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In situ synchrotron XRD analysis of the kinetics of spodumene phase transitions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07754H, PaperRadhika L. Moore, Jason P. Mann, Alejandro Montoya, Brian S. Haynes The phase transition by thermal activation of natural [small alpha]-spodumene was followed by in situ synchrotron XRD in the temperature range 896 to 940 [degree]C. We observed both [small beta]- and [gamma]-spodumene... 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 - January 20, 2018 Category: Chemistry Authors: Radhika L. Moore Source Type: research

Three dimensional porous SiC for lithium polysulfide trapping
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP07113B, PaperFen Li, Jijun Zhao A series of 3D porous SiC materials with active sp2 hybridized Si atoms have been designed for lithium polysulfide retention in Li-S batteries. The shuttle effect can be effectively depressed by the strong Si[three dots, centered]S interaction between Li2Sn and the 3D porous SiC hosts. 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 - January 19, 2018 Category: Chemistry Authors: Fen Li Source Type: research

On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP07995H, PaperMontserrat Manade, Francesc Vines, Adria Gil, Francesc Illas The attachment of H2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory including dispersion, identifying physisorbed, Kubas, and dissociated states. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 19, 2018 Category: Chemistry Authors: Montserrat Manade Source Type: research

A nearly perfect spin filter and a spin logic gate based on a porphyrin/graphene hybrid material
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP07795E, PaperJing Zeng, Ke-Qiu Chen We propose experimentally feasible spintronic devices using the porphyrin/graphene hybrid material, and find a nearly perfect spin polarization effect. 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 - January 19, 2018 Category: Chemistry Authors: Jing Zeng Source Type: research

Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP08045J, PaperBun Chan, John M. Simmie The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. More than 100 accurate barriers are obtained with the high-level W3X-L composite procedure. 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 - January 19, 2018 Category: Chemistry Authors: Bun Chan Source Type: research

Local and global aromaticity in a molecular carbon nanobelt: insights from magnetic response properties in neutral and charged species
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP08323H, CommunicationA. Munoz-Castro The generation of local and global aromaticity in nanobelt structures can be modified according to different charge states. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 19, 2018 Category: Chemistry Authors: A. Munoz-Castro Source Type: research

Non-invasive force measurement reveals the number of active kinesins on a synaptic vesicle precursor in axonal transport regulated by ARL-8
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Kumiko Hayashi, Shin Hasegawa, Takashi Sagawa, Sohei Tasaki, Shinsuke Niwa The regulatory role of ARL-8 in the number of motors carrying a cargo is revealed by non-invasive force measurement. 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 - January 19, 2018 Category: Chemistry Authors: Kumiko Hayashi Source Type: research

Boundary-induced nucleation control: a theoretical perspective
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP02348K, PaperOleg Buller, Hong Wang, Wenchong Wang, Lifeng Chi, Andreas Heuer The pre-patterning of a substrate to create energetically more attractive or repulsive regions allows one to generate a variety of structures in physical vapor deposition 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 - January 19, 2018 Category: Chemistry Authors: Oleg Buller Source Type: research

Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF[double bond, length as m-dash]CF2) with OH
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.G. Srinivasulu, A. J. C. Bunkan, D. Amedro, J. N. Crowley The rate coefficient (k1) for the reaction of OH radicals with perfluoro ethyl vinyl ether (PEVE, C2F5OCF[double bond, length as m-dash]CF2) is given byk1(T) = 6.0 [times] 10-13 exp[(480 +/- 38/T)] cm3 molecule-1 s-1. 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 - January 19, 2018 Category: Chemistry Authors: G. Srinivasulu Source Type: research

A combined theoretical and experimental investigation on the influence of the bromine substitution pattern on the photophysics of conjugated organic chromophores
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP06535C, PaperB. Mettra, Y. Y. Liao, T. Gallavardin, C. Armagnat, D. Pitrat, P. Baldeck, T. Le Bahers, C. Monnereau, C. Andraud Two-photon photosensitizers with heavy atom substituents were synthesized and evaluated through a combined photophysical and computational study. 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 - January 19, 2018 Category: Chemistry Authors: B. Mettra Source Type: research

Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07673H, PaperDan Dan Ma, Haisheng Ren, Jianyi Ma Full-dimensional quantum mechanics calculations were performed to determine the vibrational energy levels of HOCO and DOCO based on an accurate potential energy surface. Almost all of the vibrational energy levels... 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 - January 19, 2018 Category: Chemistry Authors: Dan Dan Ma Source Type: research

