Strategies used by nature to fix the red, purple and blue colours in plants: a physical chemistry approach
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03034E, PerspectiveNuno Bas ílio, Johan Mendoza, André Seco, Joana Oliveira, Victor de Freitas, Fernando Pina Simple anthocyanins by themselves are unable to give significant colours in plants. In this work, the strategies used by nature to fix the flavylium cation and quinoidal base colours are investigated from the point of view of their physical chemistry. 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 - October 25, 2021 Category: Chemistry Authors: Nuno Bas ílio Source Type: research

The binary boron lithium clusters B12Lin with n = 1 – 14: In search for hydrogen storage materials
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03682C, PaperLong Van Duong, Nguyen Thanh Si, Nguyen Phi Hung, Minh T. Nguyen (Abstract) Molecular structures and properties of the binary clusters containing twelve boron atoms mixed with n lithium atoms, B12Lin with n = 1 – 14, were investigated using density functional... 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 - October 25, 2021 Category: Chemistry Authors: Long Van Duong Source Type: research

Regulation of Aquaporin-3 Water Permeability by Hyaluronan
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP02867G, PaperHong Zhang, Wensheng Cai, Xueguang Shao Hyaluronan (HA) is a major component in extracellular matrix, which is responsible for maintaining water content of skin. However, the function and moisturizing mechanism at the atomic level of HA... 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 - October 25, 2021 Category: Chemistry Authors: Hong Zhang Source Type: research

Generalization of piezoelectric quantum anomalous hall insulator based on monolayer $\mathrm{Fe_2I_2}$: a first-principle study
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP04123A, PaperSan-Dong Guo, Wen-Qi Mu, Xiang-Bo Xiao, Banggui Liu To easily synthesize piezoelectric quantum anomalous Hall insulator (PQAHI), the Janus monolayer $\mathrm{Fe_2IBr}$ ($\mathrm{FeI_{0.5}Br_{0.5}}$) as representative PQAHI is generalized to monolayer $\mathrm{FeI_{1-x}Br_{x}}$ (x=0.25 and 0.75) with $\alpha$ and $\beta$ phases.... 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 - October 25, 2021 Category: Chemistry Authors: San-Dong Guo Source Type: research

Mutual neutralisation of O+ with O-: Investigation of the role of metastable ions in a combined experimental and theoretical study
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Mathias Poline, Arnaud Dochain, Stefan Ros én, Jon Grumer, Mingchao Ji, Gustav Eklund, Ansgar Simonsson, Peter Reinhed, Mikael Blom, Nicholas S. Shuman, Shaun G. Ard, Albert A. Viggiano, Mats Larsson, Henrik Cederquist, Henning Schmidt, Henning Zettergren, Xavier Urbain, Paul S. Barklem, Richard D. Thomas The mutual neutralisation of O+ with O- has been studied in a double ion-beam storage ring with combined merged-beams, imaging and timing techniques. Branching ratios were measured at the collision... The content of this RSS Feed (c) ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 25, 2021 Category: Chemistry Authors: Mathias Poline Source Type: research

Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03934B, PaperZheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li, Shuhua Li We combined our generalized energy-based fragmentation (GEBF) approach and machine learning (ML) technique to construct quantum mechanics (QM) quality force fields for proteins. In our scheme, the training sets for... 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 - October 25, 2021 Category: Chemistry Authors: Zheng Cheng Source Type: research

Determining the photostability of avobenzone in sunscreen formulation models using ultrafast spectroscopy
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Emily L. Holt, Nat ércia d. N. Rodrigues, Juan Cebrián, Vasilios G. Stavros We explore how ultrafast spectroscopy can be utilised to predict the longer-term efficacy of avobenzone in sunscreen formulation models. 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 - October 25, 2021 Category: Chemistry Authors: Emily L. Holt Source Type: research

Kinetics of the parallel-consecutive bimolecular reaction: a solution to the inverse problem involving the Lambert-W function
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Phillip Pitt, Laurence M. Harwood Parallel-consecutive bimolecular reactions: a solution to the inverse kinetic problem and a characteristic equation involving the Lambert W function. 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 - October 25, 2021 Category: Chemistry Authors: Phillip Pitt Source Type: research

