science and technology Effects of oxide platforms on the dynamics and reduction characteristics of hydrogen spillover By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03093A, PaperKazuki Shun, Akihito Fujimoto, Kohsuke Mori, Hiromi YamashitaThe interparticle hydrogen spillover can be facilitated over TiO2 and WO3 as a consequence of the interfacial diffusion of H+ and e− pairs, while the e− diffusion coupled with H+ is inhibited on MgO and CeO2.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: A first principles study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03507K, PaperSajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye LiThe conversion of the highly selective CO2 reduction reaction (CO2RR) into desired value-added multicarbon compounds, like C2H4, is crucial, but it is mainly constrained by high energy barrier for C-C...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Mechanistic Insights into CO2 Activation on Pristine, Vacancy-containing and Doped Goldene: A Single-Atom Layer of Gold By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03087G, PaperKamal Kumar, Nora Henriette De Leeuw, Jost Adam, Abhishek Kumar MishraGoldene, a one-atom-thick gold sheet, is an emerging graphene-like flat 2-dimensional material. In this study, the geometrical and electronic properties, as well as CO2 adsorption characteristics, of the pristine,...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology 20-electron exohedral alkaline-earth-metallofullerenes M(C60)3 (M = Ca, Sr, Ba) By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03404J, PaperFeiyang Huang, Jian Zhou, Tao YangElectron counting rules are powerful for determination of chemically stable complexes for various elemental groups. While the 18-electron rule has been established for transition metals, recent experiments have discovered that...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology The decisive role of Au in CO diffusion on Pt surfaces: a DFT study. By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03618B, PaperAna Lucia Reviglio, Paula Sofia Cappellari, German Jose Soldano, Marcelo Mario Mariscal, Gabriel Angel PlanesThe modification of metallic surfaces with adsorbed atoms of a second metal is presented as an ideal method for producing electrocatalysts. In this work, we examined the role of Au...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Density scaling and isodynes in glycerol-water mixtures By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02231A, PaperDavid B. Noirat, Bernhard Frick, Bo Jakobsen, Markus Appel, Kristine NissThis paper presents dielectric and neutron spectroscopy data on two different glycerol-water mixtures at elevated pressures. Glycerol-water liquid mixtures have a high concentration of hydrogen bonds which usually is expected...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02137A, Review ArticleYan Zhang, Yan Wang, Cong Qin, Jianliang CaoThe synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04077E, PaperAnjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. MuraliMotivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Water adsorption at the (010) and (101) surfaces of CuWO4 By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02699C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Xuan Chu, David Santos-Carballal, Nora H. de LeeuwThe copper tungstate CuWO4 surfaces tend to remain either dry or fully hydrated, depending on specific environmental conditions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Prediction of high-temperature superconductors at ambient pressure with diamond-like structures: B2CX (X = N, P) By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03755C, PaperYi Wan, Ying-Jie Chen, Shu-Xiang Qiao, Kai-Yue Jiang, Guo-Hua Liu, Na Jiao, Ping Zhang, Hong-Yan LuWe predict B2CX (X = N, P) are standard phonon-mediated superconductors with Tc = 44.3–46.1 K, higher than most diamond-like superconductors. Coupling between metallic σ electrons and softened E phonons contributes greatly to their superconductivity.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Morphology optimization via pre-aggregation and miscibility matching in PM6:L8-BO ternary organic solar cells By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03206C, PaperChuyue Wei, Junwei Zhang, Jing Deng, Xiangyan Yang, Jiahui Luo, Zixiao Xu, Lin Zhang, Shuaishuai Yuan, Weihua ZhouPre-aggregation and miscibility matching accounting for morphology optimization in ternary organic solar cells based on a PM6:L8-BO system.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Insight into the potential of M–NbS2 (M = Pd, Ti and V) monolayers as anode materials for alkali ion (Li/Na/K) batteries By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03744H, PaperMeixia Xiao, Shuling Xu, Haiyang Song, Zhifei Sun, Jiaying Bi, Beibei XiaoFirst-principles calculations were conducted to explore the effects of Pd, Ti and V doping on the performance of NbS2 monolayers as electrode materials for alkali ion batteries.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03153A, PaperJiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua ZhuThe chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03014A, PaperYinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong LiuCombustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Crystallographic models of ribbons and ribbon-based J-aggregate nanotubes from the geometry of tube ends By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03559C, PaperValery V. Prokhorov, Kirill A. Prusakov, Sergey I. Pozin, Olga M. Perelygina, Eugene I. Mal’tsev, Alexander A. NekrasovWe propose the procedure of establishing the crystal structure of ribbons and ribbon-based tubes on the basis of crystallographic analysis of the tube-end geometry.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Photofragmentation and fragment analysis; Coriolis interactions in excited states of CH3 By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03292F, PaperMeng-Xu Jiang, Ágúst KvaranFormation, energetics and fragmentations relevant to the methyl radical, with main emphasis on dramatic effects of Coriolis interaction within its excited states.