Deep core photoionization of iodine in CH3I and CF3I molecules: how deep down does the chemical shift reach?
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Nacer Boudjemia, Kari J änkälä, Tatsuo Gejo, Kiyonobu Nagaya, Kenji Tamasaku, Marko Huttula, Maria Novella Piancastelli, Marc Simon, Masaki Oura Hard X-ray electron spectroscopic study of iodine 1s and 2s photoionization of iodomethane (CH3I) and trifluoroiodomethane (CF3I) molecules is 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 22, 2019 Category: Chemistry Authors: Nacer Boudjemia Source Type: research

Tunable electronic properties of an Sb/InSe van der Waals heterostructure by electric field effects
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07407K, PaperZhihui Zhang, Yan Zhang, Zifeng Xie, Xing Wei, Tingting Guo, Jibin Fan, Lei Ni, Ye Tian, Jian Liu, Li Duan An Sb/InSe heterostructure manifests a varied direct bandgap under an electric field which is more favorable to FETs and MEMS 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 - February 22, 2019 Category: Chemistry Authors: Zhihui Zhang Source Type: research

Immobilisation of sulphur on cathodes of lithium –sulphur batteries via B-doped atomic-layer carbon materials
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07736C, PaperDewei Rao, Huan Yang, Xiangqian Shen, Xiaohong Yan, Guanjun Qiao B-Doped graphdiyne can suppress dissolution of sulphides as the polarized B sites and acetenyl groups have strong attraction to sulphides. 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 22, 2019 Category: Chemistry Authors: Dewei Rao Source Type: research

Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00167K, PaperGiovanni Barcaro, Luca Sementa, Vincenzo Carravetta, Taka-aki Yano, Masahiko Hara, Susanna Monti A glycine droplet has landed on the rutile (110) surface, the solute units interact with the surface and those close to each other can form chains. 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 22, 2019 Category: Chemistry Authors: Giovanni Barcaro Source Type: research

Cyclization Reaction Dynamics of an Inverse Type Diarylethene Derivative as Revealed by Time-Resolved Absorption and Fluorescence Spectroscopies
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07393G, PaperHikaru Sotome, Daichi Kitagawa, Tatsumoto Nakahama, Syoji Ito, Seiya Kobatake, Masahiro Irie, Hiroshi Miyasaka Photocyclization reaction dynamics of an inverse type diarylethene derivative  was investigated in alkane solutions by means of ultrafast laser spectroscopies. Femtosecond transient absorption spectroscopy showed that the Franck-Condon state formed 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 22, 2019 Category: Chemistry Authors: Hikaru Sotome Source Type: research

Ice Ih vs. ice III along the homogeneous nucleation line
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07432A, PaperJorge R. Espinosa, Angel L. Diez, Carlos Vega, Chantal Valeriani, Jorge Ramirez, Eduardo Sanz The melting and the homogeneous nucleation lines of the TIP4P/Ice water model closely resemble the experimental ones. Computer simulations show that a change in the nucleating ice polymorph from ice Ih to ice III justifies the slope sign inversion of the homogeneous nucleation line. 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....
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 22, 2019 Category: Chemistry Authors: Jorge R. Espinosa Source Type: research

Role of the direct and inverted undoped Spiro-OMeTAD - perovskite architectures in determining solar cells performances: an investigation via electrical impedance spectroscopy
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00564A, PaperMarianna Ambrico, Paolo Francesco Ambrico, Luisa De Marco, rosabianca iacobellis, Teresa Ligonzo, Arianna D'Abramo This work shows an investigation on the reasoning behind the dependence of the perovskite solar cells photovoltaic efficiencies on the relative position of the undoped Spiro-OMeTAD hole transport material respect... 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 22, 2019 Category: Chemistry Authors: Marianna Ambrico Source Type: research

Is it possible for short peptide composed of positively- and negatively-charged “hydrophilic” amino acid residue-clusters to form metastable “hydrophobic” packing ?
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00103D, PaperHiroshi Nishigami, Jiyoung Kang, Ryu-ichiro Terada, Hiori Kino, Kazuhiko Yamasaki, Masaru Tateno We theoretically and experimentally analyzed a conformational ensemble of a small, characteristic polypeptide consisting of positively- and negatively-charged amino acid residue clusters, (Lys)9(Glu)9(Lys)9, designed based on the supercoiled DNA-recognition (SDR)... 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 22, 2019 Category: Chemistry Authors: Hiroshi Nishigami Source Type: research

