Alternating Electric Fields Induced Ion Current Rectification and Electroosmotic Pump in Ultranarrow Charged Carbon Nanocones
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05285A, PaperWen Li, Wensen Wang, Quangang Hou, Youguo Yan, Caili Dai, Jun Zhang Pumping fluid in ultranarrow (sub-2 nm) synthetic channels, in analogous to protein channels, has widespread applications in nanofluidic devices, molecular separation and related fields. In this work, molecular dynamics 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 - October 17, 2018 Category: Chemistry Authors: Wen Li Source Type: research

Precise estimation of transfer free energies for ionic species between similar media
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05331F, PaperCarmen Esposito, Andreas Vitalis Transfer properties and partition coefficients for individual ions are relevant in a variety of scientific and engineering contexts, such as predicting the effects of different electrolytes on biomacromolecules in 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 - October 17, 2018 Category: Chemistry Authors: Carmen Esposito Source Type: research

Partitioning of nanoscale particles on a heterogeneous multicomponent lipid bilayer
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05710A, PaperKai Yang, Ran Yang, Xiaodong Tian, Kejie He, Seth Leon Filbrun, Ning Fang, Yu-qiang Ma, Bing Yuan Cell membrane-based sorting and trafficking of nanoscale particles (NPs) are fundamental processes in many cellular activities such as endocytosis, signaling and virus infection; however, the regulation mechanism of these behaviors... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 17, 2018 Category: Chemistry Authors: Kai Yang Source Type: research

Photogalvanic effect induced fully spin polarized current and pure spin current in zigzag SiC nanoribbons
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05046E, PaperJun Chen, Liwen Zhang, Lei Zhang, Xiaohong Zheng, Liantuan Xiao, Suotang Jia, Jian Wang Using nonequilibrium Green's function combined with density functional theory, we investigate the spin-related current generated by the photogalvanic effect (PGE) in monolayer zigzag SiC nanoribbons (ZSiCNRs) by first-principles calculations. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Jun Chen Source Type: research

The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05398G, PaperSomnath Bhowmick, Duncan Bossion, Yohann Scribano, Yury V. Suleimanov The D+ + H2→ HD + H+ reaction rate coefficient has been calculated at low temperatures (20 –100 K) by ring polymer molecular dynamics and quasi-classical trajectory methods. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Somnath Bhowmick Source Type: research

Fermi level equilibration of Ag and Au plasmonic metal nanoparticles supported on graphene oxide
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05170D, PaperAbhay N. Singh, Harsha Devnani, Shwetambara Jha, Pravin P. Ingole For the first time, the process of Fermi level equilibration has been studied and compared for plasmonic metal nanoparticles (PMNPs) supported on conducting substratesi.e. graphene oxide (GO) sheets. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Abhay N. Singh Source Type: research

Analysis of charge transfer transitions in stacked π-electron donor–acceptor complexes
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04770G, PaperZhong-hua Cui, Ad élia J. A. Aquino, Andrew C.-H. Sue, Hans Lischka Molecular orbitals involved in the charge-transfer transition from 1,5-diaminonaphthalene to pyromellitic diimide. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Zhong-hua Cui Source Type: research

Nitric oxide oxidation of a Ta encapsulating Si cage nanocluster superatom (Ta@Si16) deposited on an organic substrate; a Si cage collapse indicator
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05580G, PaperMasahiro Shibuta, Toshiki Niikura, Toshiaki Kamoshida, Hironori Tsunoyama, Atsushi Nakajima Stepwise oxidative reaction of a Ta-encapsulating Si16 caged nanocluster superatom upon exposure to nitric oxide is investigated by monitoring N 1s core level signals. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Masahiro Shibuta Source Type: research

Towards the SMART workflow system for computational spectroscopy
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03417F, PerspectiveDaniele Licari, Marco Fus è, Andrea Salvadori, Nicola Tasinato, Marco Mendolicchio, Giordano Mancini, Vincenzo Barone Is it possible to convert highly specialized research in the field of computational spectroscopy into robust and user-friendly aids to experiments and industrial 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 - October 16, 2018 Category: Chemistry Authors: Daniele Licari Source Type: research

Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04010A, PaperHao-Jun Jia, Hui-Min Mu, Jin-Peng Li, Yan-Zhen Zhao, Yu-Xuan Wu, Xiao-Chun Wang Hydrofluorination can efficiently enhance the piezoelectric response of 2D penta-graphene. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Hao-Jun Jia Source Type: research

