Trap States Passivation and Photoactivation in Wide Band Gap Inorganic Perovskites Semiconductors
In this study, CsPbCl3 microcrystals were synthesized by a solution phase process. It... 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 - September 14, 2018 Category: Chemistry Authors: Shenglong Chu Source Type: research

Multiple binding Modes of a moderate Ice-binding Protein from a polar Microalga
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04727H, PaperHidemasa Kondo, Kenji Mochizuki, Maddalena Bayer-Giraldi Ice-binding proteins (IBPs) produced by cold-tolerant organisms interact with ice and strongly control crystal growth. The molecular basis for the different magnitude of activities displayed by various IBPs (moderate 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 - September 14, 2018 Category: Chemistry Authors: Hidemasa Kondo Source Type: research

Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05159C, PaperHai-Kuan Dong, Petri Kasperi Hirvonen, Zheyong Fan, Tapio Ala-Nissila We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD) simulations with the Tersoff many-body potential... 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 - September 14, 2018 Category: Chemistry Authors: Hai-Kuan Dong Source Type: research

Exploitation of Eu3+ red luminescence through order –disorder structural transitions in lanthanide stannate pyrochlores for warm white LED applications
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03863E, PaperT. S. Sreena, P. Prabhakar Rao, Athira K. V. Raj, T. R. Aju Thara The structural transition from an ordered pyrochlore to a fluorite-type structure in Ln2.85YSnNbO10.5:0.15Eu3+ (Ln = La, Gd, Y, and Lu) provides a gateway for exploiting Eu3+ red luminescence for warm white LED applications. 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 - September 13, 2018 Category: Chemistry Authors: T. S. Sreena Source Type: research

The adsorption of alcohols on strained Pt3Ni(111) substrates: a density functional investigation within the D3 van der Waals correction
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02874E, PaperRafael Costa-Amaral, Juarez L. F. Da Silva In this theoretical study, we address the effect of strain and alloying on the adsorption of methanol, ethanol and glycerol on Pt3Ni(111) surfaces. 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 - September 13, 2018 Category: Chemistry Authors: Rafael Costa-Amaral Source Type: research

Direct imaging of a single Ni atom cutting graphene to form a graphene nanomesh
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03711F, PaperHaixia Zhang, Weiwei Liu, Zhenhua Zhang, Meifen Li, Bingshe Xu, Junjie Guo A GNM is synthesized by an arc discharge in a Ni-containing solution. Ni atoms or particles act as an “atomic knife” to cut graphene to feed GNM formation. 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 - September 13, 2018 Category: Chemistry Authors: Haixia Zhang Source Type: research

n- and p-type ohmic contacts at monolayer gallium nitride –metal interfaces
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04759F, PaperYing Guo, Feng Pan, Yajie Ren, Binbin Yao, Chuanghua Yang, Meng Ye, Yangyang Wang, Jingzhen Li, Xiuying Zhang, Jiahuan Yan, Jinbo Yang, Jing Lu Recently, two-dimensional (2D) gallium nitride (GaN) was experimentally fabricated, and has promising applications in next-generation electronic and optoelectronic devices. 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 - September 13, 2018 Category: Chemistry Authors: Ying Guo Source Type: research

Phase separation strategy to facilely form fluorescent [Ag2]2+/[Agm]n+ quantum clusters in boro-alumino-silicate multiphase glasses
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04536D, PaperXiaotong Chen, Junjie Zhao, Xiuxia Xu, Kai Ren, Xue Luo, Xinwen Sun, Xvsheng Qiao, Xianping Fan, Guodong Qian, Gaorong Han Ag+, [Ag2]2+ and [Agm]n+ are well partitioned and stabilized in different sub-phases of the glasses to achieve high fluorescence QYs. 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 - September 13, 2018 Category: Chemistry Authors: Xiaotong Chen Source Type: research

Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors
We report accurate high-resolution X-ray diffraction analysis of three single crystals: 1,4-dinitrobenzene, a co-crystal ofcis-tartaric acid and bis-pyridineN-oxide and pyridine-4-boronic acid hydrochloride and compare the electron density characteristics of the π-hole interactions present in the solids. 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 - September 13, 2018 Category: Chemistry Authors: Eduardo C. Escudero-Ad án Source Type: research