Effect of charged defect on the stability of implanted helium and yttrium in cubic ZrO2: A first-principles study
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP01983J, PaperYinlong Wang, Cang-Long Wang, Wenhao He, Zhaocang Meng, Yan Shan, Yuhong Li, Lei Yang The effect of charged defect on the stability of implanted He and Y atoms has been fully investigated to gain insight into the occupation mechanism of defects in cubic ZrO2... 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 - October 25, 2021 Category: Chemistry Authors: Yinlong Wang Source Type: research

Europium complexes with dinitropyrazole: unusual luminescence thermal behavior and irreversible temperature sensing
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03924E, CommunicationValentina V. Utochnikova, Irina A. Vatsadze, Dmitry Tsymbarenko, Alexander S Goloveshkin, Sergey Vatsadze Europium 3,5-dinitropyrazole complexes demonstrated unusual luminescence behavior upon heating, i.e. there is a noticeable increase of the luminescence intensity beyond the 200 ℃ temperature. We propose and successfully demonstrate the possibility... 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 - October 25, 2021 Category: Chemistry Authors: Valentina V. Utochnikova Source Type: research

Deciphering the capacitance frequency technique for performance-limiting defect-state parameters in energy-harvesting perovskites
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP02556B, PaperVikas Nandal, Sumanshu Agarwal, Pradeep R. Nair Using the capacitance frequency technique, strategies to accurately predict the trap-state parameters of energy conversion in perovskites are developed. 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 - October 25, 2021 Category: Chemistry Authors: Vikas Nandal Source Type: research

How to extract adsorption energies, adsorbate –adsorbate interaction parameters and saturation coverages from temperature programmed desorption experiments
We present a scheme to extract the adsorption energy, adsorbate interaction parameters and the saturation coverage from temperature programmed desorption (TPD) experiments. 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 - October 25, 2021 Category: Chemistry Authors: Sudarshan Vijay Source Type: research

Manifolds of low energy structures for a magic number of hydrated sulfate: SO42 −(H2O)24
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03123F, PaperCarine Clavagu éra, Florian Thaunay, Gilles Ohanessian An array of packed structures is identified for the magic number cluster SO42 −(H2O)24. 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 - October 25, 2021 Category: Chemistry Authors: Carine Clavagu éra Source Type: research

Vibrational CD study on the solution phase structures of the MacMillan catalyst and its corresponding iminium ion
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP04497D, PaperTino Golub, Christian Merten We demonstrate that VCD spectroscopy can reveal insights into the conformational preferences of iminium ion obtained from MacMillan ’s imidazolidinone catalyst. For both, the isolated and in-situ generated iminium ion, 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 - October 25, 2021 Category: Chemistry Authors: Tino Golub Source Type: research

Oxygen Vacancy and Nitrogen Doping Collaboratively Boost Performance and Stability of TiO2-supported Pd Catalysts for CO2 Photoreduction: A DFT Study
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03693A, PaperMingyue Zheng, Jing Yang, Weiliu Fan, Xian Zhao The regulation of interfacial charge transfer, optimization of active sites, and maintenance of stability are effective strategies for improving catalytic performance. The effect of the oxygen vacancy (VO) and nitrogen... 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 - October 25, 2021 Category: Chemistry Authors: Mingyue Zheng Source Type: research

Influence of Uranyl Complexation on the Reaction Kinetics of the Dodecane Radical Cation with Used Nuclear Fuel Extraction Ligands (TBP, DEHBA, and DEHiBA)
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03797H, PaperCristian Celis-Barros, Corey D. Pilgrim, Andrew R. Cook, Stephen Peter Mezyk, Travis Grimes, Gregory Peter Horne Specialized extractant ligands – such as tri-butyl phosphate (TBP), N,N-di-(2-ethylhexyl)butyramide (DEHBA), and N,N-di-2-ethylhexylisobutryamide (DEHiBA) – have been developed for the recovery of uranium from used nuclear fuel by reprocessing solvent... 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 - October 23, 2021 Category: Chemistry Authors: Cristian Celis-Barros Source Type: research

