Impact of Intrinsic Framework Flexibility for Selective Adsorption of Sarin in Non-Aqueous Solvents using Metal-Organic Frameworks
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06788D, PaperJongwoo Park, Mayank Agrawal, Dorina F. Sava Gallis, Jacob Harvey, Jeffery Greathouse, David Sholl Molecular modeling of mixture adsorption in nanoporous materials can provide insight into the molecular-level details that underlie adsorptive separations. Modeling of adsorption often employs a rigid framework approximation for computational... 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 - February 28, 2020 Category: Chemistry Authors: Jongwoo Park Source Type: research

Effect of graphene between photoanode and sensitizer layer on intramolecular and intermolecular electron transfer process
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06543A, PaperXiaofei Wang, Yuanzuo Li, Peng Song, Fengcai Ma, Yanhui Yang The main goal of this work is to investigate the effects of a graphene layer between the photosensitive layer and semiconductor substrates on the electron transport performance of dye-sensitized solar... 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 - February 28, 2020 Category: Chemistry Authors: Xiaofei Wang Source Type: research

A molecular device: providing remarkable spin filtering effect due to the central molecular stretched by lateral zigzag graphene nanoribbon electrodes
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00238K, PaperXiaoyue Liu, jueming yang, Xingwu Zhai, Hongxia Yan, Yanwen Zhang, Long Zhou, jianguo wan, Guixian Ge, Guanghou Wang Through density functional theory, we studied molecular device composed of a single tetrathiafulvalene (TTF) molecule connected with the zigzag graphene nanoribbon electrodes by four different junctions. Interestingly, some devices exhibit... 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 - February 28, 2020 Category: Chemistry Authors: Xiaoyue Liu Source Type: research

Bioactive Supra Decorated Thiazolidine-4-carboxylic acid derivative attenuates cellular oxidative stress by enhancing catalase activity.
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00253D, PaperMasood Ahmad Rizvi, Zakir Hussain, Fasil Ali, Asif Amin, Sajjad Husain Mir, Gaulthier Rydzek, R M Jagtap, Satish K Pardeshi, Raies A Qadri, Katsuhiko Ariga A pharmacophoric motif decorated with supramolecular functionalities (TZT) was designed for potential interaction with biological targets. Main insights of this work are correlation of supra functionalities and binding ability 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 - February 28, 2020 Category: Chemistry Authors: Masood Ahmad Rizvi Source Type: research

Scattering of NO( ν = 3) from Au(111): a stochastic dissipative quantum dynamical perspective
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06084G, PaperTobias Serwatka, Gernot F üchsel, Jean-Christophe Trembaly In this work, we present a theoretical study of the scattering dynamics of NO( ν = 3) from an ideal unreconstructed Au(111) surface. The simulations are performed in reduced dimensions at... 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 - February 28, 2020 Category: Chemistry Authors: Tobias Serwatka Source Type: research

What Ultimately Drives the Wrapping, Deprivation and Transfer of Graphene Nanosheet
This study is devoted to inquiring the interaction between the graphene sheet (GNS) and the metal nanowire by using molecular dynamics simulations. The simulation results indicate that the element type,... 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 - February 28, 2020 Category: Chemistry Authors: MingYu Li Source Type: research

Vibrations of the guanine –cytosine pair in chloroform: an anharmonic computational study
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06373K, PaperJames A. Green, Roberto Improta Anharmonic calculations provide new insights on the vibrations of strongly hydrogen bonded systems such as the Gua –Cyt pair. 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 - February 27, 2020 Category: Chemistry Authors: James A. Green Source Type: research

Two-dimensional hydrogen hydrates: structure and stability
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06296C, PaperHong Zhong, Liwen Li, Rui Ma, Jie Zhong, Youguo Yan, Shuguang Li, Jun Zhang, Jinxiang Liu Gap widths and basic structures of two-dimensional hydrogen hydrates have an effect on stability. 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 - February 27, 2020 Category: Chemistry Authors: Hong Zhong Source Type: research

