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Phase field crystal modeling of graphene/hexagonal boron nitride interfaces
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05265F, Papershrikant shankar channe Two-dimensional (2D) materials such as graphene and hexagonal boron nitride (h-BN) are an important class of materials that have enhanced structural and electronic properties in comparison to their bulk counterparts.... 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 8, 2024 Category: Chemistry Authors: shrikant shankar channe Source Type: research

Improving the Estimation Accuracy of Confined Vapor-Liquid Equilibria by Fine-tuning Pure Component Parameter in the PC-SAFT Equation of State
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Aliakbar Roosta, Sohrab Zendehboudi, Nima Rezaei We propose a thermodynamic model that combines Young-Laplace equation and Perturbed Chain-Statistical Associating Fluid Theory (PC-SAFT) equation of state to estimate the capillary condensation pressure in micro- and mesoporous sorbents.... 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 8, 2024 Category: Chemistry Authors: Aliakbar Roosta Source Type: research

Quantum simulation of conical intersections
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Yuchen Wang, David A. Mazziotti We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. 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 8, 2024 Category: Chemistry Authors: Yuchen Wang Source Type: research

Bridging the Gap: Viable Reaction Pathways from Tetrahedrane to Benzyne
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06199J, PaperTaylor A. Cole, Steven Davis, Athena R. Flint, Ryan C. Fortenberry The addition ofsp-carbon-containing molecules to polycyclicsp3 tetrahedrane (c-C4H4) results in the formation of both o-benzyne (c-C6H4) and benzene (c-C6H6). Since both c-C6H4 and c-C6H6 have been detected 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 8, 2024 Category: Chemistry Authors: Taylor A. Cole Source Type: research

Cage Doping of Ti, Zr, and Hf-based 13-atom Nanoclusters: Two Sides of the Same Coin
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00518J, PaperMaur ício Jeomar Piotrowski, João Marcos T. Palheta, Rene Fournier Transition metal nanoclusters can exhibit unique and tunable properties which result not only from their chemical composition but also from their atomic packing and quantized electronic structure. Here, we introduce... 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 8, 2024 Category: Chemistry Authors: Maur ício Jeomar Piotrowski Source Type: research

Evolution of the atomic and electronic structures of CuO clusters: a comprehensive study using the DFT approach
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP06235J, PaperSoumitra Das, Sandeep Nigam, Pramod Sharma, Chiranjib Majumder Ground state of CuO clusters (n = 1 –7) are planar nano-ring structure while octamer onwards non-planar stacked structures are observed. Nonamer and dodecamer assumes nano-barrel structure upon stacking nano-ring in staggered fashion. 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 8, 2024 Category: Chemistry Authors: Soumitra Das Source Type: research

Nature of Li2O2 and its relationship to the mechanisms of discharge/charge reactions of lithium –oxygen batteries
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Yanan Gao, Hitoshi Asahina, Shoichi Matsuda, Hidenori Noguchi, Kohei Uosaki Online mass spectrometry of lithium oxygen batteries during linear voltage sweep charge after discharge revealed that LiOH and Li2CO3 are generated during discharge in addition to two types of Li2O2 which are oxidized in low and high charge voltages. 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 8, 2024 Category: Chemistry Authors: Yanan Gao Source Type: research

Proposals for gas-detection improvement of the FeMPc monolayer towards ethylene and formaldehyde by using bimetallic synergy
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP05325C, PaperYingying Ma, Huihui Xiong, Jianbo Zhang Development and fabrication of a novel gas sensor with superb performance are crucial for enabling real-time monitoring of ethylene (C2H4) and formaldehyde (H2CO) emissions from industrial manufacture. 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 8, 2024 Category: Chemistry Authors: Yingying Ma Source Type: research

Iron-arsenide monolayers as an anode material for lithium-ion batteries: a first-principles study
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00062E, PaperAjay Kumar, Prakash Parida Schematic diagram of FeAs monolayer as an anode material for rechargeable Li-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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 8, 2024 Category: Chemistry Authors: Ajay Kumar Source Type: research

TMAO Perturbs Intermolecular Vibrational Motions of Water Revealed by Low-frequency Modes
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Tsung-Han Liu, Masanari Okuno TrimethylamineN-oxide (TMAO) as a representative natural osmolyte has received much attention because of its unique properties, including enhancement of hydrogen bonding networks in liquid water and stabilization of three-dimensional... 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 8, 2024 Category: Chemistry Authors: Tsung-Han Liu Source Type: research

Vibrational synchronization and its reaction pathway influence from an entropic intermediate in a dirhodium catalyzed allylic C –H activation/Cope rearrangement reaction
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00657G, PaperAnthony J. Schaefer, Daniel H. Ess In the dynamically stepwise reaction pathway C –H insertionversus Cope selectivity is highly influenced by whether or not vibrational synchronization occurs in the nonstatistical entropic intermediate. 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 8, 2024 Category: Chemistry Authors: Anthony J. Schaefer Source Type: research

Enhancement and Modulation of Valley Polarization in Janus CrSSe with Internal and External Electric Fields
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05298B, PaperRunxian Jiao, Qingyuan Wei, Lichuan Zhang, Yuee Xie, Jingjing He, Yangbo Zhou, Lei Shen, Jiaren Yuan The valley polarization, induced by the magnetic proximity effect, in monolayer transition metal dichalcogenides (TMDCs) has attracted significant attention due to the intriguing fundamental physics. However, the enhancement and/or modulation... 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 7, 2024 Category: Chemistry Authors: Runxian Jiao Source Type: research

Size-dependent reactivity of Rh cationic clusters to reduce NO by CO in gas phase at high temperatures
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Ken Miyajima, Toshiaki Nagata, Fumitaka Mafune, Tomoya Ichino, Satoshi Maeda, Taizo Yoshinaga, Masahide Miura, Takahiro Hayashi The reactivity of the reduction of NO pre-adsorbed on Rh2 –9+ clusters by CO was investigated using a combination of an alternate on–off gas injection method and thermal desorption spectrometry. 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 6, 2024 Category: Chemistry Authors: Ken Miyajima Source Type: research

Probing the Heterogeneity of Molecular Level Organization of Ionic Liquids: A Comparative Study Using Neutral Nile Red and Cationic Nile Blue Sulfate as Fluorescent Probes, for Butyrolactam-based Protic Ionic Liquids
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00520A, PaperBignya Rani Dash, Ramesh L. Gardas, Ashok Kumar Mishra Ionic liquids (ILs) are liquid salts composed of cations and anions, known for their significant local heterogeneity at the molecular level. To understand the microheterogeneity with regard to their local... 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 6, 2024 Category: Chemistry Authors: Bignya Rani Dash Source Type: research

The mechanism underlying the transitions of stripes, helices, and stacked toroids in the cylindrical shell formed by AB diblock copolymer on a long nanocylinder
In this study, the self-assembly phase behavior... 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 6, 2024 Category: Chemistry Authors: Hajinuer Bahetihan Source Type: research