Ultrafast photochemistry of a molybdenum carbonyl –nitrosyl complex with a triazacyclononane coligand
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03514B, PaperNiklas Gessner, Anna K. B äck, Johannes Knorr, Christoph Nagel, Philipp Marquetand, Ulrich Schatzschneider, Leticia González, Patrick Nuernberger The photochemistry of a molybdenum complex bearing both carbonyl and nitrosyl ligands is investigated by ultrafast spectroscopy and quantum-chemical calculations with the goal to elucidate possibilities of photoinduced ligand release. 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 (Sour...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 23, 2021 Category: Chemistry Authors: Niklas Gessner Source Type: research

Can Local Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03978D, PaperShakir Ali Siddiqui, Kshatresh Dutta Dubey The current theoretical perception of enzymatic activity is highly reliant on the determination of activation energy of the reactions which is often calculated using a computational demanding quantum mechanical calculation.... 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 - October 22, 2021 Category: Chemistry Authors: Shakir Ali Siddiqui Source Type: research

Origins of the photoinitiation capacity of aromatic thiols as photoinitiatiors: a computational study
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP04345E, PaperVolkan F ındık, Basak Koca Fındık, Viktorya Aviyente, Antonio Monari In this work, we report the photophysical properties of three thiol derivatives, commonly used as photoinitiators in thiol –ene free radical polymerization, the ultimate goal being to rationalize the main reason behind the photoinitiation 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 22, 2021 Category: Chemistry Authors: Volkan F ındık Source Type: research

Aromaticity reversals and their effect on bonding in the low-lying electronic states of cyclooctatetraene
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Peter Karadakov, Nicholas Preston Aromaticity reversals and their effect on chemical bonding in the low-lying electronic states of cyclooctatetraene (COT) are investigated through a visual approach which examines the variations in isotropic magnetic shielding... 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 - October 22, 2021 Category: Chemistry Authors: Peter Karadakov Source Type: research

How DNA affects hyperthermophilic protein Ape10b2 for oligomerization? An investigation by multiple short molecular dynamics simulations
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP04341B, Paperxue zhang, Qing-Chuan Zheng Alba2 is a hyperthermophilic DNA-binding protein, and DNA plays a crucial role in Alba2 oligomerization process. It is a pity that there is limited research in terms of how DNA... 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 - October 22, 2021 Category: Chemistry Authors: xue zhang Source Type: research

Why are Zn-rich Zn-Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process.
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03447B, PaperPablo Alvarez-Zapatero, Alexandre Lebon, Rodrigo Humberto Aguilera, Andres Aguado, Andres Vega ZnMg alloys of certain compositions in the Zn-rich side of the phase diagram are particularly efficient, and widely used, as anticorrosive coatings, but a sound understanding of the physico-chemical properties... 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 - October 22, 2021 Category: Chemistry Authors: Pablo Alvarez-Zapatero Source Type: research

Stability of adsorption of Mg and Na on sulfur-functionalized MXenes
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03433B, PaperGracie Chaney, Deniz Cakir, Fran çois M. Peeters, Can Ataca Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we investigated adsorption of Mg and Na adatoms on... 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 - October 22, 2021 Category: Chemistry Authors: Gracie Chaney Source Type: research

Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP01055G, PaperSamuel Ntim, Marialore Sulpizi Molecular dynamics simulations of [BMIM][BF4] under shear flow in metallic nano-confinement. 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 - October 22, 2021 Category: Chemistry Authors: Samuel Ntim Source Type: research

Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03729C, PaperK. Laamiri, G. A. Garcia, L. Nahon, A. Ben Houria, R. Feifel, M. Hochlaf TPES spectroscopy is used to unveil the complex vibronic structure of 9-methyladenine cations. 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 - October 22, 2021 Category: Chemistry Authors: K. Laamiri Source Type: research

