ri Modeling interfacial electric fields and the ethanol oxidation reaction at electrode surfaces By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27544-27560DOI: 10.1039/D4CP02765E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yuhan Mei, Fanglin Che, N. Aaron DeskinsThe electrochemical environment present at surfaces can have a large effect on surface reactivity.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Near equivalence of polarizability and bond order flux metrics for describing covalent bond rearrangements By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27459-27465DOI: 10.1039/D4CP03337J, PaperLukas Kim, Teresa Head-GordonIdentification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Experimental and theoretical study of the Sn–O bond formation between atomic tin and molecular oxygen By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27763-27771DOI: 10.1039/D4CP03687E, PaperIakov A. Medvedkov, Anatoliy A. Nikolayev, Shane J. Goettl, Zhenghai Yang, Alexander M. Mebel, Ralf I. KaiserIn this article, we combine state-of-art electronic structure calculations and crossed beam experiments to expose the reaction dynamics of 120Sn(3Pj) + 16O2(X3Σ−g) → 120Sn16O(X1Σ+) + 16O(3P) reaction that involve extensive ISC.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Hydrogen bond network structures of protonated 2,2,2-trifluoroethanol/ethanol mixed clusters probed by infrared spectroscopy combined with a deep-learning structure sampling approach: the origin of the linear type network preference in protonated fluoroal By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27751-27762DOI: 10.1039/D4CP03534H, PaperPo-Jen Hsu, Atsuya Mizuide, Jer-Lai Kuo, Asuka FujiiInfrared spectroscopy combined with a deep-learning structure sampling approach reveals the origin of the unusual structure preference in protonated fluorinated alcohol clusters.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP00131A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Christine Gonsalves, Jorge A. Velasco, Jihong Yim, Jänis Järvilehto, Ville Vuorinen, Riikka L. PuurunenSystematic analysis of saturation profile characteristics allowed development of an extended slope method that relates the slope of the adsorption front to the sticking coefficient for any Knudsen number.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
ri Two-dimensional Janus XWZAZ' (X = S, Se, Te; A = Si, Ge; Z, Z' = N, P, As): candidates for photocatalytic water splitting and piezoelectric materials By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27314-27324DOI: 10.1039/D4CP03503H, PaperZhen Gao, Hongbo Wu, Yao He, Kai XiongJanus two-dimensional (2D) materials exhibit strong light absorption and high solar-to-hydrogen conversion efficiency, making them promising candidates for photocatalytic water splitting applications.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri First-principles study on the lithiation process of amorphous SiO anode for Li-ion batteries with Bayesian optimization By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27561-27566DOI: 10.1039/D4CP02533D, PaperRyoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu HiroseBayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27567-27582DOI: 10.1039/D4CP02806F, PaperD. Bostan, B. Mandal, D. BabikovWhen the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Impact of valley degeneracy on the thermoelectric properties of zig-zag graphene nanoribbons with staggered sublattice potentials and transverse electric fields By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27591-27601DOI: 10.1039/D4CP03178D, PaperDavid M. T. KuoThis study investigates the band inversion of flat bands in zig-zag graphene nanoribbons (ZGNRs) using a tight-binding model.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27772-27782DOI: 10.1039/D4CP03389B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Angie Mat'usová, Georgina Moody, Peter J. Dowding, Julian Eastoe, Philip J. CampSmall-angle neutron scattering and molecular dynamics simulations are used to characterise aerosol-OT reverse micelles. Simulations capture spontaneous self-assembly, compare favourably with experiments, and give microscopic information.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27791-27806DOI: 10.1039/D4CP03544E, PaperYuqi Zhou, Kezhong Xu, Yuhan Gao, Ziniu Yu, Fulong ZhuTwo different modes of material removal are defined based on the difference in the mode of atom removal, i.e., mechanical removal and removal associated with interfacial bonding.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03793F, PaperLuogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang YangUnveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.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
ri A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03537B, PaperNgo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy HuongThe introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.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
ri Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03392B, PaperYi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan HuangFormer studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ri Direct capture of the alanine ghost in alanine-doped triglycine sulfate crystals By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03839H, Communication Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yukana Terasawa, Toshimichi Shibue, Toru Asahi 15 N-labelled L-alanine in TGS crystals was directly observed by solid 15N-NMR, with two chemical states of alanine doped into GI being reported and a new crystal structure model proposed.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
ri Laser-induced fabrication of a supercooled liquid droplet embedded in an ice microcrystal By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03529A, PaperShuichi Hashimoto, Takayuki UwadaNear-IR laser-induced melting of ice microparticles proceeded with formation and growth of liquid domains in the ice lattice, resulting in a liquid droplet encapsulated in a microparticle.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
ri High-level ab initio characterization of the OH + CH3NH2 reaction By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP01470G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Balázs Gruber, Gábor CzakóHigh-level ab initio computations considering post-CCSD(T), core correlation, scalar relativistic, and spin–orbit effects reveal the stationary-point properties and rate coefficients of the OH + CH3NH2 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
ri Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02296C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’AngeloAn anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.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
ri Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02947J, PaperPaulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson DuarteUnveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.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
ri Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP04028G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe FantuzziSCGVB calculations show that in noble gas hydride ions NgH+ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH+ and ArH+ exhibit covalent Ng+–H bonds, while NeH+ possesses a dative Ne → H+ bond.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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri 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
ri Curiosity shop in the present By www.thehindu.com Published On :: Fri, 18 Oct 2024 15:55:41 +0530 With a fusion of vintage and sustainable decor, Rare Lily opens in RA Puram Full Article Homes and gardens