Difference in the micro-dynamics mechanism between aromatic nylon and aliphatic nylon during water absorption: spectroscopic evidence
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05432K, PaperLiyang Jia, Gehong Su, Qiang Yuan, Xueqian Zhang, Tao Zhou The difference in the micro-dynamics mechanism between aromatic nylon and aliphatic nylon during water absorption was studied to explore the reason for the significantly smaller decline of barrier performance of poly(m-xylene adipamide) (MXD6) film than that of polyamide 6 (PA6) film under high humidity. 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. ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Liyang Jia Source Type: research

Quantum efficiency of the photo-induced electronic transfer in dye –TiO2 complexes
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04625E, PaperDalma M. Marquez, Cristi án G. Sánchez The quantum efficiency of charge transfer in a dye –titania complex is calculated as a function of illumination wavelength. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Dalma M. Marquez Source Type: research

The role of potassium in the activation of oxygen to promote nitric oxide oxidation on honeycomb-like h-BN(001) surfaces
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05527K, PaperYuehan Cao, Fang Wang, Shiqian Wei, Weichuang Yang, Ying Zhou The oxidation reactions of NO on K-doped h-BN(001) 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 - October 16, 2018 Category: Chemistry Authors: Yuehan Cao Source Type: research

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05634J, PerspectiveNiccol ò Ricardi, Alexander Zech, Yann Gimbal-Zofka, Tomasz A. Wesolowski A comparison of strategies to account for environment polarisation in Frozen Density Embedding Theory (FDET). To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Niccol ò Ricardi Source Type: research

CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04774J, PaperHai-feng Zheng, Shuang Yu, Tian-ding Hu, Jing Xu, Yi-hong Ding The first penta-atomic 16 valence electrons (16ve) global minimum ptC (CAl3Tl) was predicted in 16ve-CAl3X (X = B/Al/Ga/In/Tl)via an ionic strategy. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Hai-feng Zheng Source Type: research

Direct solid state NMR observation of the 105Pd nucleus in inorganic compounds and palladium metal systems
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Thomas J. N. Hooper, Thomas A. Partridge, Gregory J. Rees, Dean S. Keeble, Nigel A. Powell, Mark E. Smith, Iryna P. Mikheenko, Lynne E. Macaskie, Peter T. Bishop, John V. Hanna Although105Pd is a very challenging nucleus for solid state NMR, these initial observations demonstrate its potential for characterising catalytically relevant Pd metal systems. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Thomas J. N. Hooper Source Type: research

Monte Carlo Simulations of the Separation of a Binary Gas Mixture (CH4 + CO2) using Hydrates
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02050G, PaperNikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis G. Economou, Thanos Stubos The current study employs Grand Canonical Monte Carlo simulations in order to calculate the process efficiency of separating CH4 + CO2 gas mixtures by utilizing structure sI clathrate hydrates. The... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Nikolaos I. Papadimitriou Source Type: research

Molecular thermodynamic modeling of a bilayer perforation in mixed catanionic surfactant systems
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04593C, PaperKsenia Aleksandrovna Emelyanova, Alexey Victorov Perforated bilayers play essential role in biology and in surface science. Here we extend the classical aggregation model of catanionic surfactant mixtures to describe perforations in a self-assembled bilayer 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 - October 16, 2018 Category: Chemistry Authors: Ksenia Aleksandrovna Emelyanova Source Type: research

Reactions of Water with Radical Cations of Guanine, 9-Methylguanine, 2'-Deoxyguanosine and Guanosine: Keto-Enol Isomerization, C8-Hydroxylation, and Effects of N9-Substitution
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05453C, PaperYan Sun, Wenjing Zhou, May Myat Moe, Jianbo Liu The reactions of D2O with radical cations of guanine (9HG•+), 9-methylguanine (9MG•+), 2 -deoxyguanosine (dGuo•+) and guanosine (Guo•+) were studied in the gas phase, including measurements of reaction cross sections 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 - October 16, 2018 Category: Chemistry Authors: Yan Sun Source Type: research

Elucidating DNA binding of dithienylethenes from molecular dynamics and dichroism spectra
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Mathieu Linares, Haofan Sun, Michal Biler, Joakim Andr éasson, Patrick Norman DNA binding modes of the stereoisomeric rotamers of two dithenylethene derivatives (DTE1 and DTE2) representing candidate photopharmacological switches have been identified and characterized in terms of their binding energies 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 - October 16, 2018 Category: Chemistry Authors: Mathieu Linares Source Type: research