Thermodynamics of adsorption of alcohol dehydrogenase on the gold nanoparticle surface: a model based analysis versus direct measurement
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03897D, PaperAkriti Mishra, Kamini Mishra, Dipayan Bose, Abhijit Chakrabarti, Puspendu K. Das Thermodynamics of nanoparticle protein corona studied by second harmonic light scattering. 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 - October 22, 2021 Category: Chemistry Authors: Akriti Mishra Source Type: research

Construction of frustrated Lewis pairs on carbon nitride nanosheets for catalytic hydrogenation of acetylene
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03592D, PaperQiang Wan, Juan Li, Rong Jiang, Sen Lin Al –N frustrated Lewis pairs on carbon nitride nanosheets for efficient hydrogenation of acetylene. 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 - October 22, 2021 Category: Chemistry Authors: Qiang Wan Source Type: research

Homochiral to heterochiral transition in a pentahelicene monolayer on Bi(111)
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP04096K, PaperJing-Xiang Xia, Zuo Li, Qing Han, Jia-Jie Wan, Ming-Xia Shi, Min-Long Tao, Kai Sun, Jun-Zhong Wang Undirectional ordering of the heterochiral trimeres. 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 - October 22, 2021 Category: Chemistry Authors: Jing-Xiang Xia Source Type: research

Long-range ordering and local structural disordering of BiAgSe2 and BiAgSeTe thermoelectrics
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03676A, PaperWeifeng Huang, Yingcai Zhu, Yong Liu, Shi Tao, Changchun Yang, Qianshun Diao, Zhen Hong, Haijiao Han, Lijuan Liu, Wei Xu Thermoelectric materials are promising for energy harvesting using waste heat. 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 - October 22, 2021 Category: Chemistry Authors: Weifeng Huang Source Type: research

Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03421A, PaperA. Bafekry, M. Faraji, S. Karbasizadeh, A. Bagheri Khatibani, A. Abdolahzadeh Ziabari, D. Gogova, M. Ghergherehchi Motivated by the fabrication of 2D layered BeO, the effect of atom adsorption, substitutional doping and vacancy defects on the electronic and magnetic properties of BeO monolayer have been systematically studied by first-principles 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 21, 2021 Category: Chemistry Authors: A. Bafekry Source Type: research

Impact of chirality on the amorphous state of conglomerate forming systems: a case study of N-acetyl- α-methylbenzylamine
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03843E, PaperBienvenu Atawa, Nicolas Couvrat, Fr édéric Affouard, Natália T. Correia, Gérard Coquerel, Allisson Saiter-Fourcin The present work aims at addressing the issue of chirality in glassy and liquid states by evaluating its impact on glass forming ability, molecular mobility, heterogeneous equilibrium, and the tendency to form homochiral or heterochiral arrangements. 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 (Sour...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 21, 2021 Category: Chemistry Authors: Bienvenu Atawa Source Type: research

On the origin of reactivity variation upon sequential ligation: the [Re(Cl)x]+/CH4 (x = 1 –3) couples
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03468E, PaperLinghui Yan, Shihan Li, Shaodong Zhou The reactivity of the clusters decreases in turn as the number of chlorine ligands increases! 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 - October 21, 2021 Category: Chemistry Authors: Linghui Yan Source Type: research

Prediction of an Al4C4 superatom organic framework (SOF) material based on the superatom network model
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP02798K, PaperJiuqi Yi, Bingbing Gong, Chang Xu, Wenhua Zhang, Longjiu Cheng The AlC4 superatom organic framework (SOF) is theoretically designed by using superatoms (nodes) and organic ligands (linkers). This SOF material has the porous framework as traditional MOFs, in which the nodes keep superatomic shells. 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 - October 21, 2021 Category: Chemistry Authors: Jiuqi Yi Source Type: research

