RSC – Phys. Chem. Chem. Phys. latest articles
- Discovery of Potential VEGFR-2 Inhibitors from Natural Products by Virtual Screening and Molecular Dynamics Simulation Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03575E, PaperQiong Xie, Mengshi Luo, Mingyan Liu, Yuxin Xie, Di Li, Hongjing Dai, Xiaohua ChenHepatocellular carcinma (HCC) is the most common cancer worldwide and vascular endothelial growth factor receptor-2 (VEGFR-2) is an important target in the development of the inhibitors for the treatment of...The content of this RSS […]Qiong Xie
- Ultra-high absorptivity solar absorber with excellent thermal radiation efficiency based on metal-dielectric stacked structure Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03914A, PaperYan Chen, Xiaoyun Wang, Sili Huang, Shiyi Song, Shan Jun Chen, Jie Hou, Yan XiongMetamaterials hold great promise for application in the field of perfect absorbers due to their remarkable ability to manipulate electromagnetic waves. In this work, a full-spectrum ultra-wideband solar absorber with...The content of this […]Yan Chen
- Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04754K, PaperYingXing ChengIn this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double,...The content of this RSS Feed (c) The Royal Society of ChemistryYingXing Cheng
- Probing the Structural Transformation and Bonding of Metal-Boride Clusters MB3 (M = La, Ta, Re, Ir) Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04358H, PaperXue-Lian Jiang, Xin-Ran Dong, Cong-Qiao Xu, Jun LiTheoretical investigations using the density functional theory (DFT) and ab initio wavefunction theory (WFT) have been performed to understand the geometric and electronic structures, chemical bonding, and structural transformation of...The content of this RSS Feed (c) The Royal Society of […]Xue-Lian Jiang
- Single-atom lead ion adsorption behavior on Ti2CO2 MXene under different electrode potentials Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04169K, PaperKechen Li, Yang Ou, Yongzhi Wang, Jianbo Zhang, Yang ZhouThe electrode potential influences the adsorption behavior of lead ions on Ti2CO2, using an implicit solvation model.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Kechen Li
- Higher stability of nanophase Gd2O3-CeO2 upon 400 KeV Kr+ ions irradiation over bulk: role of defect annealing across grain boundaries Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03775H, PaperWaseem Ul Haq, Vinita Grover, Rakesh R Shukla, Aman Singh, Sanjeev Kumar Srivastava, Shivam Sukhla, S. K. Kedia, Santanu GhoshThe concept of inert matrix fuel (IMF) has been proposed to utilize the energetic value of Pu and transmute minor actinides in nuclear reactors. In order to offset […]Waseem Ul Haq
- Exploring ground-state and ionization potentials of the H2CO...HNO dimers Tháng Một 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04442H, PaperGabriel L. C. de Souza, Kirk A PetersonIn this work, we performed an investigation on the structures and ionization potentials (IPs) of the H2CO...HNO dimer. The ground-state properties of six conformations were explored using the coupled-cluster with...The content of this RSS Feed (c) The Royal Society of […]Gabriel L. C. de Souza
- Comprehensive DFT investigation of small-molecule adsorption on the paradigm M-MOF-74 family of metal–organic frameworks Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP02873B, PaperNazli Jodaeeasl, Shiliang Wang, Anguang Hu, Gilles H. PeslherbeThe design of advanced metal–organic-framework materials is essential for efficient capture of toxic chemicals such as NH3, H2S, NO2 and SO2 to prevent their adverse impact on human health and the environment.To cite this article before page numbers are […]Nazli Jodaeeasl
- A dozen predicted SiGe alloys with low enthalpies and strong absorption of sunlight for photovoltaic applications Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03927K, PaperZehao Lin, Qingyang Fan, Qing Pang, Jin Zhong Zhang, Dangli Gao, Yuling SongWe predicted 12 stable 2–8H stacked SiGe structures with low enthalpies and high absorption via crystal prediction software. We also observed and explored property changes under stress, offering a theoretical basis for optoelectronic application.To cite […]Zehao Lin
- Methyl side-groups control the Ia3d phase in core-non-symmetric aryloyl-hydrazine-based molecules Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03919J, PaperSota Takebe, Nachia Isobe, Taro Udagawa, Yasuhisa Yamamura, Kazuya Saito, Yohei Miwa, Kei Hashimoto, Shoichi KutsumizuControl of the formation of liquid crystalline Ia3d gyroid phases and their nanostructures is critical to advance the materials chemistry based on the structural feature of three-dimensional helical networks. Here,...The content of […]Sota Takebe