Spectroscopic evidence of a particular intermolecular interaction in iodomethane –ethanol mixtures: the cooperative effect of halogen bonding, hydrogen bonding, and the solvent effect
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP05886A, PaperFei Yao, Nan Gong, Wenhui Fang, Zhiwei Men The particular intermolecular interaction of an iodomethane –ethanol mixture is revealed by NIR, Raman, DFT calculation, and 2D correlation analysis. 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 - February 27, 2020 Category: Chemistry Authors: Fei Yao Source Type: research

Reaction pathways and kinetics study on a syngas combustion system: CO + HO2 in an H2O environment
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06642J, PaperWenrui Li, Yanlei Shang, Hongbo Ning, Jun Li, Sheng-Nian Luo The reaction between CO and HO2 plays a significant role in syngas combustion. 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 - February 27, 2020 Category: Chemistry Authors: Wenrui Li Source Type: research

Enhanced moisture stability of cesium lead iodide perovskite solar cells – a first-principles molecular dynamics study
In this study, the structural and electronic properties of γ-CsPbI3(220) perovskite surface upon the water molecules adsorption are presented. 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 - February 27, 2020 Category: Chemistry Authors: Dhana Lakshmi Busipalli Source Type: research

Carbon dioxide, bicarbonate and carbonate ions in aqueous solutions under deep Earth conditions
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06904F, PaperRiccardo Dettori, Davide Donadio We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids under thermodynamic conditions that correspond to the Earth's deep crust and upper mantle. 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 - February 27, 2020 Category: Chemistry Authors: Riccardo Dettori Source Type: research

Stability, electronic and mechanical properties of chalcogen (Se and Te) monolayers
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP00511H, PaperJaspreet Singh, Pooja Jamdagni, Mukesh Jakhar, Ashok Kumar By employing density functional theory, we have explored the stability and electronic and mechanical properties of chalcogen (Se and Te) monolayers. 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 - February 27, 2020 Category: Chemistry Authors: Jaspreet Singh Source Type: research

Enhanced conductivity of water at the electrified air –water interface: a DFT-MD characterization
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06970D, PaperFabrizio Creazzo, Simone Pezzotti, Sana Bougueroua, Alessandra Serva, Jiri Sponer, Franz Saija, Giuseppe Cassone, Marie-Pierre Gaigeot DFT-based molecular dynamics simulations of the electrified air –liquid water interface are presented, where a homogeneous field is applied parallel to the surface plane (i.e. parallel to the 2D-HBonded-Network/2DN). 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 - February 27, 2020 Category: Chemistry Authors: Fabrizio Creazzo Source Type: research

First-principles prediction of a two-dimensional vanadium carbide (MXene) as the anode for lithium ion batteries
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06472A, PaperShirchinnamjil Nyamdelger, Tumentsereg Ochirkhuyag, Deleg Sangaa, Dorj Odkhuu MXene V2C structure provides a specific theoretical capacity as high as 472 mA h g−1 at the Li2V2C stoichiometry and extremely fast diffusion with an energy barrier less than 0.1 eV. These intriguing findings are robust against intrinsic structural defects. 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 - February 27, 2020 Category: Chemistry Authors: Shirchinnamjil Nyamdelger Source Type: research

Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06249A, PaperXu Zhao, Ranzhuo Huang, Tianxing Wang, Xianqi Dai, Shuyi Wei, Yaqiang Ma Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied. 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 - February 27, 2020 Category: Chemistry Authors: Xu Zhao Source Type: research

Terpenoids: shape and non-covalent interactions. The rotational spectrum of cis-verbenol and its 1  : 1 water complex
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP00086H, PaperSusana Blanco, Juan Carlos L ópez, Assimo Maris In isolated and mono-hydrated verbenol, as in simpler allyl alcohols, the conformational leading force is the OH ⋯π interaction. 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 - February 27, 2020 Category: Chemistry Authors: Susana Blanco Source Type: research

The electron –phonon scattering and carrier mobility in monolayer AsSb
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06945C, PaperYing Luo, Guojun Zhao, Shudong Wang The electron –phonon scattering mechanism and carrier mobility are 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 - February 27, 2020 Category: Chemistry Authors: Ying Luo Source Type: research