Band Alignment in Quantum Wells from Automatically Tuned DFT+U
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00122K, PaperGrigory Kolesov, Chungwei Lin, Andrew Knyazev, Keisuke Kojima, Joseph Katz, Koichi Akiyama, Eiji Nakai, Hiroyuki Kawahara Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density... 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 22, 2019 Category: Chemistry Authors: Grigory Kolesov Source Type: research

Complete catalog of ground-state diagrams for the general three-state lattice-gas model with nearest-neighbor interactions on a square lattice
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07721E, PaperDaniel Silva, Per Arne Rikvold The ground states of the general three-state lattice-gas (equivalently, $S=1$ Ising) model with nearest-neighbor interactions on a square lattice are explored in the full, five-dimensional parameter space of three interaction... 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 22, 2019 Category: Chemistry Authors: Daniel Silva Source Type: research

Gold Substrates of Controlled Roughness and Electrokinetic Properties Formed by Nanoparticle Deposition
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00440H, PaperMaria Morga, Ma łgorzata Nattich-Rak, Magdalena Oćwieja, Zbigniew Adamczyk Kinetics of positively charged gold particles (10 nm in diameter) self-assembly on modified silicon substrates (wafers) under diffusion-controlled transport was studied using the scanning electron microscopy (SEM) and the atomic... 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 22, 2019 Category: Chemistry Authors: Maria Morga Source Type: research

Tuning of the gold work function by carborane films studied using Density Functional Theory
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00346K, PaperMartin Hladik, Aliaksei Vetushka, Anton ín Fejfar, Hector Vazquez Using Density Functional Theory including van der Waals interactions, we calculate the adsorption and electronic properties of dithiol-dicarba-closo-dodecaboranes chemisorbed on Au(111) surfaces. Carborane molecules consist of a cage-like structure made... 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 22, 2019 Category: Chemistry Authors: Martin Hladik Source Type: research

Stereocomplex formation in mixed polymers filled with two-dimensional nanofillers
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07839D, PaperZhouzhou Gu, Ying Xu, Qingqiang Lu, Cunhao Han, Rongjuan Liu, Zhiping Zhou, Tongfan Hao, Yijing Nie The presence of nanofillers, such as graphene, can effectively promote the stereocomplex formation in poly(L-lactide)/poly(D-lactide) blends. However, the detailed microscopic mechanism of the improved formation of stereocomplex crystallites (SCs) 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 - February 22, 2019 Category: Chemistry Authors: Zhouzhou Gu Source Type: research

The influence of nanoparticles on the excitation energies of the photochromic dihydroazulene/vinylheptafulvene (DHA/VHF) system
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06539J, PaperAndreas Erbs Hillers-Bendtsen, Mia Harring Hansen, Kurt V Mikkelsen This paper studies how nanoparticles affect photochromic systems, focussing on the influence of gold nanoparticles on the op- tical properties of the dihydroazulene/vinylheptafulvene system. This investigation is done using 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 22, 2019 Category: Chemistry Authors: Andreas Erbs Hillers-Bendtsen Source Type: research

Influence of Nanopore Density on Ethylene/Acetylene Separation by Monolayer Graphene
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00682F, PaperBo Jin, Xin Zhang, Fei Li, Ning Zhang, Zewen Zong, Shi-Wei Cao, Zhan Li, ximeng chen The use of nanoporous graphene for separation has attracted increasing interest over the past few years. Nanopore size, temperature, pressure and functionalization are vital for selectivity, but the influence 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 22, 2019 Category: Chemistry Authors: Bo Jin Source Type: research

Deuterium Isotope Effect in Fluorescence of Gaseous Oxazine Dyes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP05731A, PaperMatthew Kusinski, Jayashree Nagesh, Magarita Gladkikh, Artur Izmaylov, Rebecca A. Jockusch The increased utility of fluorescence-based methods in recent years has highlighted the need for brighter, more efficient fluorophores. In order to design these fluorophores, an improved fundamental understanding is necessary... 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 22, 2019 Category: Chemistry Authors: Matthew Kusinski Source Type: research

