Efficient photocatalytic hydrogen production by employing a graphdiyne/NH2-MIL-88B(Fe) composite Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-07 Ziyu Li, Mei Li, Rongsheng Xu, Zhiliang Jin
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Showcasing physical chemistry research in Australia and New Zealand – a vital nexus of innovation and opportunity Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-07 Sarah L. Masters, Lars Goerigk
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Investigations of the structural, electronic, and optical properties of Ti3XC2 (X = Ge, Pb, or Bi) by DFT Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-06 Haider Hussain, Zulfiqar Ali Shah, Syed Zafar Ilyas, Abdul Shakoor, Zawar Hussain
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The role of the metal in metal/MoS2 and metal/Ca2N/MoS2 interfaces Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-06 Adrian F. Rumson, Mohammad Rafiee Diznab, Jesse Maassen, Erin R. Johnson
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Thermodynamic origin of fenugreek phytochemical binding to the ASC pyrin domain for inflammation inhibition Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-06 Avinash Garg, Ananya Debnath
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Local order, disorder, and everything in between: using 91Zr solid-state NMR spectroscopy to probe zirconium-based metal–organic frameworks Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-06 Wanli Zhang, Bryan E. G. Lucier, Vinicius Martins, Tahereh Azizivahed, Ivan Hung, Yijue Xu, Zhehong Gan, Amrit Venkatesh, Tian Wei Goh, Wenyu Huang, Aaron J. Rossini, Yining Huang
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Orbital contributions to the magnetic shielding of cyclo[2n]carbons (n = 3–12) Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-05 Marija Baranac-Stojanović
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Structure, stability and electronic properties of two-dimensional monolayer noble metals with triangular lattices: Cu, Ag, and Au Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-05 Zhefeng Wang, Kai Chen, Youmin Xu, Zengjie Wang, Lingbao Kong, Songyou Wang, Wan-Sheng Su
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First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-04 Yilong Zhou, S. O. Kucheyev, Liwen F. Wan
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Computational insights into asymmetric cross-aldol carboligation in choline chloride/ethylene glycol deep eutectic solvents Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-04 Yan Zhang, Yong Sheng Yang, Shi Jia Zhao, Cui Wei, Ning Zou, Ying Xue, Wen Jun Zhou
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Direct route of ultrafast charge-pair generation upon below-band-gap excitation in P3HT: effect of external electric field Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-04 Debkumar Rana, Ayush Kant Ranga, Arnulf Materny
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Click and shift: the effect of triazole on solvatochromic dyes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-04 Jean Rouillon, Carlos Benitez-Martin, Morten Grøtli, Joakim Andréasson
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Neighbouring Cu–B6 electron reservoirs in α-borophene promote long-range C–C coupling to generate C2 products from CO2 Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-04 Hongguang Wang, Peiyao Bai, Yiming Ren, Shilin Wei, Lang Xu
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Structural features of sodium- and halogen-containing fluorite-like rare-earth molybdates Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-03 Alexander M. Antipin, Ekaterina I. Orlova, Ekaterina S. Smirnova, Maria P. Trukhacheva, Timofei A. Sorokin, Ekaterina V. Sidorova, Elena P. Kharitonova, Nikolay V. Lyskov, Natalia E. Novikova, Vasiliy O. Yapaskurt, Natalia I. Sorokina, Olga A. Alekseeva, Valentina I. Voronkova
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Conversion of methanol at copper clusters on TiO2(110) and SiOx: direct dehydrogenation vs. partial oxidation and influence of cluster size and substrate Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-03 Maximilian Grebien, Katharina Al-Shamery
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Effect of excited state self-quenching on singlet oxygen photogeneration using nanosheet surface assembled zinc phthalocyanine Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-02-03 Takuya Fujimura, Kazuya Okada, Masatoshi Nishiguchi, Yasuyuki Araki, Takahisa Ikeue, Ryo Sasai
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Determination of the rotational isomerization rate along carbon–carbon single bonds in solution Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-28 Seongchul Park, Hojeong Yoon, Juhyang Shin, Manho Lim
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Aromatic–aromatic interactions and hydrogen bonding in amino acid based ionic liquids Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Wenbo Dong, Patrick R. Batista, Jan Blasius, Barbara Kirchner
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Analyzing the concentration-dependent Soret coefficient minimum in salt solutions: an overview Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Binny A. Rudani, W. J. Briels, Simone Wiegand
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Prediction of activity coefficients by similarity-based imputation using quantum-chemical descriptors Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Nicolas Hayer, Thomas Specht, Justus Arweiler, Dominik Gond, Hans Hasse, Fabian Jirasek
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Navigating the evolution of two-dimensional carbon nitride research: integrating machine learning into conventional approaches Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Deep Mondal, Sujoy Datta, Debnarayan Jana