Strain-driven carrier-type switching of surface two-dimensional electron and hole gases in a KTaO3 thin film
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03650K, PaperXue-Jing Zhang, Bang-Gui Liu With increasing compressive in-plane strain, the carrier concentrations of the surface 2D carrier gases decrease down to zero and then appears a new pair of surface 2D electron and hole gases with opposite carrier types. 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 - September 13, 2018 Category: Chemistry Authors: Xue-Jing Zhang Source Type: research

Strong electron –phonon interaction retarding phonon transport in superconducting hydrogen sulfide at high pressures
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03982H, PaperJia-Yue Yang, Ming Hu Ultrahigh pressure greatly shortens interatomic distances and induces strong electron –phonon coupling that significantly reduces the phonon transport of superconducting H3S. 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 - September 13, 2018 Category: Chemistry Authors: Jia-Yue Yang Source Type: research

Temperature-programmed desorption studies of NH3 and H2O on the RuO2(110) surface: effects of adsorbate diffusion
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02568A, PaperKai-Ting Wang, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang Temperature-programmed desorption (TPD) is one of the most straightforward surface science experiments for the determination of the thermodynamic and kinetic parameters of a reaction. 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 - September 13, 2018 Category: Chemistry Authors: Kai-Ting Wang Source Type: research

Modeling of solid –liquid interfaces using scaled charges: rutile (110) surfaces
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04535F, PaperDenys Biriukov, Ond řej Kroutil, Milan Předota The first application of the electronic continuum correction model with scaled charges to molecular dynamics simulations of solid –liquid interfaces. 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 - September 13, 2018 Category: Chemistry Authors: Denys Biriukov Source Type: research

Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04242J, CommunicationBinhong Yu, Danyang Liu, Yi Wang, Ting Zhang, Yu-Mo Zhang, Minjie Li, Sean Xiao-An Zhang A fluorophore with violent emission in both dissolved and aggregated states is obtained by introducing intramolecular weak hydrogen bonds (IMWHBs) into a highly twisted molecular skeleton. 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 - September 13, 2018 Category: Chemistry Authors: Binhong Yu Source Type: research

The influence of absorbing boundary conditions on the transition path time statistics
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04322A, PaperMichele Caraglio, Stefanie Put, Enrico Carlon, Carlo Vanderzande A novel analytical expression, explicitly taking into account absorbing boundaries, exactly describes TPT distributions for particles crossing a parabolic potential. 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 - September 13, 2018 Category: Chemistry Authors: Michele Caraglio Source Type: research

Relativistic corrections to the ground states of HD and D2 calculated without using the Born –Oppenheimer approximation
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04586K, PaperLiming Wang, Zong-Chao Yan Relativistic corrections to the ground states of HD and D2 are calculated to high accuracy in this work. 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 - September 13, 2018 Category: Chemistry Authors: Liming Wang Source Type: research

The nature of frontier orbitals under systematic ligand exchange in (pseudo-)octahedral Fe(II) complexes
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Raphael M. Jay, Sebastian Eckert, Mattis Fondell, Piter S. Miedema, Jesper Norell, Annette Pietzsch, Wilson Quevedo, Johannes Niskanen, Kristjan Kunnus, Alexander F öhlisch The impact of ligand substitution on metal-ligand covalency and the valence excited state landscape is investigated using resonant inelastic soft X-ray 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 - September 13, 2018 Category: Chemistry Authors: Raphael M. Jay Source Type: research

Chemical kinetics in an atmospheric pressure helium plasma containing humidity
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Sandra Schr öter, Apiwat Wijaikhum, Andrew R. Gibson, Andrew West, Helen L. Davies, Nicolas Minesi, James Dedrick, Erik Wagenaars, Nelson de Oliveira, Laurent Nahon, Mark J. Kushner, Jean-Paul Booth, Kari Niemi, Timo Gans, Deborah O'Connell Investigating the formation and kinetics of O and OH in a He –H2O plasma jet using absorption spectroscopy and 0D modelling. 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 - P...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - September 13, 2018 Category: Chemistry Authors: Sandra Schr öter Source Type: research

