Quantum dots as an electron or hole acceptor: on some factors affecting charge transfer in dye –quantum dot composites
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04577A, PaperKalpna Jain, Shyam Kishor, Khundrakpam S. Singh, Michael Odelius, Lavanya M. Ramaniah Direct and indirect charge transfer mechanisms in dye –QD composites. 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 17, 2018 Category: Chemistry Authors: Kalpna Jain Source Type: research

C –O bond activation and splitting behaviours of CO2 on a 4H-SiC surface: a DFT study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04438D, PaperDandan Wang, Liangliang Zhang, Dongxue Han, Li Niu, Xin Zhong, Xin Qu, Lihua Yang, Jialong Zhao, Haibo Li On a SiC surface, CO2 is activated and tends to split into a CO molecule and an O adatom with a low energy barrier. 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 17, 2018 Category: Chemistry Authors: Dandan Wang Source Type: research

Ostwald's rule of stages and metastable transitions in the hydrogen –water system at high pressure
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.M.-E. Donnelly, P. Teeratchanan, C. L. Bull, A. Hermann, J. S. Loveday The hydrogen water system has been extensively studied above 0.5 GPa and below 0.2. We present neutron diffraction studies in the intermediate pressure range. 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 17, 2018 Category: Chemistry Authors: M.-E. Donnelly Source Type: research

Ion-peptide interactions between alkali metal ions and a termini-protected dipeptide; Modeling a portion of the selectivity filter in K+ channels
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05839C, PaperShun-ichi Ishiuchi, Yuta Sasaki, James M. Lisy, Masaaki Fujii Potassium channels have the unique ability to allow the selective passage of potassium ions at near diffusion-free rates while inhibiting the passage of more abundant sodium ions. Local interactions between... 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: Shun-ichi Ishiuchi Source Type: research

Discovery of Conical Intersection Mediated Photochemistry with Growing String Methods
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04703K, PaperCody Aldaz, Joshua Kammeraad, Paul Zimmerman Conical intersections (CIs) are important features of photochemistry that determine yields and selectivity. Traditional CI optimizers require significant human effort and chemical intuition, which typically restricts searching to only 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: Cody Aldaz Source Type: research

Exciton Dynamics in Heterojunction Thin-Film Devices Based on Exciplex-Sensitized Triplet-Triplet Annihilation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05261A, PaperNathan T Tierce, Chia-Hsun Chen, Tien-Lung Chiu, Chi-Feng Lin, Christopher J. Bardeen, JIUN-HAW LEE Exciton dynamics in a solid-state exciplex sensitized triplet-triplet annihilation (ESTTA) system are studied using transient photoluminescence (TrPL) measurements. The ESTTA system is a trilayer structure with 4, 4 ’, 4"-tris(N-3-methyphenyl-N-phenyl-amino) triphenylamine... 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: Nathan T Tierce Source Type: research

Experimental and theoretical study on the optical properties of LaVO4 crystal under pressure.
We report optical absorption and luminescence measurements in pure and trivalent neodymium (Nd3+) doped LaVO4 crystals, respectively, up to 25 GPa. Nd3+ luminescence has been employed as a tool 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 17, 2018 Category: Chemistry Authors: Juan E. Enrique Mu ñoz-Santiuste Source Type: research

First principles study on 2H –1T′ transition in MoS2 with copper
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05445B, PaperH. H. Huang, Xiaofeng Fan, David J. Singh, W. T. Zheng Adsorption of Cu can induce phase transition of MoS2 from 2H to metallic 1T ′. 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 17, 2018 Category: Chemistry Authors: H. H. Huang Source Type: research

Experimental determination of the diameter-dependent wettability of carbon nanotubes as studied using atomic force microscopy
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05387A, PaperKonan Imadate, Kaori Hirahara The diameter-dependent wettability of carbon nanotubes was shown for diameters
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 17, 2018 Category: Chemistry Authors: Konan Imadate Source Type: research

Unusual Fluorescent photoswitching of imidazole derivatives: Role of molecular conformation and twist angle controlled organic solid state fluorescence
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05355C, PaperAnu Kundu, Subramanian Karthikeyan, Yoshimitsu Sagara, Dohyun Moon, Philip Philip Anthony Molecular photoswitching, light induced reversible color/fluorescence modulation, has mostly been realized in organic molecules via E/Z isomerization of azobenzenes and stilbenes and ring opening/closing reactions of spiropyrans and diarylethenes. We... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 17, 2018 Category: Chemistry Authors: Anu Kundu Source Type: research

Spin density distributions on graphene clusters and ribbons with carbene-like active sites
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03313G, PaperAndrea M. Oyarz ún, Christopher D. Latham, Ljubisa R. Radovic, Patrick R. Briddon, Mark J. Rayson This paper characterizes graphene edges with carbene-like zigzag sites on both polyaromatic hydrocarbons and graphene-nanoribbons. 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 17, 2018 Category: Chemistry Authors: Andrea M. Oyarz ún Source Type: research

A revisit of the interaction of gaseous ozone with aqueous iodide. Estimating the contributions of the surface and bulk reactions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04394A, PaperCarolina Moreno, Oscar Galvez, Vicente L ópez-Arza Moreno, Eva María Espildora García, Maria Teresa Teresa Baeza_Romero The main source of atmospheric iodine is the heterogeneous reaction of aqueous iodide (I-) with ozone (O3), which takes place in surface seawater and probably in sea-salt aerosols. However, there... 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: Carolina Moreno Source Type: research

Nonadiabatic effects on the positions and lifetimes of the low-lying rovibrational levels of the GK 1 Σ+g and H 1Σ+g states of H2
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05233F, PaperNicolas H ölsch, Maximilian Beyer, Frédéric Merkt The term values of rovibrational levels of the GK1Σ+g and H1Σ+g states of H2 have been measured with absolute and relative accuracies down to 10−4 cm−1 ( ≈3 MHz) and 10−6 cm−1 ( ≈30 kHz), respectively, by measuring transitions to long-lived high-n Rydberg states using single-mode cw laser radiation and a collimated supersonic beam of cold H2 molecules. To cite this article before page numbers are assigned, use the DOI form of citati...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 17, 2018 Category: Chemistry Authors: Nicolas H ölsch Source Type: research

Gas –liquid phase equilibrium of a model Langmuir monolayer captured by a multiscale approach
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Ahmad Moghimikheirabadi, Leonard M. C. Sagis, Martin Kr öger, Patrick Ilg We here propose a multiscale approach that allows the gas –liquid expanded phase equilibrium of a Langmuir monolayer to be studied efficiently by coarse-grained two-dimensional simulations and density functional theory. 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 17, 2018 Category: Chemistry Authors: Ahmad Moghimikheirabadi Source Type: research

Spin-paired Solvated Electron Couples in Alkali-Ammonia Systems
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05058A, CommunicationMichael Mauksch, Svetlana B. Tsogoeva Alkali metals form deep blue solutions of solvated electrons in liquid ammonia. To explain diamagnetism of more concentrated solutions, DFT and ab initio computations have been used to show 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 - October 17, 2018 Category: Chemistry Authors: Michael Mauksch Source Type: research

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