Solvent Control of Charge Transfer Excited State Relaxation Pathways in [Fe(2,2'-bipyridine)(CN)4]2-
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07838B, PaperKasper Skov Kjaer, Kristjan Kunnus, Tobias C. B. Harlang, Tim Brandt van Driel, Kathryn Ledbetter, Robert Hartsock, Marco E. Reinhard, Sergey Koroidov, Lin Li, Mads G. Laursen, Elisa Biasin, Frederik B. Hansen, Peter Vester, Morten Christensen, Kristoffer Haldrup, Martin Meedom Meedom Nielsen, Pavel Chabera, Yizhu Liu, Hideyuki Tatsuno, Cornelia Timm, Jens Uhlig, Villy Sundstrom, Zoltan Nemeth, Dorottya Sarosine Szemes, Eva Bajnoczi, Gyorgy Vanko, Roberto Alonso Mori, James M Glownia, Silke Nelson, Marcin Sikorski, Dimosthenis Sokaras, Henrik ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 19, 2018 Category: Chemistry Authors: Kasper Skov Kjaer Source Type: research

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP06539F, PaperJoseph H. Montoya, Andrew D. Doyle, Jens K. Norskov, Aleksandra Vojvodic The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. 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 - January 19, 2018 Category: Chemistry Authors: Joseph H. Montoya Source Type: research

New Insights into the Plasmonic Enhancement for Photocatalytic H2 Production by Cu-TiO2 upon Visible Light Illumination
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07762A, PaperJinlin Nie, Antonio Otavio Patrocinio, Saher Hamid, Fabian Sieland, Joachim Sann, Shuwei Xia, Detlef Bahnemann W. Detlef Bahnemann, Jenny Schneider Cu nanoparticles were deposited on the surface of commercial TiO2 nanoparticles (Cu-TiO2) by different methods aiming at the production of highly efficient visible light photocatalysts. Photocatalytic H2 evolution rates obtained... 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 - January 19, 2018 Category: Chemistry Authors: Jinlin Nie Source Type: research

Monitoring the formation of PtNi nanoalloys supported on hollow graphitic spheres using in situ pair distribution function analysis
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.S. Ortatatl[i without dot], J. Knossalla, F. Schuth, C. Weidenthaler Disorder/order transition in PtNi nanoalloys on hollow graphitic carbons for fuel cell applications depends strongly on heating and cooling protocols as conclusively shown usingin situ XRD and PDF analyses. 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 - January 19, 2018 Category: Chemistry Authors: S. Ortatatl[i without dot] Source Type: research

Dissociative electron attachment and anion-induced dimerization in pyruvic acid
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP07472G, PaperM. Zawadzki, M. Rankovic, J. Kocisek, J. Fedor Electron-triggered fragmentation of pyruvic acid and the fate of fragments in denser environments. 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 - January 19, 2018 Category: Chemistry Authors: M. Zawadzki Source Type: research

Band Alignment and Charge Transfer Predictions of ZnO/ZnX (X = S, Se, Te) Interfaces Applied to Solar Cells: A PBE+U Theoretical Study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08177D, Paperefracio Mamani Flores, Rogerio Almeida Gouvea, Mauricio J. Piotrowski, Mario Lucio Lucio Moreira The engineering of semiconductor materials for the development of solar cells is of great importance today. Two topics are considered of critical relevance for the efficiency of the Gr$\ddot{a}$tzel-type solar... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 19, 2018 Category: Chemistry Authors: efracio Mamani Flores Source Type: research

Molecular dynamics of the halloysite nanotubes
We report on large-scale and long-time molecular dynamics simulations demonstrating the transformation of a single kaolin alumosilicate sheet to a halloysite nanotube. The models we consider contain up to 500... 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 - January 19, 2018 Category: Chemistry Authors: Danil A Prishchenko Source Type: research

Electrochemical surface-enhanced Raman spectroscopy (EC-SERS) study of the interaction between protein aggregates and biomimetic membranes
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP06838G, PaperReem A Karaballi, Soraya Merchant, Sasha R Power, Christa Lynn Brosseau Human diseases characterized by the uncontrolled deposition of insoluble extracellular protein aggregates are collectively referred to as amyloidoses. Such diseases include Alzheimer's, Parkinson's, Huntington's, and prion disease. In Alzheimer's disease,... 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 - January 19, 2018 Category: Chemistry Authors: Reem A Karaballi Source Type: research

Complexation of halide ions to tyrosine: role of non-covalent interactions evidenced by IRMPD spectroscopy
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP06657K, PaperDavide Corinti, Barbara Gregori, Leonardo Guidoni, Debora Scuderi, Terry B. McMahon, Barbara Chiavarino, Simonetta Fornarini, MARIA ELISA CRESTONI The binding motifs in the halide adducts with tyrosine ([Tyr+X]-, X = Cl, Br, I) have been investigated and compared with the analogues with 3-nitrotyrosine (nitroTyr), a biomarker of protein... 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 - January 19, 2018 Category: Chemistry Authors: Davide Corinti Source Type: research

