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Decoupling of Ion-Transport From Polymer Segmental Relaxation and Higher Ionic-Conductivity in Poly(ethylene oxide)/Succinonitrile Composite Based Electrolytes Having Low Lithium Salt Doping
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00735B, PaperSandeep Kumar Sharma, Jaideep Mor Only limited enhancement in room-temperature ionic-conductivity for poly(ethylene oxide), PEO, based electrolytes is possible due to coupling between ionic-conductivity and segmental relaxation. In the present study, we have achieved ionic-conductivity... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Sandeep Kumar Sharma Source Type: research

Electronic and elastic properties of metastable Zr3N4: a joint experimental and theoretical study
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP05917K, PaperYuhe Liu, Kunlun Wang, Nina Ge, Hui Sun, Bo Dai, Yong Wang The electronic structures and elastic properties of metastable Zr3N4 phases have been investigated using the first-principles calculations with the Heyd –Scuseria–Ernzerhof (HSE06) hybrid functional, in comparison with those of the stable ZrN phase. 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Yuhe Liu Source Type: research

Interactions of graphene with oxidants in a mixed atmosphere: synergistic effects of O2/H2O and O2/CO2 on gasification reactivity and kinetics
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01166J, PaperZeng Liang, Rita Khanna, Kejiang Li, Yunfei Ma, Yuri Konyukhov, Yushan Bu, Jianliang Zhang, Alberto Conejo The gasification of carbon with O2, CO2, and H2O oxidants plays an important role in several energy-based applications. As most of the industrial gasification processes are conducted under mixed-atmosphere conditions,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Zeng Liang Source Type: research

Correction: Quantifying the ion coordination strength in polymer electrolytes
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Rassmus Andersson, Guiomar Hern ández, Jonas Mindemark 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Rassmus Andersson Source Type: research

Refining DIIS algorithms for Si and GaAs solar cells: incorporation of weight regularization, conjugate gradient, and reverse automatic differentiation techniques
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00456F, PaperZhaosheng Zhang, Sijia Liu, Yingjie Zhang Optimizing the DIIS algorithm with weight regularization, conjugate gradients, and reverse automatic differentiation enhances efficiency/stability for Si/GaAs solar cell computations. 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Zhaosheng Zhang Source Type: research

Strongly Facet-Dependent Activity of Iron-Doped β-Nickel Oxyhydroxide for the Oxygen Evolution Reaction
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Ananth Govind Rajan, John Mark P. Martirez, Emily Ann Carter Iron(Fe)-doped -nickel oxyhydroxide (-NiOOH) is a highly active, noble-metal-free electrocatalyst for the oxygen evolution reaction (OER), with the latter being the bottleneck in electrochemical water splitting for sustainable hydrogen production.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Ananth Govind Rajan Source Type: research

Pentacycloundecanylidene and Pentcaycloundecanone – Hyperconjugatively Stabilized Carbene and Ketone
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Jishnu Sai Gopinath, Pattiyil Parameswaran The pentacycloundecanylidene was spectroscopically identified during the photolysis of the corresponding aziridine and its aerial oxidation results in the corresponding ketone. Here we report the role of hyperconjugative interactions in... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Jishnu Sai Gopinath Source Type: research

Homeotropic orientation of ion-channel forming mesophase induced by nanotemplate wetting
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05392J, PaperJaime J. Hernandez, Denis Anokhin, Martin Rosenthal, Xiaomin Zhu, Dimitri A. Ivanov Anodic Aluminum Oxide (AAO) membranes were used as templates to control orientation of an ion-channel forming columnar mesophase obtained by self assembly of a wedge-shaped sulfonate molecule. Inside the AAO... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Jaime J. Hernandez Source Type: research

A diabatization method based upon integrating the diabatic potential gradient difference
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00375F, PaperFengyi Li, Xiaoxi Liu, Haitao Ma, Wensheng Bian In this work we develop a new scheme to construct diabatic potential energy matrix (DPEM). We propose a diabatization method which is based on integrating the diabatic potential gradient difference... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 11, 2024 Category: Chemistry Authors: Fengyi Li Source Type: research

OH-Formation following vibrationally induced reaction dynamics of H2COO
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Kaisheng Song, Meenu Upadhyay, Markus Meuwly The reaction dynamics of H2COO to form HCOOH and dioxirane as first steps for OH-elimination are quantitatively investigated. 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 11, 2024 Category: Chemistry Authors: Kaisheng Song Source Type: research

The effect of a polymer capping agent on electrodeposited silver nanoparticles in a silver deposition-based electrochromic device
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Shun Uji, Kazuki Nakamura, Norihisa Kobayashi By introducing PVP to the Ag deposition-based EC device, PVP prevented the coalescence of Ag nanoparticles due to its capping effect. This work provides a novel method for controlling the morphology of electrodeposited metal nanoparticles using additives. 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 11, 2024 Category: Chemistry Authors: Shun Uji Source Type: research

Tuning the magnetic properties of double transition-metal carbide CoMC (M = Ti, V, Cr, Mn, Fe, Ni) monolayers
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP06033K, PaperHonghai Zhang, Yaya Lou, Dongni Wu, Yangfang Liao, Jing Xie Hole doping and biaxial strain were applied to the double transition metal carbide CoMC to control its magnetic properties. 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 11, 2024 Category: Chemistry Authors: Honghai Zhang Source Type: research

Computational insights into the binding modes, keto –enol tautomerization and stereo-electronically controlled decarboxylation of oxaloacetate in the active site of macrophomate synthase
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00716F, PaperXinyi Li, Fa-Guang Zhang, Jun-An Ma, Yongjun Liu QM/MM calculations revealed dominant binding modes, keto –enol tautomerization and decarboxylation of oxaloacetate in the active site of macrophomate synthase. The water-assisted tautomerization was calculated to be easier than decarboxylation. 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 10, 2024 Category: Chemistry Authors: Xinyi Li Source Type: research

Tungsten-based metamaterial emitter for solar thermophotovoltaic systems
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00210E, PaperYuchun Cao, Heng Zhang, Ning Chen, Haotuo Liu, Yongtao Feng, Xiaohu Wu Solar thermophotovoltaic systems are capable of efficient photoelectric conversion and are expected to surpass the Shockley-Queisser limit, owning to the spectrum-selective functionality of metamaterial selective emitters. Generally, metamaterial emitters are... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 10, 2024 Category: Chemistry Authors: Yuchun Cao Source Type: research

One- and two-photon absorption spectra of organoboron complexes: Vibronic and environmental effects
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01089B, PaperElizaveta Petrusevich, Heribert Reis, Borys O śmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zalesny We synthesized a series of four parent aza- β-ketoiminate organoboron complexes and performed spectroscopic studies using both experimental and computational techniques. We studied how benzannulation influences the vibronic structure of the... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 10, 2024 Category: Chemistry Authors: Elizaveta Petrusevich Source Type: research