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Lattice thermal conductivity reduction in Ca3AlSb3 and Ca5Al2Sb6 by manipulating the covalent tetrahedral chain By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03574G, PaperChi Zhang, Wenya Zhai, Jingyu Li, Jianbo Zhu, Zengfu Ou, Lanwei Li, Peng-Fei Liu, Xiaobing Liu, Yuli Yan, Yongsheng ZhangExploring the origins of low thermal conductivity in Ca–Al–Sb compounds reveals structural interactions that enhance phonon scattering. Strategies involve substituting heavier atoms to disrupt covalent chains, thereby reducing thermal conductivity.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03789H, PaperTianruo Xie, Yuliang MaoThe modelling of double gate MOSFETs of monolayer InAsH2 is shown in (a). The corresponding transfer characteristics are shown for (b) n-type and (c) p-type, in which various doping concentrations are chosen.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology A Comprehensive Guide for Accurate Conformational Energies of Microsolvated Li+ Clusters with Organic Carbonates By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03487B, PaperArseniy A. Otlyotov, Andrey Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury MinenkovOrganic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li+ solvation processes are rooted in the proper identification of...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03988B, PaperNadezhda Andreeva, Vitaly V. ChabanMetalized-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns – micro-discharges...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03677H, PaperFrancielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology High Chern number quantum anomalous Hall effect in monolayer Co3X3SSe (X = Sn, Pb) kagomes By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03625E, PaperXiang Yin, Li Deng, Fei Wang, Yanzhao Wu, Junwei Tong, Xianmin ZhangTwo-dimensional stable kagome ferromagnets Co3Sn3SSe and Co3Pb3SSe can realize the QAHE with a high Chern number of |C| = 3, and present intriguing possibilities for advancing intrinsic high Chern number QAH devices.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Structural Distortion Driven Polaronic Transport and Table-like Magnetocaloric Properties in Polycrystalline Tb0.7Sr0.3MnO3 compound By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03760J, PaperDipak Mazumdar, I. Das, Kalipada DasThis research mainly explores the structural, magnetic, magneto-transport, and magnetocaloric properties of the polycrystalline Tb0.7Sr0.3MnO3 compound. The results reveal a significant modification of the compound’s ground state with increasing the...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology The local atomic distribution in tetragonal PZT By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03354J, PaperJun-Yu Niu, zengzhe Xi, Chong LiExpanding on the comprehensive research conducted by previous scholars. Herein, to elucidate the intrinsic piezoelectricity of tetragonal Pb(Zr1-xTix)O3 (PZT), we focus on the local atomic distribution which was neglected for...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Electronic Relaxation Pathways in Thio-Acridone and Thio-Coumarin: Two Heavy-Atom-Free Photosensitizers Absorbing Visible Light By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03720K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-HernándezHeavy-atom-free photosensitizers (HAF-PSs) have emerged as a new class of photosensitizers aiming to broaden their applicability and versatility across various fields of the photodynamic therapy of cancers. The strategy involves...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02875A, PaperNicholas Adu-Effah, Nabanita SaikiaNon-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03380A, PaperZhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong DaiMulti-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Translational diffusion, molecular brightness, and energy transfer analysis of mEGFP-linker-mScarlet–I crowding biosensor using fluorescence correlation spectroscopy By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03850A, PaperSarah A. Mersch, Clint McCue, Alexandros Aristidou, Erin D. Sheets, Arnold J. Boersma, Ahmed A. HeikalFluorescence correlation spectroscopy (FCS) is used for molecular brightness, Förster resonance energy transfer (FRET), protein–protein interactions, diffusion, and size analysis of mEGFP-linker-mScarlet–I constructs in crowded environment.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP01324G, PaperTakaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke ShiratoriCeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03237C, PaperAmin Kiani, Wentong Zhou, Lawrence M. WolfThe development and application of intermolecular interaction potential maps to rationalize a range of interactions at the DFT level using suitable probes is described.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03697B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. AuerCombined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Simulation study of the conformation and dynamics of substrate-supported ring and linear polymer films By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02794A, PaperJianhua Huang, Hongzhu Ji, Jin Zhang, Zhunpeng WangRing polymers in substrate-supported films exhibit stronger adsorbability, less deformation, and similar dynamics suppression compared to linear polymers.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Deciphering the spectroscopic and thermodynamic aspects of binding of biologically important antioxidants with the alkali induced state of human serum albumin By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03636K, PaperAnjali Maheshwari, Nand KishoreProtein–ligand interactions are crucial for developing and identifying novel therapeutic targets.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02623C, PaperAdrian Sulich, Jan Grodkowski, Krzysztof BobrowskiAbsorption spectra of transients derived from bis-1,2,4-triazine ligands in cyclohexanone solutions mimicking the extraction system studied by pulse radiolysis. The addition of benzophenone and saturation by O2 protect ligands from radiation damage.