Comparison of Hydrogen Vacancies in KDP and ADP Crystals: A Combination of Density Functional Theory Calculation and Experiment
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07685E, Papertingting sui, Yafei Lian, Mingxia Xu, Lisong Zhang, Yanlu Li, Xian Zhao, Xinguang Xu, Xun Sun The hydrogen vacancy (VH) is the most common point defect that may lead to optical damage of potassium dihydrogen phosphate (KDP) and its analog ammonium dihydrogen phosphate (ADP), further limiting... 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 22, 2019 Category: Chemistry Authors: tingting sui Source Type: research

Adsorption, surface relaxation and electrolyte structure at Pt(111) electrodes in non-aqueous and aqueous acetonitrile electrolytes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00499H, PaperGary Harlow, Iain Aldous, Paul Thompson, Yvonne Grunder, Laurence Hardwick, Chris Lucas In situ electrochemical surface x-ray diffraction was employed to investigate the atomic scale structure of the electrochemical double layer and the relaxation at the Pt(111) electrode surface in non-aqueous 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 - February 21, 2019 Category: Chemistry Authors: Gary Harlow Source Type: research

Enhanced convective dissolution due to an A+B →C reaction: control of the non-linear dynamics via solutal density contributions
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07642A, PaperMamta Jotkar, Anne De Wit, Laurence Rongy Chemical reactions can have a significant impact on convective dissolution in partially miscible stratifications in porous media and are able to enhance the asymptotic flux with respect to the non-reactive... 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 21, 2019 Category: Chemistry Authors: Mamta Jotkar Source Type: research

Role of Suppressed Oxygen Vacancy in BiFeO3 Nanofiller to Improve the Polar Phase and Multifunctional Performance of Poly(vinylidene fluoride)
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07281G, PaperAbhishek Sasmal, Shrabanee Sen, Parukuttyamma Sujatha Devi In the present work, we report the enhanced dielectric, ferroelectric, energy storage and energy harvesting performance of citrate-gel synthesized Bi1-xBaxFeO3 (x = 0, 0.05, 0.10) incorporated Poly(vinylidene fluoride) (PVDF) matrix.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 21, 2019 Category: Chemistry Authors: Abhishek Sasmal Source Type: research

Shear heating, flow, and friction of confined molecular fluids at high pressure
In this 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 21, 2019 Category: Chemistry Authors: James Patrick Ewen Source Type: research

NASICON-type polymer-in-ceramic composite electrolytes for lithium batteries
In this study composite... 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 21, 2019 Category: Chemistry Authors: Simone Bonizzoni Source Type: research

Enhancing the Electrocatalytic Activity of 2H-WS2 for Hydrogen Evolution via Defect Engineering
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00722A, PaperLongfei Wu, Arno J. F. van Hoof, Nelson Yaw Dzade, Lu Gao, Marie-Ingrid Richard, Heiner Friedrich, Nora Henriette De Leeuw, Emiel J.M. Hensen, Jan Philipp Hofmann Transition metal dichalcogenides (TMDs), such as MoS2 and WS2, are promising alternative non-noble metal catalysts to drive the electrocatalytic H2 evolution reaction (HER). However, their catalytic performance is inherently limited... 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 21, 2019 Category: Chemistry Authors: Longfei Wu Source Type: research

The pseudo- π model of the Induced Magnetic Field: Fast and Accurate Visualization of Shielding and Deshielding Cones in Planar Conjugated Hydrocarbons and Spherical Fullerenes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00836E, PaperNickolas D. Charistos, Alvaro Munoz-Castro , Michael p. Sigalas The induced magnetic fields originating from the π system of planar conjugated polycyclic hydrocarbons and spherical fullerenes are accuratelly resproduced by their corresponding hydrogen skeletal models (HSMs). Moreover, the individual... 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 21, 2019 Category: Chemistry Authors: Nickolas D. Charistos Source Type: research