Excited State Intramolecular Proton Transfer in Julolidine Derivatives: an ab initio Study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04356F, PaperŠimon Budzák, Denis Jacquemin We study, with \textit{ab initio} tools, a series of recently prepared fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton Transfer (ESIPT). We show that the computed free energy change 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 - September 13, 2018 Category: Chemistry Authors: Šimon Budzák Source Type: research

The electrochemical properties of Co3O4 as a lithium-ion battery electrode: A first-principles study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04128H, Paperweiwei Liu, Woon-Ming Lau, Yanning Zhang Extensive first principles calculations were performed to study the structural and electrochemical features of Co3O4 during its lithiation process as an anode material for lithium-ion batteries (LIBs). We found that... 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 - September 13, 2018 Category: Chemistry Authors: weiwei Liu Source Type: research

Non-Nuclear Attractors in Small Charged Lithium Clusters, Limq (m = 2-5, q = ±1), with QTAIM and the Ehrenfest Force Partitioning
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05214J, PaperAlireza Azizi, Roya Momen, Tianlv Xu, Steven R Kirk, Samantha Jenkins In this investigation we explore the function and existence of the non-nuclear attractor (NNA) for a series of small charged lithium clusters Limq (m = 2-5, q = ±1) using... 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 - September 13, 2018 Category: Chemistry Authors: Alireza Azizi Source Type: research

First-principles study of anion diffusion in lead-free halide double perovskites
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04150D, PaperChunfeng Lan, Shuai Zhao, Jingting Luo, Ping Fan In this work, halide ion diffusion in lead-free halide double perovskites Cs2AgBiX6 (X = Cl, Br), Cs2AgSbCl6 and Cs2AgInCl6 was investigated 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 - September 13, 2018 Category: Chemistry Authors: Chunfeng Lan Source Type: research

Tuning the Photoreactivity of Z-Hexatriene Photoswitches by Substituents - A Non-Adiabatic Molecular Dynamics Study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05181J, PaperEnrico Tapavicza, Travis Thompson, Kenneth Redd, Dan Kim To understand how substituents can be used to increase the quantum yield of photochemical electrocyclic ring-closing of the Z-hexa-1,3,5-triene (HT) photoswitch forming cyclohexadiene (CHD), we investigate the S1 photo dynamics... 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 - September 13, 2018 Category: Chemistry Authors: Enrico Tapavicza Source Type: research

Chain-propagation, chain-transfer, and hydride-abstraction by cyclic carbocations on water surfaces
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04993A, PaperShinnosuke Ishizuka, Akira Matsugi, Tetsuya Hama, Shinichi Enami Atmospheric particles contain a wide range of oligomers, while the formation mechanism and the origin of complexity are still unclear. Here we report the direct detection of carbocationic oligomers generated... 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 - September 12, 2018 Category: Chemistry Authors: Shinnosuke Ishizuka Source Type: research

Competition between hydrogen bonds and van der Waals force in intermolecular structure formation of protonated branched-chain alcohol clusters
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05222K, PaperNatsuko Sugawara, Po-Jen Hsu, Asuka Fujii, Jer-Lai Kuo To investigate influence of bulky alkyl groups on hydrogen-bonded (H-bonded) network structures of alcohols, infrared (IR) spectra of protonated clusters of 2-propanol (2-PrOH) and tert-butyl alcohol (t-BuOH) were observed 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 - September 12, 2018 Category: Chemistry Authors: Natsuko Sugawara Source Type: research

Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis –trans azobenzene photoisomerization
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03851A, PaperLing Yue, Yajun Liu, Chaoyuan Zhu Quantum yields simulated by LR-TDDFT and SF-TDDFT methods for azobenzene photoisomerizations. 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 - September 12, 2018 Category: Chemistry Authors: Ling Yue Source Type: research