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Improved perovskite crystallization by antisolvent engineering in tin-perovskite photovoltaics By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02655A, PaperXin Zhang, Yu Liu, Xinyao Chen, Chunqian Zhang, Jigang Wang, Jin Cheng, Junming LiBy adding an appropriate proportion of DMS to the anti-solvent, the DMSO remaining in the tin-based perovskite films can be effectively extracted, resulting in films with better crystallography, and the devices have lower trap densities.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03303E, PaperEline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De VleeschouwerThe NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology B92: a complete coating icosahedral B12 core-shell structure By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03471F, CommunicationYi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying LiuUsing first-principles calculations, this study unveils a spherically aromatic core-shell B12@B80 structure featuring a B12 icosahedral core, which is the minimum complete coating icosahedral B12 core-shell Bn cluster to date....The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Correlating Negative Thermal Expansion and Thermal Conductivity in Two-dimensional Carbon-based Materials By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03776F, PaperSoumya Mondal, Ayan DattaNegative thermal expansion (NTE) is a fascinating phenomenon where certain materials contract upon heating. The phonon transport properties of two-dimensional carbon-based allotropes are poorly understood in terms of their NTE...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03368J, PaperTejaswini G, Anjana E Sudheer , Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Maniprakash S, D. MuraliWe present a comprehensive theoretical analysis of the structural and electronic properties of a van der Waals heterostructure composed of CdS and α-Te single layers (SLs). The investigation includes an...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03573A, PaperBo Song, Kun Cai, Jiao Shi, Qinghua QinA precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Magnetic field enhanced discharge and water activation of atmospheric pressure plasma jet: effect of assistance region and underlying physico-chemical mechanism By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03938F, PaperXiongfeng Zhou, Bin Chen, Hua Liao, Kun LiuMagnetic field-assistance holds the promise of becoming a new or complementary approach to enhance the efficiency of atmospheric pressure plasma jet (APPJ), but there is currently a lack of research...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Uniaxial Tensile Strain Impact on 1T-NbS2 Monolayers as Cathode Material for Lithium-Sulfur Batteries By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03156C, PaperShanling Ren, Xiaocong Tan, Xin Huang, zhihong yang, Yunhui WangIn this work, we report our study on asymmetrical Janus TiSSe monolayers as cathode materials for lithium-sulfur batteries by first-principles calculations, encompassing adsorption, catalytic, and conductive properties. The results indicate...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02934H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anwesa KarmakarA theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO4) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Breaking the Brownian Barrier: Models and Manifestations of Molecular Diffusion in Complex Fluids By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01813C, PerspectiveH. Srinivasan, Veerendra Kumar Sharma, Subhankur MitraOver a century ago, Einstein formulated a precise mathematical model for describing Brownian motion. While this model adequately explains the diffusion of micron-sized particles in fluids, its limitations become apparent...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03453H, PaperLan Yi, Jinwen Wang, Jixing Liu, Hao Luo, Xiaoqin Wu, Wen-Ying LiThe mechanism of a deep eutectic solvent consisting of choline chloride and glycerol (ChCl/GLY) for extracting phenolic compounds from coal tar was theoretically studied using density functional theory and molecular...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology A composite of pineapple leaf-derived porous carbon integrated with ZnCo-MOF for high-performance supercapacitors By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02882A, PaperXiaoxiao Ma, Yunfan Bai, Shuangli Chen, Zhixian He, Pingping Wu, Yabing Qi, Sijing ZhangPineapple leaf-derived biochar (PLB) served as a carrier for ZnCo-MOF in the preparation of ZnCo-MOF@PLB-800. The porous structure of PLB reduced ZnCo-MOF aggregation, enhancing electron transfer and the conductivity of the electrode material.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Identifying Winner-Takes-All Emergence in Random Nanowire Networks: an Inverse Problem By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03242J, PaperFábio Rangel Duarte, shardul mukim, Mauro Ferreira, Claudia Gomes da RochaRandom nanowire networks (NWNs) are interconnects that enable the integration of nanoscopic building blocks (the nanowires) in a disorganized fashion, enabling the study of complex emergent phenomena in nanomaterials and...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology High triboelectrification and charge collection efficiency of direct current triboelectric nanogenerator achieved by tri-synergistic enhancement strategy By pubs.rsc.org Published On :: Energy Environ. Sci., 2024, Accepted ManuscriptDOI: 10.1039/D4EE03784G, PaperShuyan Xu, Jian Wang, Chuncai Shan, Kaixian Li, Huiyuan Wu, Gui Li, Shaoke Fu, Qionghua Zhao, Yi Xi, Chenguo HuDirect current triboelectric nanogenerator (DC-TENG) utilized air-breakdown effect to collect triboelectrification charges from dielectric tribo-layers, providing a new type of mechanical energy harvesting mode for TENGs, which has demonstrated its...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Exciting New Tools for Designers, September 2024 By webdesignerdepot.com Published On :: Mon, 02 Sep 2024 05:30:00 +0000 Welcome to September’s toolbox. Full Article Compilations design tools downloads Resources web design apps
science and technology 20 Best New Websites, September 2024 By webdesignerdepot.com Published On :: Mon, 09 Sep 2024 05:30:00 +0000 Welcome to this collection of what has been catching our eye on the web over the past month. Full Article Compilations best new websites best sites design inspiration web design ideas web trends