A Comparison Between Hydrogen and Halogen Bonding: The Hypohalous Acid-Water Dimers, HOX –H2O (X=F, Cl, Br)
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00422J, PaperMark Edward Wolf, Boyi Zhang, Justin Turney, Henry F. Schaefer Hypohalous acids (HOX) are a class of molecules that play a key role in the atmospheric seasonal depletion of ozone and have the ability to form both hydrogen and halogen... 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 21, 2019 Category: Chemistry Authors: Mark Edward Wolf Source Type: research

Computational Modelling of Atomic Layer Etching of Chlorinated Germanium Surfaces by Argon
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00125E, CommunicationShenli Zhang, Yihan Huang, Gulcin Tetiker, Saravanapriyan Sriraman, Alex Paterson, Roland Faller The atomic layer etching of chlorinated germanium surfaces under argon bombardment was simulated using molecular dynamics with a newly fitted Tersoff potential. The chlorination energy determines the threshold energy 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 21, 2019 Category: Chemistry Authors: Shenli Zhang Source Type: research

Theoretical study of single transition metal atoms modified MoP as nitrogen reduction electrocatalysts
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00621D, PaperMiaomiao Han, Guozhong Wang, Haimin Zhang, Huijun Zhao It is highly attractive but challenging to develop earth-abundant electrocatalysts for nitrogen (N2) fixation. Here, by means of of density functional theory (DFT), we systematically investigate various single transition metal... 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 21, 2019 Category: Chemistry Authors: Miaomiao Han Source Type: research

Electrochemical hydrogenation of non-aromatic carboxylic acid derivatives as a sustainable synthesis process: from catalyst design to device construction
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07445C, PerspectiveMasaaki Sadakiyo, Shinichi Hata, Takashi Fukushima, Gergely Juh ász, Miho Yamauchi Electrochemical hydrogenation of a carboxylic acid using water as a hydrogen source is an environmentally friendly synthetic process for upgrading bio-based chemicals. We systematically studied electrochemical hydrogenation of non-aromatic carboxylic... 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 21, 2019 Category: Chemistry Authors: Masaaki Sadakiyo Source Type: research

Three-dimensional image based modelling of transport parameters in lithium –sulfur batteries
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Chun Tan, Matthew D. R. Kok, Sohrab R. Daemi, Daniel J. L. Brett, Paul R. Shearing A sulfur electrode was imaged with X-ray micro and nano computed tomography for the modelling of effective molecular diffusivity and electrical conductivity through flux based simulations. 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 20, 2019 Category: Chemistry Authors: Chun Tan Source Type: research

General existence of flexural mode doublets in nanowires targeting vectorial sensing applications
Phys. Chem. Chem. Phys., 2019,21,4136-4144 DOI: 10.1039/C8CP05408H, PaperZhuoqun Zheng, Haifei Zhan, Yihan Nie, Arixin Bo, Xu Xu, Yuantong Gu Generally existing flexural mode doublets in silicon nanowires. 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 20, 2019 Category: Chemistry Authors: Zhuoqun Zheng Source Type: research

1H NMR study of molecular order and dynamics in the liquid crystal CB-C9-CB
Phys. Chem. Chem. Phys., 2019,21,4523-4537 DOI: 10.1039/C8CP06868B, PaperAlina Aluculesei, Hugo Cachitas, Jos é Carvalho, Fabian Vaca Chavez, João L. Figueirinhas, Pedro José Sebastião, Carlos Cruz, Maria Gabriela Tamba, Alexandra Kohlmeier, Georg H. Mehl The first study combining proton NMR spectroscopy and relaxometry in the nematic and Ntb phases of the CB-C9-CB dimer. 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 20, 2019 Category: Chemistry Authors: Alina Aluculesei Source Type: research

Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systems
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00618D, PaperJingwei Liu, Guangtao Yu, Ran Zhang, Xuri Huang, Wei Chen Both the cubic and tetragonal SnP systems, with a layered structure similar to phosphorene, can exhibit a considerably high HER catalytic activity over a wide range of hydrogen coverage. 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 20, 2019 Category: Chemistry Authors: Jingwei Liu Source Type: research

Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalysts
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07317A, PaperMeiling Hou, Xin Zhang, Shandong Yuan, Wanglai Cen Double-GrN remarkably enhanced the catalytic efficiency for O2 dissociation reactions and accelerates the generation of highly chemically reactive oxygen functional groups. The promotion effect is ascribed to the reduction of the work function of carbocatalysts due to N doping, which facilitates the transfer of electrons from carbocatalysts to the adsorbed O2 molecules for their activation. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of th...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 20, 2019 Category: Chemistry Authors: Meiling Hou Source Type: research

Charge carrier recombination dynamics in a bi-cationic perovskite solar cell
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07461E, PaperJia-Shang Zhao, Hao-Yi Wang, Man Yu, Ming-Yang Hao, Shuai Yuan, Yujun Qin, Li-Min Fu, Jian-Ping Zhang, Xi-Cheng Ai A novel biphasic trap-assisted charge carrier recombination mechanism is proposed for a bi-cationic MAxFA1 −xPbI3 perovskite solar cell. 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 20, 2019 Category: Chemistry Authors: Jia-Shang Zhao Source Type: research

Reductive reactions via excess Li in mixture electrolytes of Li ion batteries: an ab initio molecular dynamics study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP04907F, PaperWoon Ih Choi, Min Sik Park, Youngseon Shim, Dong Young Kim, Yoon-Sok Kang, Hyo Sug Lee, Meiten Koh Ab initio molecular dynamics with mixture electrolytes enables formation of gas molecules and the ingredients of a battery SEI. 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 20, 2019 Category: Chemistry Authors: Woon Ih Choi Source Type: research

Tritium trapping and migration mechanisms in Li2O: a first-principles study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07187J, PaperXin Xiang, Guikai Zhang, Feilong Yang, Tao Tang The tritium migration mechanism in Li2O is that the bred tritium is firstly trapped by oxygen vacancies, the tritium detrapped from oxygen vacancies subsequently forms tritium substituents, which then migrate by hopping along the lithium lattice. 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 20, 2019 Category: Chemistry Authors: Xin Xiang Source Type: research

Superconductivity in bilayer graphene intercalated with alkali and alkaline earth metals
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00176J, PaperArtur P. Durajski, Kamil M. Skoczylas, Rados ław Szczȩśniak With the enormous research activity focused on graphene in recent years, it is not surprising that graphene superconductivity has become an attractive area of research. 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 20, 2019 Category: Chemistry Authors: Artur P. Durajski Source Type: research

Strong influence of weak hydrogen bonding on actinide –phosphonate complexation: accurate predictions from DFT followed by experimental validation
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00479C, PaperAditi Chandrasekar, Tapan K. Ghanty, C. V. S. Brahmmananda Rao, Mahesh Sundararajan, N. Sivaraman DFT rightly predicts weak-hydrogen-bond mediated preferential stability of a uranyl –organophosphonate complex, subsequently validated by complexation 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 - February 20, 2019 Category: Chemistry Authors: Aditi Chandrasekar Source Type: research

Interface Schottky barrier in Hf2NT2/MSSe (T = F, O, OH; M = Mo, W) heterostructures
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00028C, PaperTao Jing, Dongmei Liang, Jinxin Hao, Mingsen Deng, Shaohong Cai The choice of different surface atomic layers of MoSSe or WSSe in contact with Hf2NT2 can lead to significantly different SBHs. 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 20, 2019 Category: Chemistry Authors: Tao Jing Source Type: research

Endohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals: a theoretical study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00634F, CommunicationVasilij Dubrovin, Li-Hua Gan, Bernd B üchner, Alexey A Popov, Stanislav Avdoshenko The ordering of endohedral clusterfullerenes Sc3N@C80and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages... 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 20, 2019 Category: Chemistry Authors: Vasilij Dubrovin Source Type: research

On the structural origin of free volume in 1-alkyl-3-methylimidazolium ionic liquid mixtures: a SAXS and 129Xe NMR study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00587K, PaperCameron Charles Weber, Nicholas Jan Brooks, Franca Castiglione, Michele Mauri, Roberto Simonutti, Andrea Mele, Tom Welton Ionic liquid (IL) mixtures enable the design of fluids with finely tuned structural and physicochemical properties for myriad applications. In order to rationally develop and design IL mixtures with 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 20, 2019 Category: Chemistry Authors: Cameron Charles Weber Source Type: research