Determination of the cationic conformational structure of tetrahydrothiophene by one-photon MATI spectroscopy and Franck-Condon fitting
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00073F, PaperYu Ran Lee, Hong Lae Kim, Chan Ho Kwon The conformers of tetrahydrothiophene (THT) in the neutral (S0) and cationic (D0) ground states have attracted significant attention in terms of the conformational interconversion through pseudorotation. Herein, these conformers were... 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 - February 27, 2020 Category: Chemistry Authors: Yu Ran Lee Source Type: research

Improved Agreement between Experimental and Computational Results for Mass Spectrometry of Cation-Tagged Hexoses
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00286K, PaperCheng-chau Chiu, Chih-Kai Lin, Jer-Lai Kuo To model the collision-induced dissociation mass spectrometry (CID-MS) of Na+-tagged hexoses, it is not only required to perform an extensive sampling of the conformational space as addressed in our previous... 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 - February 27, 2020 Category: Chemistry Authors: Cheng-chau Chiu Source Type: research

Temperature- and pressure-dependent kinetics of the competing C –O bond fission reactions of dimethoxymethane
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Leonie Golka, Dennis Gratzfeld, Isabelle Weber, Matthias Olzmann Under typical shock tube conditions, dimethoxymethane decomposes mainly to give CH3 + OCH2OCH3. 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 - February 27, 2020 Category: Chemistry Authors: Leonie Golka Source Type: research

Underlayer engineering into the Sn-doped hematite photoanode for facilitating carrier extraction
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00289E, PaperZhongyuan Zhou, shaolong wu, Chenhong Xiao, Liujing Li, Xiaofeng Li Semiconductor underlayer(s) has been extensively used to improve the performance of photoelectrochemical (PEC) cells. Unfortunately, in many cases the incorporation of underlayers leads to degraded system performances. A comprehensive study... 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 - February 27, 2020 Category: Chemistry Authors: Zhongyuan Zhou Source Type: research

Understanding molecular surface doping of large bandgap organic semiconductors and overcoming the contact/access resistance in organic field-effect transistors
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00487A, PaperKe Pei, Ho Yuen Lau, Paddy K. L. Chan The contact resistance (Rc) and the effective carrier mobility ( eff) are considered as the important indicators of the performance of the organic field-effect transistors (OFETs). Conventionally, the contact resistance is... 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 - February 27, 2020 Category: Chemistry Authors: Ke Pei Source Type: research

Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00369G, PerspectivePatrick Kimber, Felix Plasser Tuning the energies of molecular excited states is a central research theme in modern chemistry with high relevance for optoelectronic applications and chemical synthesis. Whereas frontier orbitals have proven to... 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 - February 27, 2020 Category: Chemistry Authors: Patrick Kimber Source Type: research

Controlling the Emission Frequency of Graphene Nanoribbon Emitters Based on Spatially Excited Topological Boundary States
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06732A, CommunicationXiaoyan Wu, rulin wang, Na Liu, Hao Zou, Bin Shao, Lei Shao, Chi-Yung Yam Graphene nanoribbons (GNRs) with atomically precise heterojunction interfaces are exploited as nanoscale light emitting devices with modulable emission frequencies. By connecting GNRs with different widths and lengths, topological boundary states... 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 - February 27, 2020 Category: Chemistry Authors: Xiaoyan Wu Source Type: research

Taming quantum interference in single molecule junctions: induction and resonance are key
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06384F, PaperLinda A. Zotti, Edmund Leary Chemical bond induction and mesomerism/resonance are theoretically demonstrated to control quantum interference in single molecule junctions. 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 - February 27, 2020 Category: Chemistry Authors: Linda A. Zotti Source Type: research

Intersystem crossing in tunneling regime: T1 → S0 relaxation in thiophosgene
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06956A, PaperAleksandr O. Lykhin, Sergey A. Varganov The nonadiabatic transition state theory provides insight into the T1→ S0 intersystem crossing in thiophosgene driven by quantum tunneling through the barrier formed by the crossing T1 and S0 electronic 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 (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 27, 2020 Category: Chemistry Authors: Aleksandr O. Lykhin Source Type: research