Reply to 'Comment on "Angstrom-scale probing of paramagnetic centers location in nanodiamonds by 3He NMR at low temperatures"' by A. Shames, V. Osipov and A. Panich, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/c8cp03331e
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05801F, CommentVyacheslav Kuzmin, Kajum Safiullin, Gleb Dolgorukov, Andrey Stanislavovas, Egor Alakshin, Boris Yavkin, Sergei Orlinskii, Alexander Klochkov, Murat Tagirov Shameset al. made a comment on our article (DOI:10.1039/C7CP05898E) stating that their experience in EPR studies of detonation nanodiamonds suggests the existence of two main types of paramagnetic centers... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Vyacheslav Kuzmin Source Type: research

A 4,4 ′-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04450C, PaperAntonella Battisti, Matteo Ambrosetti, Giacomo Ruggeri, Chiara Cappelli, Andrea Pucci A combination of experimental and quantum mechanical investigations is applied to the study of the optical features of 4,4 ′-bis(2-benzoxazolyl)stilbene (BBS) dissolved in solution or in a poly(L-lactic acid) (PLA) thermoplastic matrix at different concentrations. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Antonella Battisti Source Type: research

Magnetic studies of layer-by-layer assembled polyvinyl alcohol/iron oxide nanofilms
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05404E, PaperEwa Mosiniewicz-Szablewska, Antonia R. Clavijo, Ana P. O. R. Castilho, Leonardo G. Paterno, Marcelo A. Pereira-da-Silva, Jaros ław Więckowski, Maria A. G. Soler, Paulo C. Morais The importance of the substrate surface effects on the magnetic behavior of layer-by-layer assembled polyvinyl alcohol/iron oxide nanofilms is evidenced. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Ewa Mosiniewicz-Szablewska Source Type: research

Novel isochoric measurement of the onset of vapor –liquid phase transition using differential scanning calorimetry
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05613G, PaperXingdong Qiu, Sugata P. Tan, Morteza Dejam, Hertanto Adidharma Dew point measurements of methane/ethane gas mixture using isochoric DSC method. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Xingdong Qiu Source Type: research

Density-functional description of alkalides: introducing the alkalide state
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04014A, PaperStephen G. Dale, Axel D. Becke, Erin R. Johnson Alkalides are crystalline salts in which the anion is a negatively charged alkali metal. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Stephen G. Dale Source Type: research

Protecting quantum anomalous Hall state from thermal fluctuation by the giant magnetic anisotropy of Os-based dimers
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05407J, PaperKai-Cheng Zhang, Yong-Feng Li, Yong Liu, Yan Zhu To protect quantum anomalous Hall state from thermal fluctuation, it is necessary to search for the magnetic topological insulators with giant magnetic anisotropy. We have investigated the magnetic and topological... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Kai-Cheng Zhang Source Type: research

Structural search for stable Mg-Ca alloys accelerated with a neural network interatomic model
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05314F, PaperWilfredo Ibarra Hern ández, Samad Hajinazar, Guillermo Avenda\~no-Franco, Alejandro Bautista Bautista-Hernandez, Alexey Kolmogorov, Aldo H. Romero We have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg-Ca binary system for new (meta)stable alloys. The combination of these methods allows... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 16, 2018 Category: Chemistry Authors: Wilfredo Ibarra Hern ández Source Type: research

Composition Dependent Transport Diffusion in Non-Ideal Mixtures from Spatially Resolved Nuclear Magnetic Resonance Spectroscopy
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05539D, PaperChristian F Pantoja, Y. Mauricio Mu ñoz-Muñoz, Lorraine Guastar, Jadran Vrabec, Julien Wist Nuclear magnetic resonance (NMR) is a well-established technique for the measurement of intra-diffusion coefficients. Recently, such information has been used as a basis of predictive models to extrapolate 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 - October 16, 2018 Category: Chemistry Authors: Christian F Pantoja Source Type: research

PAW-mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04684K, PaperSushant Kumar Behera, Pritam Deb The first-order standard perturbation theory combined withab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Sushant Kumar Behera Source Type: research

Crystallinity-dependent Capacity of LiBC Anode Material in Li-ion Batteries
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05561K, PaperJianfeng Jia, Shaorui Chen, Qianwen Yang, Xiang Feng, De Li LiBC is a layered boron carbide material, which was first studied as a superconducting material. Theoretical study showed that LiBC is a promising cathode material in Li-ion batteries, while our... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Jianfeng Jia Source Type: research