- Tuning the Lanthanide Binding Tags for Preferential Actinide Chelation: an all atom Molecular Dynamics study Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04203D, PaperVijayakriti Mishra, Mahesh Sundararajan, Arup K Pathak, Pramilla D Sawant, Tusar BandyopadhyayThe present study focuses on designing mutant peptides derived from the Lanthanide Binding Tag (LBT) to enhance selectivity for trivalent actinide (An³⁺) ions over lanthanides (Ln³⁺) metal ions (M). LBT,...The content of this RSS Feed (c) […]Vijayakriti Mishra
- Cyclic Cooperativity Contributions Determine the Hydrogen Bond Strengths in Molecular Clusters Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04741A, PaperAyush Shivhare, Bharti Dehariya, Shridhar R. Gadre, Milind M. DeshmukhIn a recent communication (Phys. Chem. Chem. Phys., 2024, 26, 21332), we proposed a method for calculating the energy of a hydrogen bond (HB), which is common to two or...The content of this RSS Feed (c) The Royal […]Ayush Shivhare
- Revisiting the in-plane and in-channel diffusion of lithium ions in a solid-state electrolyte at room temperature through neural network-assisted molecular dynamics simulations Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04472J, PaperYao Huang, Dan Zhao, Mingsen Deng, Hujun ShenDeveloping superionic conductor (SIC) materials offers a promising pathway to achieving high ionic conductivity in solid-state electrolytes (SSEs). The Li10GeP2S12 (LGPS) family has received significant attention due to its remarkable ionic...The content of this RSS Feed (c) The Royal Society of […]Yao Huang
- Disappearing and reappearing of structure order in colloidal photonic crystals Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04395B, PaperFeng GAO, Xinyu Jiang, Junjun Qiu, Tong An, Manyao Zhang, Xiaokun Song, Nan Shi, Xiuhong Li, Tongxiang Fan, Qibin ZhaoMechanoresponsive colloidal photonic crystals embedded in elastic solid matrices exhibit tunable optical properties under mechanical force, showing great potential for various applications. However, the response of colloidal crystals […]Feng GAO
- Elaborating H-bonding effect and excited state intramolecular proton transfer of 2-(2-hydroxyphenyl)benzothiazole based D–π–A fluorescent dye Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04141K, PaperXiu-Min Liu, Yin Yu, Shu-Ying Xu, Xue-Hai JuThe effects of the electron-donors, substituent positions and solvent polarity on the fluorescence properties and the ESIPT mechanisms of HBT derivatives were investigated through time-dependent density functional theory (TDDFT) calculations.To cite this article before page numbers are assigned, use the […]Xiu-Min Liu
- Correction: Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4 Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP90008E, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Xiaoqing Yang, Pan Guo, Shunbo Hu, Zhibin Gao, Wenliang Yao, Jinrong Cheng, Samuel Poncé, Baigeng Wang, Wei RenTo cite this article before page numbers are assigned, use the DOI form of citation […]Xiaoqing Yang
- Expansion counteraction effect assisted vanadate with rich oxygen vacancies as a high cycling stability cathode for aqueous zinc-ion batteries Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03410D, PaperXiao-Luan Xie, Yi-Fan Li, Cheng Wang, Dawei Gu, Lei Wang, Qiao Qiao, Yang Zou, Zhi-Yuan Yao, Lin-Jiang Shen, Xiaoming RenIn this study, a novel tunnel structure vanadate NaVO (Na0.4V2O4.96) cathode for aqueous zinc ion batteries (AZIBs), is facilely fabricated by thermal decomposition of polyoxovanadate containing NH4+ ions. […]Xiao-Luan Xie
- The mobility of polypeptide chains in cow femur bones controlled by an electric field Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03754E, PaperFernando Daniel Lambri, Federico Guillermo Bonifacich, Melania Lucila Lambri, Mariel Antonella Lambri, Ricardo Raúl Mocellini, Griselda Irene Zelada, Osvaldo Agustín LambriDMA studies conducted under a high direct electric field are sensitive to the state of denaturation of the collagen in bones. This could be a useful tool […]Fernando Daniel Lambri
- A novel cellulose-derived graphite carbon/ZnO composite by atomic layer deposition as over-wideband microwave absorbents Tháng Một 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04707A, PaperGuangguang Guan, Xiaoqiang Li, Jiebai Li, Meng Chen, Hongpeng Liu, Wenbo Zhang, Jingyuan Wei, Yangtao ZhouIt is a major challenge to obtain broadband microwave absorption (MA) properties using low dielectric or magnetic nanoparticles decorated- carbon composites due to the limited single conductive loss or polarization...The content of […]Guangguang Guan
- First-principles study of CO2 and H2O adsorption on the anatase TiO2(101) surface: effect of Au doping Tháng Một 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03511A, PaperHuan Zhang, Meijun Yin, Shuangli Du, Yitao Li, Jialiang Bai, Haonan Chai, Jun Ren, Mingji DingCO2 and H2O molecules are more likely to be adsorbed at the two-coordinated O atom near the Au atom.To cite this article before page numbers are assigned, use the DOI form of […]Huan Zhang
- Discovery of Potential VEGFR-2 Inhibitors from Natural Products by Virtual Screening and Molecular Dynamics Simulation Tháng Một 20, 2025