The Influence of Intermolecular Coupling on Electron and Ion Transport in Differently Substituted Phthalocyanine Thin Films as Electrochromic Materials: a Chemistry Application of the Goldilocks Principle
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06709D, PaperThi Hai Quyen Nguyen, Marius Pelmus, Christopher Colomier, Sergiu Gorun, Derck Schlettwein The transport of both electrons and ions in organic mixed ionic and electronic conductors such as phthalocyanines, is essential to allow redox reactions of entire films and, hence, to impart... 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 - February 27, 2020 Category: Chemistry Authors: Thi Hai Quyen Nguyen Source Type: research

Holistic approach to chemical degradation of Nafion membranes in fuel cells: modelling and predictions
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Philipp Fr ühwirt, Ambrož Kregar, Jens T. Törring, Tomaž Katrašnik, Georg Gescheidt We present a model and web-based tool for rapid and efficient prediction and rationalization of chemical membrane degradation in PEMFCs including protection mechanisms. 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 - February 27, 2020 Category: Chemistry Authors: Philipp Fr ühwirt Source Type: research

Desorption Products during Linear Heating of Copper Zeolites with Pre-adsorbed Methanol
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Xueting Wang, Adam Arvidsson, Magnus Skoglundh, Anders Hellman, Per-Anders Carlsson Desorption products from zeolites with medium (MFI) and small (CHA) pores with and without ion-exchanged copper was studied during linear heating after pre-adsorption of methanol using a chemical flow reactor... 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 - February 27, 2020 Category: Chemistry Authors: Xueting Wang Source Type: research

Hydration structure and water exchange kinetics at xenotime-water interfaces: Implications for rare earth minerals separation
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00087F, PaperSantanu Roy, Lili Wu, Sriram Goverapet Srinivasan, Andrew G Stack, Alexandra Navrotsky, Vyacheslav Bryantsev Hydration of surface ions gives rise to structural heterogeneity and variable exchange kinetics of water at complex mineral-water interfaces. Here, we employ ab initio molecular dynamics (AIMD) simulations and water... 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 - February 27, 2020 Category: Chemistry Authors: Santanu Roy Source Type: research

Influence of an external electric field on the deprotonation reactions of an Fe3+-solvated molecule: a reactive molecular dynamics study
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00072H, PaperQiaofeng Gao, Yong Han, Pengyuan Liang, Jie Meng The influence of an external electric field (EEF) on the deprotonation reaction of Fe3+-solvated molecules was studied using a reactive molecular dynamics (ReaxFF MD) simulation. It was examined in terms... 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 - February 27, 2020 Category: Chemistry Authors: Qiaofeng Gao Source Type: research

Comparative Electrochemical Energy Storage Performance of Cobalt Sulfide and Cobalt Oxide Nanosheets: Experiment & Theoretical Insight From Density Functional Theory Simulations
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06434F, PaperRutuparna Samal, Soumen Mondal, Abhijeet Gangan, Brahmananda Chakraborty, Chandra Sekhar Rout In the present study, we have carried out comparative studies on supercapacitor performance of cobalt oxide (Co3O4) and cobalt sulfide (Co3S4) nanosheets grown by a facile electrodeposition approach. We have... 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 - February 27, 2020 Category: Chemistry Authors: Rutuparna Samal Source Type: research

Water dynamics at electrified graphene interfaces: a jump model perspective
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00359J, PaperYiwei Zhang, Guillaume Stirnemann, James T Hynes, Damien Laage The reorientation dynamics of water at electrified graphene interfaces was recently shown to exhibit a surprising and strongly asymmetric behavior: positive electrode potentials slow down interfacial water reorientation, while 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 - February 27, 2020 Category: Chemistry Authors: Yiwei Zhang Source Type: research