Electronic structure, optical and photocatalytic performance of SiC –MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03933J, PaperH. U. Din, M. Idrees, Gul Rehman, Chuong V. Nguyen, Li-Yong Gan, Iftikhar Ahmad, M. Maqbool, B. Amin The stacking of monolayers in the form of van der Waals heterostructures is a useful strategy for band gap engineering and the control of dynamics of excitons for potential nano-electronic devices. 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 - September 12, 2018 Category: Chemistry Authors: H. U. Din Source Type: research

The Effect of Graphene on Surface Plasmon Resonance of Metal Nanoparticles
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03293A, PaperHaiyan Nan, Zhirong Chen, Jie Jiang, Jiaqi Li, Weiwei Zhao, Zhenhua Ni, Xiaofeng Gu, Shaoqing Xiao Two transparent graphene-metal nanoparticles (NPs) hybrid schemes namely Au NPs covered by graphene layers and Au NPs encapsulated by graphene layers are presented and the effect of graphene on 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 - September 12, 2018 Category: Chemistry Authors: Haiyan Nan Source Type: research

Identification of the maze in the conformational landscape of fenchol
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04011G, PaperElias M Neeman, Th érèse Huet The rotational spectrum of the bicyclic molecule fenchol (C10H18O, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol) - a biogenic volatile organic coumpound - was recorded in the gas phase using an impulse Fourier transform microwave spectrometer... 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 - September 12, 2018 Category: Chemistry Authors: Elias M Neeman Source Type: research

Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(II) in water
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04355H, PaperFrancesco Stellato, Matteo Calandra, Francesco D'Acapito, Emiliano De Santis, Giovanni La Penna, Giancarlo Rossi, Silvia Morante We develop a multi-scale theoretical approach aimed at calculating from first-principle X-ray absorption spectra of liquid solutions and disordered systems. We test the method by considering the paradigmatic case 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 - September 12, 2018 Category: Chemistry Authors: Francesco Stellato Source Type: research

The impact of lipid oxidation on functioning of a lung surfactant model
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04496A, PaperBeata Korchowiec, Anna Stachowicz, Lukasz Cwiklik, Jacek Korchowiec, Ewa Rogalska Apart from being responsible for sufficient pulmonary compliance and preventing alveolar collapse, lung surfactant (LS) also forms the first barrier for uptake of inhaled pathogens. As such it is susceptible... 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 - September 12, 2018 Category: Chemistry Authors: Beata Korchowiec Source Type: research

Correction: Surface induced smectic order in ionic liquids – an X-ray reflectivity study of [C22C1im]+[NTf2]−
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Julian Mars, Binyang Hou, Henning Weiss, Hailong Li, Oleg Konovalov, Sven Festersen, Bridget M. Murphy, Uta R ütt, Markus Bier, Markus Mezger 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 - September 12, 2018 Category: Chemistry Authors: Julian Mars Source Type: research

Estimation of diffusive states from single-particle trajectory in heterogeneous medium using machine-learning methods
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Yu Matsuda, Itsuo Hanasaki, Ryo Iwao, Hiroki Yamaguchi, Tomohide Niimi We propose a novel approach to analyze random walks in heterogeneous medium using a hybrid machine-learning method based on a gamma mixture and a hidden Markov model. 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 - September 12, 2018 Category: Chemistry Authors: Yu Matsuda Source Type: research

Anchoring of Carboxyl-Functionalized Porphyrins on MgO, TiO2, and Co3O4 Nanoparticles
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04873H, PaperFabian Kollhoff, Johannes Schneider, Gao Li, Barkaoui Sami, Wenjie Shen, Thomas Berger, Oliver Diwald, Joerg Libuda Hybrid materials consisting of functional organic molecules on metal oxide nanomaterials are key components in emerging technologies, for example in energy conversion and molecular electronics. In this work, we present... 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 - September 12, 2018 Category: Chemistry Authors: Fabian Kollhoff Source Type: research