Debye screening, over-screening and specific adsorption in solutions of organic ions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04924F, PaperFernando Bresme, Oliver T Robotham, Weng-I Katherine Chio, Miguel Angel Gonzalez, Alexei A Kornyshev Tetrabutylammonium (TBA) and Tetraphenylborate (TPB) ions dissolved in dichloroethane (DCE) are widely used in electrochemistry of liquid-liquid interfaces. Unlike alkali halide solutions in water, TBA-TPB-DCE solution feature large organic ions... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Fernando Bresme Source Type: research

Ion fluctuations and intermembrane interactions in the aqueous dispersions of a dialkylchain cationic surfactant studied using dielectric relaxation spectroscopy and small- and wide-angle X-ray scattering
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05575K, PaperKeiichi Yanase, Miku Obikane, Taku Ogura, Richard Buchner, Akinori Igarashi, Takaaki Sato A dialkylchain cationic surfactant forms the so-called α-gel in water showing virtually no fluidity, which is transformed into a highly fluidic dispersion upon addition of a small amount of salt. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Keiichi Yanase Source Type: research

The RbSr 2 Σ+ ground state investigated via spectroscopy of hot and ultracold molecules
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03919D, PaperAlessio Ciamei, Jacek Szczepkowski, Alex Bayerle, Vincent Barb é, Lukas Reichsöllner, Slava M. Tzanova, Chun-Chia Chen, Benjamin Pasquiou, Anna Grochola, Pawel Kowalczyk, Wlodzimierz Jastrzebski, Florian Schreck A synthesis of information fromab initio calculations and molecular spectroscopy allows a comprehensive description of the RbSr2Σ+ ground-state 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 ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Alessio Ciamei Source Type: research

Effect of nitroxide spin probes on the transport properties of Nafion membranes
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04607G, PaperTill Überrück, Oliver Neudert, Klaus-Dieter Kreuer, Bernhard Blümich, Josef Granwehr, Siegfried Stapf, Songi Han NMR, EPR, ODNP, conductivity, and hydration studies to examine Nafion water transport properties in the presence of TEMPO derived spin probes. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Till Überrück Source Type: research

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04888F, PaperAlberto Gambi, Andrea Pietropolli Charmet, Paolo Stoppa, Nicola Tasinato, Giorgia Ceselin, Vincenzo Barone The equilibrium structure for 1-chloro-1-fluoroethene is obtained by high-level quantum chemical calculations and the semi-experimental approach. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Alberto Gambi Source Type: research

Assignment of photoelectron spectra of intramolecular silicon complexes: 1-vinyl- and 1-phenylsilatranes
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04582H, PaperElena F. Belogolova, Evgeniya P. Doronina, Valery F. Sidorkin The problematic photoelectron spectra of 1-vinyl- and 1-phenylsilatranes were theoretically studied and the correlation between the VIE and thedSiN was proposed to be used for the identification of orbitals in the Si ←N coordination bond in XSi[OCH2CH2]3N. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Elena F. Belogolova Source Type: research

An efficient cluster model to describe the oxygen reduction reaction activity of metal catalysts: a combined theoretical and experimental study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05466E, PaperLiting Cui, Haining Wang, Sian Chen, Jin Zhang, Yan Xiang, Shanfu Lu An efficient model containing only 7 metal atoms was proposed to describe the ORR activity of metal catalysts by DFT calculation. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Liting Cui Source Type: research

Direct diabatization based on nonadiabatic couplings: the N/D method
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03410A, PaperZoltan Varga, Kelsey A. Parker, Donald G. Truhlar We propose a new diabatization method that is direct, orbital-free, and adiabatic-equivalent based on directly calculated nonadiabatic couplings of states and the adiabatic energy gradients. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Zoltan Varga Source Type: research

Spin –orbit coupling as a probe to decipher halogen bonding
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05690K, PaperJ érôme Graton, Seyfeddine Rahali, Jean-Yves Le Questel, Gilles Montavon, Julien Pilmé, Nicolas Galland The connection between the astatine propensity to form charge-shift bonds and halogen bonds unveiled by the spin –orbit coupling. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: J érôme Graton Source Type: research

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6 → HF(v) + C2H5 reaction
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05242E, PaperJ. Espinosa-Garcia, M. Garcia-Chamorro A theoretical study of the dynamics of the F(2P) + C2H6 hydrogen abstraction reaction was presented using quasi-classical trajectories propagated on anab initio fitted global potential energy surface, PES-2018. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: J. Espinosa-Garcia Source Type: research

A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04210A, PaperI. Tezsevin, R. A. van Santen, I. Onal Propylene oxide is the most probable outcome of propylene –silver oxide interaction; however, it further reacts to give an allyl radical. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: I. Tezsevin Source Type: research