Structural Evolution and Electronic Properties of CoSin − (n = 3-12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07734G, PaperBin Yang, Xi-Ling Xu, Hong-Guang Xu, Umar Farooq, Weijun Zheng The structural and electronic properties of cobalt-doped silicon clusters, CoSin− (n = 3-12), are investigated using mass-selected anion photoelectron spectroscopy combined with quantum chemistry calculations. The critical size from exohedral... 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 20, 2019 Category: Chemistry Authors: Bin Yang Source Type: research

Oxidative addition of carbon dioxide into mesoionics
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07321J, PaperSimon Mathieu, Georges Trinquier To what extent can purpose-built carbenes capture CO2 in mesoionic compounds? 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 20, 2019 Category: Chemistry Authors: Simon Mathieu Source Type: research

A new method to analyze and understand molecular linear and nonlinear optical responses via Field-Induced Functions. A straightforward alternative to Sum-Over-States (SOS) analysis
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07362G, PaperNicol ás Otero, Panagiotis Karamanis, Marcos Mandado Sum-Over-States (SOS) method allows the computation of polarizabilities and hyperpolarizabilities, additively, from the contributions of different electronic excited states in a given molecule or cluster. Subsequent analysis of the main... 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 20, 2019 Category: Chemistry Authors: Nicol ás Otero Source Type: research

Targeted and selective HOMO energy control by fine regulation of molecular planarity and its effect on interfacial charge transfer process in dye-sensitized solar cells
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00091G, PaperFengyu Zhang, Ran Wang, Yajun Wang, Xiaomin Zhang, Bo Liu As the in-depth development of the organic dyes, the targeted and selective energy control becomes a more and more important project. Herein, with exactly same donor and acceptor segments, four... 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 20, 2019 Category: Chemistry Authors: Fengyu Zhang Source Type: research

Out-of-plane magnetic anisotropy energy in the Ni3Bz3 molecule
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP04251A, PaperTom ás Alonso-Lanza, Jhon W. González, Faustino Aguilera-Granja, Andrés Ayuela Ni3Bz3 molecule shows a large magnetic anisotropy energy of 8 meV, with the easy axis perpendicular to the plane of Ni metal atoms. Note that the corresponding bare Ni3 cluster has an in-plane easy axis. 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 19, 2019 Category: Chemistry Authors: Tom ás Alonso-Lanza Source Type: research

Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00105K, PaperMariusz Rado ń Wave function and DFT methods tested against quantitative, experimentally-derived benchmark data of relative spin-state energetics for iron complexes. 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 19, 2019 Category: Chemistry Authors: Mariusz Rado ń Source Type: research

Impact of Y3+-ions on the structure and phase behavior of phospholipid model membranes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07413E, PaperSteffen Bornemann, Marius Herzog, Roland Winter Trivalent yttrium cations are able to mimic the behavior of Ca2+ in many important biochemical processes, and their application in medicinal chemistry has increased in recent years. While the effect... 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 19, 2019 Category: Chemistry Authors: Steffen Bornemann Source Type: research

Impact of bound ionic defects on hydration of acceptor-doped proton-conducting perovskites
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07745B, PaperLev Putilov, Vladislav Tsidilkovski The role of various acceptor-bound states of ionic defects in defect thermodynamics and hydration of acceptor-doped proton-conducting perovskites is theoretically studied. It is shown that the relation between the trapping... 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 19, 2019 Category: Chemistry Authors: Lev Putilov Source Type: research

The impact of chemical order on defect transport in mixed pyrochlores
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07597B, PaperBlas Pedro Uberuaga, Romain Perriot, Ghanshyam Pilania Using temperature accelerated dynamics, an accelerated molecular dynamics method, we examine the relationship between composition and cation ordering and defect transport in the mixed pyrochlore Gd$_2$(Ti$_{1-x}$Zr$_x$)$_2$O$_7$, using the oxygen vacancy... 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 19, 2019 Category: Chemistry Authors: Blas Pedro Uberuaga Source Type: research