Two-photon chiro-optical properties of gold Au25 nanoclusters
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05256E, CommunicationJoanna Olesiak-Banska, Magdalena Waszkielewicz, Marek Samoc Atomically-precise chiral gold nanoclusters hold promise for an accurate manipulation of chiro-optical properties, both in linear and nonlinear optics regime. Here, we present the determination of two-photon linear-circular dichroism 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 - September 12, 2018 Category: Chemistry Authors: Joanna Olesiak-Banska Source Type: research

Solution-processed resistive switching memory devices based on hybrid organic –inorganic materials and composites
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03945C, PerspectiveYingying Shan, Zhensheng Lyu, Xinwei Guan, Adnan Younis, Guoliang Yuan, Junling Wang, Sean Li, Tom Wu We review emerging low-cost solution-processed resistive random-access memory (ReRAM) made of either hybrid nanocomposites or hybrid organo-lead halide perovskites. 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 - September 11, 2018 Category: Chemistry Authors: Yingying Shan Source Type: research

Amide –imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04817G, PerspectiveBella L. Grigorenko, Maria G. Khrenova, Alexander V. Nemukhin Amide –imide tautomerization in Gln is critical in the mechanisms of enzyme-catalyzed hydrolysis of GTP and light-induced activation of BLUF domains. 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 - September 11, 2018 Category: Chemistry Authors: Bella L. Grigorenko Source Type: research

Influence of crystallographic environment on scandium K-edge X-ray absorption near-edge structure spectra
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04413A, PaperMathieu Chass é, Amélie Juhin, Delphine Cabaret, Steven Delhommaye, Delphine Vantelon, Georges Calas First Sc K-edge XANES spectra calculations using first-principles methods to explore the physical chemistry of this elusive element. 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 - September 11, 2018 Category: Chemistry Authors: Mathieu Chass é Source Type: research

Electronic structure of the para-dinitrobenzene radical anion: A combined 2D photoelectron imaging and computational study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04877K, PaperCate S Anst öter, Thomas Erich Gartmann, Laurence H Stanley, Anastasia V. Bochenkova, Jan RR Verlet The para-dinitrobenzene radical anion has been studied by 2D photoelectron imaging within the energy range of 2.5 eV above the detachment threshold. Supporting electronic structure calculations at the XMCQDPT2 level... 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 - September 11, 2018 Category: Chemistry Authors: Cate S Anst öter Source Type: research

Charged impurity-tuning of midgap states in biased Bernal bilayer black phosphorus: Anisotropic electronic phase transition
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04446E, PaperP. T. T. Le, Kavoos Mirabbaszadeh, Masoumeh Davoudiniya, Mohsen Yarmohammadi In this paper, we analytically investigate the electronic density of states~(DOS) of bilayer Bernal black phosphorus (BBP) in order to study the anisotropic electronic phase transition. We employ the Green's... 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 - September 11, 2018 Category: Chemistry Authors: P. T. T. Le Source Type: research

Computational investigation of gas detection and selectivity on TiStext-decoration:underline"3 nanoflakes supported by experimental evidence
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05026K, PaperMasoud Aryanpour, Nassim Rafiefard, Seyed Hossein Hosseini Shokouh, Somayeh Fardindoost, Azam Iraji zad Titanium trisulfide (TiStext-decoration:underline"3), a transition metal chalcogenide, bears the potential to replace silicon, when taking the form of nanoflakes, due to its favorable band gap and optical response. In this... 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 - September 11, 2018 Category: Chemistry Authors: Masoud Aryanpour Source Type: research

Bayesian nested sampling analysis of single particle tracking data: maximum likelihood model selection applied to stochastic diffusivity data
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04043E, PaperSamudrajit Thapa, Michael Andersen Lomholt, Jens Krog, Andrey Cherstvy, Ralf Metzler We employ Bayesian statistics and nested-sampling algorithm to compare and rank multiple models of ergodic diffusion (including anomalous diffusion models) as well as to assess their optimal parameters for dedicated... 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 - September 11, 2018 Category: Chemistry Authors: Samudrajit Thapa Source Type: research