Shock wave propagation, plasticity, and void collapse in open-cell nanoporous Ta
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05126G, PaperJianfeng Tang, Jiucheng Xiao, Lei Deng, Wei Li, Xingming Zhang, Liang Wang, Shifang Xiao, Huiqiu Deng, Wangyu Hu We systematically investigate the wave propagation, plasticity and void collapse, as well as the effects of porosity, specific surface area and impact velocity, in a set of open-cell nanoporous Ta,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Jianfeng Tang Source Type: research

Tuning the oxygen electrocatalysis via strain on LaNiO3(001)
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02405G, PaperSimuck Francis Yuk, Valentino R Cooper The slow kinetics of the oxygen evolution (OER) and oxygen reduction (ORR) reactions hamper the development of renewable energy storage and conversion technologies. Transition-metal oxides (TMOs) are cost-effective replacements 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 - October 15, 2018 Category: Chemistry Authors: Simuck Francis Yuk Source Type: research

Assessing protein conformational landscapes: integration of DEER data in Maximum Occurrence analysis
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06195E, PaperLucia Gigli, Witold Andralojc, Arina Dalaloyan, Giacomo Parigi, Enrico Ravera, Daniella Goldfarb, Claudio Luchinat The properties of the conformational landscape of a biomolecule is of capital importance to understand its function. It is widely accepted that a statistical ensemble is far more representative than... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 13, 2018 Category: Chemistry Authors: Lucia Gigli Source Type: research

Nucleation of pseudo hard-spheres and dumbbells at moderate metastabilities: appearance of A15 Frank-Kasper phase at intermediate elongations
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04964E, PaperItziar Zubieta, Miguel Vazquez del Saz, Pablo Llombart, Carlos Vega de las Heras, Eva G. Noya Crystal nucleation of repulsive hard-dumbbells from the sphere to the two tangent spheres limit is investigated at moderately high metastabilities by brute-force molecular dynamics simulations. Nucleation rates are in good... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 13, 2018 Category: Chemistry Authors: Itziar Zubieta Source Type: research

Pressure-dependent kinetics of methyl formate reactions with OH at combustion, atmospheric and interstellar temperatures
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04114H, PaperJunjun Wu, Hongbo Ning, Liuhao Ma, Wei Ren Pressure dependence occurs in bimolecular hydrogen abstraction reactions at combustion, atmospheric and interstellar temperatures. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 12, 2018 Category: Chemistry Authors: Junjun Wu Source Type: research

Stabilization of two-dimensional penta-silicene for flexible lithium-ion battery anodes via surface chemistry reconfiguration
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05008B, PaperDonghai Wu, Shuaiwei Wang, Shouren Zhang, Yibiao Liu, Yingchun Ding, Baocheng Yang, Houyang Chen Surface chemistry reconfiguration is employed to acquire stable penta-silicene with tunable properties for use in flexible lithium-ion battery anodes. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 12, 2018 Category: Chemistry Authors: Donghai Wu Source Type: research

Influence of the metals and ligands in dinuclear complexes on phosphopeptide sequencing by electron-transfer dissociation tandem mass spectrometry
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04516J, PaperDaiki Asakawa, Akio Miyazato, Fr édéric Rosu, Valérie Gabelica Dinuclear zinc complex aided electron-transfer dissociation tandem mass spectrometry (ETD-MS/MS) is a potentially useful method for the sequencing of phosphopeptides, including determination of the phosphorylation site. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 12, 2018 Category: Chemistry Authors: Daiki Asakawa Source Type: research

Synthesis of corrugated C-based nanostructures by Br-corannulene oligomerization
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04791J, PaperMarco Smerieri, Igor P íš, Lara Ferrighi, Silvia Nappini, Angelique Lusuan, Luca Vattuone, Luca Vaghi, Antonio Papagni, Elena Magnano, Cristiana Di Valentin, Federica Bondino, Letizia Savio The structure and electronic properties of carbon-based nanostructures obtained by metal surface assisted synthesis is highly dependent on the nature of the precursor molecule. 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 - Ph...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 12, 2018 Category: Chemistry Authors: Marco Smerieri Source Type: research

Exploring the electronic structure of aluminum metal –organic framework Basolite A100: solid-state synchronous fluorescence spectroscopy reveals new charge excitation/relaxation pathways
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04988B, PaperCole Grinnell, Alexander Samokhvalov Solid-state synchronous fluorescence spectroscopy is superior to “conventional” fluorescence; it identifies absorption/emission by the linkers, bandgap and excimers in Al-MOF Basolite A100. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 12, 2018 Category: Chemistry Authors: Cole Grinnell Source Type: research