An experimental and theoretical study of adenine adsorption on Au(111)
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08102B, PaperRobert George Acres, Xun Cheng, Klara Beranova, Sofiia Bercha, Tomas Skala, Vladimir Matolin, Ye Xu, Kevin Charles Prince, Nataliya Tsud A model study of adenine adsorption on the Au(111) surface is reported for molecular adlayers prepared by evaporation in vacuum and deposition from saturated aqueous solution. The electronic structure 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 - January 19, 2018 Category: Chemistry Authors: Robert George Acres Source Type: research

Complex molecular systems: a frontier of molecular science
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP90010H, EditorialTahei Tahara, Akio Kitao, Yasuhisa Mizutani, Hideki Kandori, Masaaki Fujii This themed issue includes a collection of articles on complex molecular systems: supramolecules, biomolecules and interfaces. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 19, 2018 Category: Chemistry Authors: Tahei Tahara Source Type: research

Liquid crystals of hard rectangles on flat and cylindrical manifolds
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07026H, PaperChristoph Sitta, Frank Smallenburg, Raphael Wittkowski, Hartmut Lowen Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we 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 - January 19, 2018 Category: Chemistry Authors: Christoph Sitta Source Type: research

Combinatorial Selection of Two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) Monolayer as High-Activity Nanocatalysts for CO Oxidation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07988E, PaperQingming Deng, Tiantian Wu, Guibin Chen, Heine Anton Hansen, Tejs Vegge The CO oxidation reaction on single 3d-transition metal catalytic sites in experimentally realized tetracyanoquinodimethane (TM-TCNQ) monolayers (TM=Sc-Zn) is systematically investigated by means of first-principles calculations. Considering the stabilities, adsorption characteristics... 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 - January 19, 2018 Category: Chemistry Authors: Qingming Deng Source Type: research

Triarylmethyl-based 2D covalent networks: virtual screening of chemical functionalisation for optimising strain-induced property control
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08076J, PaperIsaac Alcon, Stefan T. Bromley Two-dimensional covalent networks based on triarylmethyl (TAM) radical monomers have been proposed as versatile materials whose unpaired electrons may be externally localized/delocalized through application of external uniaxial strain. This phenomenon... 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 - January 19, 2018 Category: Chemistry Authors: Isaac Alcon Source Type: research

Exotic species with explicit Noble metal-Noble gas-Noble metal linkages
We present a study of the isoelectronic Pt2Ng2F4 and [Au2Ng2F4]2+ species wi th noble gas atoms (Ng = Kr, Xe, Rn) acting as links bridging the two noble metal atoms.... 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 - January 19, 2018 Category: Chemistry Authors: Norberto Moreno Source Type: research

Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07552A, PaperMallika Singla, Morten Lund Rasmussen, Hamid Hashemi, Hao Wu, Peter Glarborg, Matteo Pelucchi, Tiziano Faravelli, Paul Marshall Limitations in current hot gas cleaning methods for chlorine species from biomass gasification may be a challenge for end use such as gas turbines, engines, and fuel cells, all requiring... 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 - January 19, 2018 Category: Chemistry Authors: Mallika Singla Source Type: research

First principle study of electronic transport properties in novel FeB2 flakes-based nanodevices
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07132A, PaperJie Li, Yunrui Duan, Yifan Li, Tao Li, Long-Wei Yin, Hui Li First-principles calculation is highly desirable to provide theoretical support for the promising applications of the innovative two-probe devices based on the FeB2 flakes at different temperatures. Results indicate that these... 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 - January 19, 2018 Category: Chemistry Authors: Jie Li Source Type: research

Magnetism-tuning strategies for graphene oxide based on magnetic oligoacene oxide patches model
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP06405E, PaperYanjie Wen, Chia-Liang Yen, Linyin Yan, Hirohiko Kono, Sheng-Hsien Lin, Yong-Chien Ling Graphene oxide (GO) has wide application potential owing to its 2D structure and diverse modification sites for various targeted uses. 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 - January 18, 2018 Category: Chemistry Authors: Yanjie Wen Source Type: research

Zn-Porphyrin propped with Hydantoin Anchor: Synthesis, Photophysics and Electron Injection/Recombination Dynamics
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07326G, PaperPoomani Ram Kumar, Ebrahim M Mothi, Mohan Ramesh, Arunkumar Kathiravan In this work, Zn-porphyrin consisting of hydantoin anchor (ZnPHy) was designed and synthesized for dye sensitized solar cell (DSC) applications. The synthesized ZnPHy was well characterized using IR, NMR 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 - January 18, 2018 Category: Chemistry Authors: Poomani Ram Kumar Source Type: research