Distinct ultrafast carrier dynamics of α-In2Se3 and β-In2Se3: contributions from band filling and bandgap renormalization
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03874E, PaperShengjie Meng, Jian Wang, Hongyan Shi, Xiudong Sun, Bo Gao Depending on contributions from the band filling and the bandgap renormalization effect, α-In2Se3 and β-In2Se3 exhibited distinct carrier dynamics. 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 - October 21, 2021 Category: Chemistry Authors: Shengjie Meng Source Type: research

Vibrational energy pooling via collisions between asymmetric stretching excited CO2: a quasi-classical trajectory study on an accurate full-dimensional potential energy surface
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03687D, PaperDandan Lu, Jun Chen, Hua Guo, Jun Li QCT calculations revealed that multi-vibrational-quantum processes are significant due to energy flow in the collisional complex formed by enhanced dipole –dipole interaction between asymmetric stretching excited CO2 molecules. 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 - October 21, 2021 Category: Chemistry Authors: Dandan Lu Source Type: research

Traveling waves propagating through coupled microbeads in the Belousov –Zhabotinsky reaction
We examined two types of coupling of the two beads: 2D-3D and 3D-3D couplings. The propagation direction of the TW for the slaved oscillator in the 2D-3D coupling was different from that in the 3D-3D coupling. 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 - October 21, 2021 Category: Chemistry Authors: Masakazu Kuze Source Type: research

Prediction of 2D ferromagnetism and monovalent europium ions in the EuBr/graphene heterojunctions
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP02218K, PaperHaoyi Tan, Guangcun Shan, Gianfranco Pacchioni Europium, one of the rare earth elements, exhibits +2 and +3 valence states and has been widely used for magnetic modification of materials. Based on density functional theory calculations, we... 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 - October 21, 2021 Category: Chemistry Authors: Haoyi Tan Source Type: research

Reactions in non-aqueous alkali and alkaline-earth metal-oxygen batteries: a thermodynamic study
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03188K, PaperAdriano Pierini, Sergio Brutti, Enrico Bodo Multivalent aprotic metal-oxygen batteries are a novel concept in the applied electrochemistry field. These systems are variants of the so-called Li-air batteries and up to present are in their research... 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 - October 21, 2021 Category: Chemistry Authors: Adriano Pierini Source Type: research

Transition of CrI2 from two-dimensional network to one-dimensional chain at monolayer limit
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03789G, PaperYuanyuan Zhao, Hongsheng Liu, Junfeng Gao, Jijun Zhao Two-dimensional (2D) magnets show promising applications in spintronic devices and appeal lots of attention. CrI2, a counterpart of CrI3, is a magnetic van der Waals crystal. However, the structure 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 - October 21, 2021 Category: Chemistry Authors: Yuanyuan Zhao Source Type: research

Calculating the Adsorption Energy of a Charged Adsorbent in a Periodic Metallic System – The Case of BH4- Hydrolysis on Ag(111) Surface
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03895H, PaperBasil Raju Karimadom, Dan Meyerstein, Haya Kornweitz The hydrolysis of borohydride on Ag(111) surface is explored theoretically to obtain the in-depth reaction mechanism. Many heterogenous catalyzed reactions like this, involve the adsorption of charged species on metals.... 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 - October 21, 2021 Category: Chemistry Authors: Basil Raju Karimadom Source Type: research

Molecular Rotors as Reporters for Viscosity of Solutions of Collagen Like Peptides
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP04398F, CommunicationChristopher McTiernan, Matias Zu ñiga-Bustos, Roberto Rosales-Rojas, Pablo Barrias, May Griffith, Horacio Poblete, Petr S Sherin, Ismael Lopez Duarte, Marina Konstantinovna Kuimova, Emilio Alarcon We have studied the suitability of using a molecular rotor-based steady-state fluorometric assay for evaluating changes in both the conformation and the viscosity of collagen-like peptide solutions. Our results indicate... 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 - October 21, 2021 Category: Chemistry Authors: Christopher McTiernan Source Type: research