Fluctuations near the liquid-liquid transition in a model of silica
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04237C, PaperJingxiang Guo, Jeremy C Palmer We perform large-scale molecular dynamics (MD) simulations of systems with up to 216,000 atoms to study the low-temperature behavior of the mWAC model of silica. Recent studies show that mWAC... 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 - September 11, 2018 Category: Chemistry Authors: Jingxiang Guo Source Type: research

How Do the Hydrocarbon Chain Length and Hydroxyl Group Position Influence the Solute Dynamics in Alcohol-Based Deep Eutectic Solvents?
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04859B, PaperSk Saddam Hossain, Anunay Samanta Deep Eutectic Solvents (DESs) have received considerable attention in recent years as new sustainable green media and some of their interesting properties have stimulated investigations on the microscopic solution structure,... 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 - September 11, 2018 Category: Chemistry Authors: Sk Saddam Hossain Source Type: research

Cu(I) vs. Ru(II) complexes — photophysical and electrochemical behavior of a series of structurally related photosensitizers
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04595J, PaperYing Zhang, Philipp Traber, Linda Zedler, Stephan Kupfer, Stefanie Gr äfe, Martin Schulz, Wolfgang Frey, Michael Karnahl, Benjamin Dietzek Heteroleptic Cu(I) complexes are a promising alternative towards traditional Ru(II) photosensitizers. In particular, Cu(I) complexes of the type [Cu(N^N)(P^P)]+, where N^N represents a diimine and P^P a bulky diphosphine ligand,... 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 - September 11, 2018 Category: Chemistry Authors: Ying Zhang Source Type: research

Anomalous diffusion of polystyrene from an attractive substrate based on all-atom simulation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04177F, PaperBingjie Zhang, Xiuli Cao, Ge Zhou, Nanrong Zhao The diffusion of polystyrene (PS) polymer chains from hydroxy (-OH)-terminated Si surface with different grafting densities $\phi_G$, is studied based on all-atom simulation. Our particular attention is paid to 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 - September 11, 2018 Category: Chemistry Authors: Bingjie Zhang Source Type: research

Determination of the local structure of Sr2 −xMxIrO4 (M = K, La) as a function of doping and temperature
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03756F, PaperKensei Terashima, Eugenio Paris, Eduardo Salas-Colera, Laura Simonelli, Boby Joseph, Takanori Wakita, Kazumasa Horigane, Masanori Fujii, Kaya Kobayashi, Rie Horie, Jun Akimitsu, Yuji Muraoka, Takayoshi Yokoya, Naurang Lal Saini The carrier doping effect on the local lattice structure of Sr2IrO4 has been studied by extended X-ray absorption fine structure measurements. 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. ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - September 10, 2018 Category: Chemistry Authors: Kensei Terashima Source Type: research

The effect of the surface coverage on N2, NO and N2O formation over Pt(111)
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04066D, PaperJuan David Gonzalez, Kambiz Shojaee, Brian S. Haynes, Alejandro Montoya The effect of surface coverage of species, θ, on the kinetic parameters of N2, NO and N2O formation in a system simulating ammonia oxidation over Pt(111) have been studied 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 - September 10, 2018 Category: Chemistry Authors: Juan David Gonzalez Source Type: research

Arsenene nanoribbon edge-resolved strong magnetism
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04891F, Papersanmei wang, Xi Zhang, Yongli Huang, Changqing Sun We proposed a mechanism to induce a strong magnetism up to 8.58 emu/g of the hexagonal-phase arsenene nanoribbon (AsNR) from the perspective of edge quantum entrapment. Consistency between bond-order-length-strength correlation... 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 - September 10, 2018 Category: Chemistry Authors: sanmei wang Source Type: research

A Computational Approach to Interface Engineering of Lead-Free CH3NH3SnI3 Highly-Efficient Perovskite Solar Cells
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03660H, PaperMasoud Lazemi, Saeid Asgharizadeh, Stefano Bellucci Perovskite solar cells (PSCs) based on organic-inorganic metal halide perovskite are a recent ground-breaking advancement in attaining power conversion efficiencies exceeding 21%. However, the toxicity of lead in these PSCs... 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 - September 10, 2018 Category: Chemistry Authors: Masoud Lazemi Source Type: research