Triplet fusion upconversion using sterically protected 9,10- diphenylanthracene as the emitter
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06311K, PaperCan Gao, Bolong Zhang, Christopher R. Hall, Li Li, Yeqin Chen, Yi Zeng, Trevor Smith, Wallace Wing Ho Wong Improving the efficiency of triplet fusion upconversion (TF-UC) in the solid-state is still challenging due to the aggregation and phase separation of chromophores. In this work, two 9,10-diphenylanthracene (DPA) derivatives... 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 - February 27, 2020 Category: Chemistry Authors: Can Gao Source Type: research

Tuning the Electronic Structures of Monolayer Triphosphates MP3 (M = Sn and Ge) for CO2 Electroreduction through Interface Engineering: a Theoretical Prediction
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00062K, PaperZhongxu Wang, Jing-Xiang Zhao Interface engineering by integrating various two-dimensional materials to form heterostructure not only can preserve the desired properties of individual components, but also can induce new functions. Herein, by means 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 - February 27, 2020 Category: Chemistry Authors: Zhongxu Wang Source Type: research

On the Wetting Translucency of Hexagonal Boron Nitride
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00200C, PaperEnrique Wagemann, Yanbin Wang, Siddhartha Das, Sushanta K. Mitra When a liquid drop sits on an atomistically thin layer of a 2D van der Waals (vdW) solid (like graphene) supported by a hydrophilic material, it is possible that 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 - February 27, 2020 Category: Chemistry Authors: Enrique Wagemann Source Type: research

Rate Constants and Kinetic Isotope Effects for H-atom Abstraction Reactions by Muonium in the Mu + Propane and Mu + n-Butane Reactions from 300 K to 435 K: Challenges for Theory
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP06822H, PaperDonald G. Fleming, Donald J. Arseneau, Stephen P Cottrell, Jamie N.T. Peck This paper reports measurements of the temperature dependence of the rate constants for H-atom abstraction reactions from propane and n-butane by the light isotopic H-atom muonium (Mu), k_Mu (T), over... 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 - February 27, 2020 Category: Chemistry Authors: Donald G. Fleming Source Type: research

Xe ⋯OCS: relatively straightforward?
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Peter Kraus, Daniel A. Obenchain, Sven Herbers, Dennis Wachsmuth, Irmgard Frank, Jens-Uwe Grabow Spectroscopy meets theory in a study of Xe ⋯OCS complex: accurate near-equilibrium structures, experimental interaction energies, and CCSD(T)/CBS results presented. 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 - February 26, 2020 Category: Chemistry Authors: Peter Kraus Source Type: research

Enhanced Carrier Mobility and Tunable Electronic Property in α-Tellurene monolayer via α-Tellurene and h-BN Heterostructure
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00269K, PaperXiao-Lin Cai, Xingtao Jia, Yujin Liu, Liwei Zhang, Weiyang Yu, Bao-Ji Wang, Xuefeng Yang, Qin Wang, Yu Jia Using the first-principles calculations within density functional theory, we explore the electronic property of the α-tellurene/h-BN (Te/BN) heterostructure. We find that the type-I ver der Waals (vdW) Te/BN bilayer exhibits... 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 - February 26, 2020 Category: Chemistry Authors: Xiao-Lin Cai Source Type: research

Geometry of OH ⋅⋅⋅O interactions in the liquid state of the linear alcohols from ab initio molecular dynamics simulations
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00435A, PaperSukumaran Vasudevan, AMAN JINDAL The monohydroxy alcohols are strongly associating liquids with hydrogen bonding associated with the presence of the hydroxyl group having a significant influence on properties. Here we determine the geometry 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 - February 26, 2020 Category: Chemistry Authors: Sukumaran Vasudevan Source Type: research

Structuring of colloidal silica nanoparticle suspensions near water-silica interfaces probed by specular neutron reflectivity
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Plinio Maroni, Manuchar Gvaramia, Dominik Kosior, Katarzyna Kubiak, Liam Scarratt, Alexander M. Smith, D ániel Géza Merkel, Laszlo Bottyan, Michal Borkovec Structuring of aqueous suspensions of colloidal silica nanoparticles near an isolated planar silica-water interface is studied by specular neutron reflectivity. The reflectivity data clearly show that the suspensions develop 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 - February 26, 2020 Category: Chemistry Authors: Plinio Maroni Source Type: research