Ultrafast relaxation investigated by Photoelectron Circular Dichroism : an isomeric comparison of Camphor and Fenchone
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03569J, PaperVal érie Blanchet, Dominique Descamps, stephane Petit, Yann Mairesse, bernard Pons, Baptiste Fabre We study isomeric effects using time resolved photoelectron circular dichroism (PECD). By a (1+1 ’)pump-probe ionisation with photoelectron collected by velocity map imaging technique, we compare relaxation dynamics from the 3s-Rydberg... 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 - October 21, 2021 Category: Chemistry Authors: Val érie Blanchet Source Type: research

Ultrafast photoelectron spectroscopy of photoexcited aqueous ferrioxalate
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP02872C, PaperLuca Longetti, Thomas Roland Barillot, Michele Puppin, Jos é Ojeda, Luca Poletto, Frank van Mourik, Christopher Alexander Arrell, Majed Chergui The photochemistry of metal-organic compounds in solution is determined by both intra- and inter-molecular relaxation processes after photoexcitation, and understanding its prime mechanisms is crucial to optimise it and control... 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 - October 21, 2021 Category: Chemistry Authors: Luca Longetti Source Type: research

Molecular Mechanism Behind the Stabilization of Insulin by Choline and Geranate (CAGE) Ionic Liquids - Computational Insights on Oral Insulin Drug Formulation
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03349B, PaperKandhan Palanisamy, Muthuramalingam Prakash Insulin is a principle hormone that is involved in the regulation of glucose levels in the blood. Oral insulin formulation is a recent development in drug delivery systems. Biocompatible choline-based... 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 - October 21, 2021 Category: Chemistry Authors: Kandhan Palanisamy Source Type: research

A first-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP03565G, PaperK. H. Yeoh, K.-H. Chew, T. L. Yoon, Y. H. R. Chang, D. S. Ong We propose 2D NbSe2H/g-ZnO vdW  type-II heterostructure as a promising photocatalytic material for water splitting. 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 - October 20, 2021 Category: Chemistry Authors: K. H. Yeoh Source Type: research

Development of a coupled geophysical –geothermal scheme for quantification of hydrates in gas hydrate-bearing permafrost sediments
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Mehrdad Vasheghani Farahani, Aliakbar Hassanpouryouzband, Jinhai Yang, Bahman Tohidi In this article, a coupled geophysical –geothermal scheme has been developed to predict hydrates saturation in gas hydrate-bearing permafrost sedimentsvia utilising their geophysical and geothermal responses. 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 - October 20, 2021 Category: Chemistry Authors: Mehrdad Vasheghani Farahani Source Type: research

Packing polymorphism, odd-even alternation and thermotropic phase transitions in N-, O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
In this study, two homologous series of DAEs, namely N-acyl (n... 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 - October 20, 2021 Category: Chemistry Authors: S. Thirupathi Reddy Source Type: research

Freezing efficiency of feldspars is affected by their history of previous freeze-thaw events
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Elzbieta Pach, Albert Verdaguer Among the different aerosol mineral particles that contribute to induce ice nucleation in the troposphere, feldspars have been identified as the most active. Nevertheless, which surface properties make some feldspars... 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 - October 20, 2021 Category: Chemistry Authors: Elzbieta Pach Source Type: research

Reaction Mechanism and Dynamics for C8-hydroxylation of 9-Methylguanine Radical Cation by Water Molecules
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03884B, PaperWenjing Zhou, Jianbo Liu In contrast to their spontaneous deprotonation in aqueous solution, reactions of guanine and guanosine radical cations with water in the gas phase are exclusively initiated by hydration of the radical... 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 - October 20, 2021 Category: Chemistry Authors: Wenjing Zhou Source Type: research

Electronic properties of 2D and 1D carbon allotropes based on a triphenylene structural unit
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00816A, PaperM ário Rocha dos Santos, Paloma Vieira Silva, Vincent Meunier, Eduardo Costa Girão Several bottom-up chemical routes have been developed in the last years to develop ways to grow new forms of nanocarbon by devising a strategical selection of molecular precursors. Here, theoretical... 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 - October 20, 2021 Category: Chemistry Authors: M ário Rocha dos Santos Source Type: research