Synthesis and Characterization of Azaborepin Radical in Solid Neon through Boron-Mediated C −N Bond Cleavage of Pyridine
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00228H, PaperXin Xu, Yi-Kang Zhu, Chuan-Ming Dai, Jiaping Xu, Jiwen Jian The reactivity of pyridine is a complex topic due to its unique electronic structure. The reactions of atomic boron with pyridine molecules in solid neon have been investigated using matrix... 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 - March 18, 2024 Category: Chemistry Authors: Xin Xu Source Type: research

Study of the magnetism of C-doped MgO based on First-principles and Ising model
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05383K, PaperRui-Da Chen, Jiajun Mo, Fei Mao The electronic and magnetic properties ofd0 dilute magnetic semiconductor formed by rock-salt structured magnesium oxide (MgO) doped with C are systematically studied based on first-principles calculations and Ising model.... 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 - March 18, 2024 Category: Chemistry Authors: Rui-Da Chen Source Type: research

Reactivity of quasi-free electrons toward N3- and its impact on H2 formation mechanism in water radiolysis
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Denis Dobrovolskii, Sergey A. Denisov, Howard E. Sims, M. Mostafavi Picosecond pulse radiolysis measurements were employed to assess the effectiveness of N3- in scavenging quasi-free electrons in aqueous solutions. The absorption spectra of hydrated electrons were recorded within a 100... 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 - March 18, 2024 Category: Chemistry Authors: Denis Dobrovolskii Source Type: research

First principles predictions of structural, electronic and topological properties of two-dimensional Janus TiNX$_{0.5}$I$_{0.5}$ (X = Br, Cl) structures
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00176A, PaperShiladitya Karmakar, Soumendu Datta, Tanusri Saha-Dasgupta Motivated by the report of the Giant Rashba effect in ternary layered compounds BiTeX, we consider two Janus structured compounds TiNX$_{0.5}$I$_{0.5}$ (X = Br, Cl) in the same ternary family... 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 - March 18, 2024 Category: Chemistry Authors: Shiladitya Karmakar Source Type: research

Insights on adsorption of pyocyanin in montmorillonite using molecular dynamics simulation
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Bidemi Fashina, Youjun Deng, Tahir Cagin, Randall Cygan This experiment-guided molecular simulation study provided insight on the interaction mechanisms between montmorillonite and different species (neutral and protonated) of pyocyanin at different moisture 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2024 Category: Chemistry Authors: Bidemi Fashina Source Type: research

Evolution of the Atomic and Electronic Structures of CuO Clusters: A Comprehensive Study Using DFT Approach
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06235J, PaperSoumitra Das, Sandeep Nigam, Pramod Sharma, Chiranjib Majumder One of the most fundamental aspects of cluster science is to understand the structural evolution at the atomic scale. In this connection, here we report a comprehensive study 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 - March 18, 2024 Category: Chemistry Authors: Soumitra Das Source Type: research

Accessing the Usefulness of Atomic Adsorption Configurations in Predicting the Adsorption Properties of Molecules with Machine Learning
We present a systematic study into the effect of adding atomic adsorption configurations into the training and validation dataset for a neural network ’s predictions of the adsorption energies of small... 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 - March 18, 2024 Category: Chemistry Authors: Walter F Malone Source Type: research

Reverse charge transfer and decomposition in Ca-Te compounds under high pressure
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06209K, PaperYang Lv, Jianfu Li, Zhaobin Zhang, Yanlei Geng, Zhen-Zhen Xu, Yong Liu, Jianan Yuan, Qinglin Wang, Xiaoli Wang Pressure alters the nature of chemical bonds and triggers novel reactions. Here, we employed first-principles calculations combined with the CALYPSO structural search technique to reveal the charge transfer reversal between... 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 - March 16, 2024 Category: Chemistry Authors: Yang Lv Source Type: research

Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06301A, PaperHao Li, Rakesh Parida, S. Mukamel, Jin Yong Lee A new carbon allotrope, cyclo[16]carbon (C16), has recently been successfully synthesized. It is hypothesized to exhibit double antiaromatic properties owing to the 4n π electrons. Theoretical calculations are a feasible... 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 - March 16, 2024 Category: Chemistry Authors: Hao Li Source Type: research

Thermal decomposition mechanism of RDX/AP composites: ab initio neural network MD simulations
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05709G, PaperKehui Pang, Mingjie Wen, Xiaoya Chang, Yabei Xu, Qingzhao Chu, Dongping Chen A neural network potential (NNP) is developed to investigate the decomposition mechanism of RDX, AP, and their composites. Utilizing an ab initio dataset, the NNP is evaluated in terms of... 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 - March 16, 2024 Category: Chemistry Authors: Kehui Pang Source Type: research

Micro-kinetic Modelling of CO Reduction Reaction on Single Atom Catalysts Accelerated by Machine Learning
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00325J, PaperQing-Meng Zhang, Zhao-Yu Wang, Hao Zhang, Xiaohong Liu, Wei Zhang, Liu-Bin Zhao Electrochemical CO2 transformation to fuels and chemicals is an effective strategy for conversion of renewable electric energy into storable chemical energy combining with reducing green-house gas emission. Metal-nitrogen-carbon (M-N-C) single... 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 - March 16, 2024 Category: Chemistry Authors: Qing-Meng Zhang Source Type: research

Unrivaled accuracy in measuring rotational transitions of greenhouse gases: THz CRDS of CF4
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00653D, PaperFabien Simon, Arnaud Cuisset, Coralie Elmaleh, Francis Hindle, Ga ël MOURET, Michael Rey, Cyril Richard, Vincent Boudon Tetrafluoromethane CF4 is the most abundant perfluorocarbon in the atmosphere, where it is designated as PFC-14. This greenhouse gas is very stable, has an atmospheric lifetime of 50,000 years, and... 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 - March 16, 2024 Category: Chemistry Authors: Fabien Simon Source Type: research

Coincidence mass spectrometry study of double ionization of pyrene by 70 eV electron impact
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Peter J. M. van der Burgt, Marcin L. Gradziel We have performed coincidence mass spectrometry of fragmentation of pyrene molecules by 70 eV electron impact. Ionized fragments have been mass selected using a reflectron time-of-flight mass spectrometer, and a... 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 - March 16, 2024 Category: Chemistry Authors: Peter J. M. van der Burgt Source Type: research

Is Azulene's local aromaticity and relative stability driven by the Glidewell –Lloyd rule?
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00091A, PaperRodrigo B áez-Grez, Ricardo Pino-Rios The local aromaticity of azulene has been studied to understand this compound's electronic properties. For this purpose, we have used the magnetic criterion through magnetically induced current density maps, ring... 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 - March 16, 2024 Category: Chemistry Authors: Rodrigo B áez-Grez Source Type: research

Reduction-Enhanced Water Flux through Layered Graphene Oxide (GO) Membranes Stabilized with H3O+ and OH- Ions
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP04097F, PaperAbhijit Gogoi, Erik C. Neyts, Fran çois M. Peeters Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes... 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 - March 16, 2024 Category: Chemistry Authors: Abhijit Gogoi Source Type: research