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Insights into triazole-based energetic material design from decomposition pathways of triazole derivatives Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Sarika Venugopal, Shani Saha, Neeraj Kumbhakarna, Anuj A. Vargeese
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Insights into the mechanism of electrochemical chloride oxidation in ethanol from X-ray photoelectron spectroscopy, quiescent solution voltammetry, and rotating ring-disk electrodes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Ryan D. Van Daele, Siqi Li, Katherine H. Morrissey, Bart M. Bartlett
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Stabilizing protein pharmaceuticals by imidazolium-type zwitterions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-31 Ai Tajiri, Takeru Ishizaki, Takahiro Takekiyo, Kazuaki Ninomiya, Kenji Takahashi, Kosuke Kuroda
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Time-resolved measurements of subpicosecond excited-state lifetimes of high-lying Rydberg states in pyrrole Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-30 Dongyuan Yang, Yuhuan Tian, Yanjun Min, Zhigang He, Guorong Wu, Xueming Yang
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Unusual phase transition mechanism induced by shear strain in Si2BN planar structures and comparison with graphene: an ab initio DFT study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-30 Zacharias G. Fthenakis, Madhu Menon
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Temperature-induced swelling and unwinding of double-stranded DNA Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-30 Tingting Liu, Kai Liu, Xuankang Mou, Shiben Li
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Impact of fluorine-induced effects on co-sensitization systems in dye-sensitized solar cells Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-30 Miao Jiang, Rui Wang, Gongchen Xu, Qing Shangguan, Haoxin Wang, Ming Cheng, Shiguo Sun, Li Zhang, Xichuan Yang
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Correction: Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Matthew Teusner, Uttam Mittal, Martina Lessio, Bernt Johannessen, Jitendra Mata, Neeraj Sharma
Correction for ‘Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries’ by Matthew Teusner et al., Phys. Chem. Chem. Phys., 2023, 25, 21436–21447, https://doi.org/10.1039/D3CP02030D.
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Enhancing organic SCs efficiency with CSi quantum dots in A–π–D architectures Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 S. Insad, H. Ouarrad, L. B. Drissi
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Correction: Structure, dynamic, and free energy analyses of 5-hydroxymethylfurfural in aprotic solvents and imidazolium ionic liquids using all-atom molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Sweta Jha, Praveenkumar Sappidi
Correction for ‘Structure, dynamic, and free energy analyses of 5-hydroxymethylfurfural in aprotic solvents and imidazolium ionic liquids using all-atom molecular dynamics simulations’ by Sweta Jha et al., Phys. Chem. Chem. Phys., 2024, 26, 28417–28430, https://doi.org/10.1039/D4CP02914C.
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Fluctuation-induced extensive molecular transport via modulation of interaction strength Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Changsun Eun
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First-principles study of the effect of Bi content on the photocatalytic performance of bismuth bromide oxide-based catalysts Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Jing Zhang, Yang Liu, Shiheng Xin, Shihe Lin, Xin Zhang, Jiaxin Wang, Xiang Guo, Huichao Zhang, Ashish Kumar, Krishnamoorthy Ramachandran, Vadivel Subramaniam, Hongchao Ma, Fuchun Zhang, Qiang Zhang, Xinghui Liu
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A novel efficient electrochemical sensor for detecting paracetamol contaminants in polluted water using an active electrode from tungsten oxide nanoplates Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Reda Abdel-Hameed, Mohamed S. Elnouby, Hoda F. Zahran, Nagah Abu-Rashed, Ashraf Ashmawy, Eshraqa Ali, Bader Huwaimel, M. Abdallah, Kaseb D. Alanazi, Elbadawy A. Kamoun, Sara M. Younes
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Electronic quenching of sulfur induced by argon collisions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-24 David M. G. Williams, Nicole Weike, Manuel Lara, Kevin M. Dunseath, Alexandra Viel
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1 H isotropic chemical shift metrics for NMR crystallography of powdered molecular organics Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Fatemeh Zakeri, Cory M. Widdifield
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Solvent effects in furofuran lignans revealed by vibrational CD spectroscopy Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Eric Y. Lee, Victor M. S. Sousa, Eloá R. Mestriner, Kalil Bernardino, Isabele R. Nascimento, João M. Batista
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An ab initio approach to investigate the impact of Hubbard U correction on the physical properties of Gd2NiMnO6 double perovskite Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Md. Yasir Arafat, Sweety Akter, Md. Ferdous Shanto, M. J. Hosen, M. D. I. Bhuyan
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First-order non-hysteretic phase transition: a pathway to enhanced magnetocaloric and giant magnetoresistance effects in a Gd–Al alloy Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 Guiquan Yao, Peng Gao, Zonghang Liu, Che Zhang, Guangzhao Wang, Weibin Cui
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Prediction of NMR parameters and geometry in 133Cs-containing compounds using density functional theory Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2025-01-29 N. Manukovsky, N. Vaisleib, M. Arbel-Haddad, A. Goldbourt