Synchrotron-based M össbauer Spectroscopy Characterization of Sublimated Spin Crossover Molecules
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP04464G, PaperAlberto Cini, Lorenzo Poggini, Alexander Chumakov, Rudolf R üffer, Gabriele Spina, Alain Wattiaux, Mathieu DUTTINE, Mathieu Gonidec, Maria Fittipaldi, Patrick Rosa, Matteo Mannini The spin crossover (SCO) efficiency of [57Fe(bpz)2(phen)] molecules deposited on gold substrates was investigated by means of synchrotron M össbauer spectroscopy. The spin transition was followed as thermally or light induced... 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 - February 26, 2020 Category: Chemistry Authors: Alberto Cini Source Type: research

Enantiospecificity in Achiral Zeolites for Asymmetric Catalysis
This article highlights the recent fundamental study in using achiral and chiral porous materials for the potential applications in asymmetric catalysis. Thanks to the new-generation synchrotron X-ray powder diffraction (SXRD)... 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 - February 26, 2020 Category: Chemistry Authors: Tianxiang Chen Source Type: research

Heat trapping in a nano-layered microenvironment: Estimation of temperature by thermal sensing molecules
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/C9CP05817F, PaperVivek Ramakrishnan, Yu Nabetani, Daisuke Yamamoto, Hiroshi Tachibana, Haruo Inoue We have previously found the reversible photo-induced expansion and contraction of the organic/inorganic clay hybrids, and even sliding of niobate nano-sheets at macroscopic level of organic/inorganic niobate hybrids induced by... 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 - February 26, 2020 Category: Chemistry Authors: Vivek Ramakrishnan Source Type: research

Effects of Boron Defects on Mechanical Strengths of TiB2 at High Temperature: Ab Initio Molecular Dynamics Studies
We report the determination of diffusion paths and potential barriers of boron point defects in TiB2 calculated using climbing image nudged elastic band method at T=0K, andab initio molecular... 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 - February 26, 2020 Category: Chemistry Authors: Shuchao Zhang Source Type: research

The durability of carbon nanotubes in the selective reduction of nitrobenzene
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP00186D, CommunicationZhenzhen Guo, Nuoyi Zheng, Liyun Zhang, Zhijun Xia, Dehua Wang, Jianfen Shen, Hua Yan, Shuchang Wu, Hongyang Liu The stability of carbon nanotubes (CNT) for selective reduction of nitrobenzene was stuied. The oxidized CNT (oCNT) was quite stable, while notable deactivation was observed for the un-oxidized one (rCNT).... 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 - February 26, 2020 Category: Chemistry Authors: Zhenzhen Guo Source Type: research

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Josefa Ibaceta-Ja ña, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, Dirk Heinrich, Markus R. Wagner, Thomas D. Kühne, Bernd Szyszka, Maksym V. Kovalenko, Axel Hoffmann The effect of the incorporation of Cs+ and Br− in FAPbl3 investigated by Raman spectroscopy. 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 - February 26, 2020 Category: Chemistry Authors: Josefa Ibaceta-Ja ña Source Type: research

On the mechanism of soot nucleation
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP00116C, PaperMichael Frenklach, Alexander M. Mebel New ideas and theoretical results offer a solution to soot particle inception following critical examination of prior proposals. 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 - February 26, 2020 Category: Chemistry Authors: Michael Frenklach Source Type: research

Microscopic characteristics of Janus nanoparticles prepared via a grafting-from reaction at the immiscible liquid interface
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06497D, PaperBing-Yu Li, Li Zhao, Zhong-Yuan Lu The interfacial tension, initial monomer concentration, and reaction probability can greatly influence the microscopic characteristics of the Janus nanoparticle (JNP) structure. The asymmetric initial monomer concentration in solution and the reaction probability can be used to control the syntheses of asymmetric JNPs. 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 - February 26, 2020 Category: Chemistry Authors: Bing-Yu Li Source Type: research