Effect of Al content on the strength of terminal silanol species in ZSM-5 zeolite catalysts: A quantitative DRIFTS study without the use of molar extinction coefficients
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07826A, PaperPierre Brauer, Olivia Situmorang, Pey Ling Ng, Carmine D'Agostino The strength of terminal hydroxyl Si-OH groups (silanols) in zeolites is important for many non-size-selective catalytic reactions occurring onto the external surface of the zeolite crystals and may often be... 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 - January 18, 2018 Category: Chemistry Authors: Pierre Brauer Source Type: research

Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP05912D, PaperSrihari Keshavamurthy, Sarbani Patra It has been known for sometime now that isomerization reactions, classically, are mediated by phase space structures called as reactive islands (RI). The RIs provide one possible route to correct... 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 - January 18, 2018 Category: Chemistry Authors: Srihari Keshavamurthy Source Type: research

Modifying Bis(Triflimide) Ionic Liquids by Dissolving Early Transition Metal Carbamates
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07289A, PaperGuido Pampaloni, Lorenzo Biancalana, Giulio Bresciani, Cinzia Chiappe, Fabio Marchetti, Christian Silvio Pomelli The authors report the first modification of ionic liquids with metal carbamates. A selection of homoleptic N,N-dialkylcarbamates carbamates of groups 4 and 5 metals, M(O2CNR2)n, were dissolved in bis(trifluoromethylsulfonyl)imide-based ionic... 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 - January 18, 2018 Category: Chemistry Authors: Guido Pampaloni Source Type: research

Facile, non-destructive characterization of 2d photonic crystals using uv-vis-spectroscopy
We present a simple and non-destructive method for characterizing and quantifying the quality of two-dimensional (2D) close-packed arrays of submicron dielectric spheres. Utilizing radiative losses of photonic modes created 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 - January 18, 2018 Category: Chemistry Authors: Volker Schops Source Type: research

A Photoelectron Spectroscopy and Quantum Chemical Study on Ternary Al-B-O Clusters: AlnBO2- and AlnBO2 (n = 2, 3)
We report a combined photoelectron spectroscopy... 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 - January 18, 2018 Category: Chemistry Authors: Ting Ou Source Type: research

X-ray photochemistry of carbon hydride molecular ions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08026C, PaperAlessandra Puglisi, Tsveta Miteva, Eugene Kennedy, Jean-Paul Mosnier, Jean-Marc Bizau, Denis Cubaynes, Nicolas Sisourat, Stephane Carniato Hydride molecular ions are key ingredients of the interstellar chemistry since they are precursors of more complex molecules. In regions located near a soft x-ray source these ions may resonantly... 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 - January 18, 2018 Category: Chemistry Authors: Alessandra Puglisi Source Type: research

A Combined Theoretical and Experimental Investigation of the Kinetics and Dynamics of the O(1D) + D2 Reaction at Low Temperature
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07843A, PaperDianailys Nunez-Reyes, Kevin M. Hickson, P. Larregaray, Claude-Laurent Bonnet, Tomas Gonzalez-Lezana, Yury V Suleimanov The O(1D) + H2 reaction is a prototype for simple atom-diatom insertion type mechanisms considered to involve deep potential wells. While exact quantum mechanical methods can be applied to describe... 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 - January 18, 2018 Category: Chemistry Authors: Dianailys Nunez-Reyes Source Type: research

New carbon allotropes in $sp+sp^3$ bonding networks consisting of C$_8$ cubes
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08380G, PaperJian-Tao Wang, Changfeng Chen, Hiroshi Mizuseki, Yoshiyuki Kawazoe We identify by {\it ab initio} calculations a new type of three-dimensional carbon allotropes constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C$_8$ lattice. The resulting $sp+sp^3$-hybridized... 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 - January 18, 2018 Category: Chemistry Authors: Jian-Tao Wang Source Type: research

Enhanced photocatalytic efficiency of C3N4/BiFeO3 heterojunctions: the synergistic effects of band alignment and ferroelectricity
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP06274E, PaperXian-Zhu Deng, Chuang Song, Yin-Lin Tong, Guoliang Yuan, Feng Gao, Dan-Qing Liu, Shan-Tao Zhang C3N4/BiFeO3 heterojunction shows enhanced visible light photocatalytic 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 - January 17, 2018 Category: Chemistry Authors: Xian-Zhu Deng Source Type: research

Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP06818B, PaperZahra Homayoon, Veronica Macaluso, Ana Martin-Somer, Maria Carolina Nicola Barbosa Muniz, Itamar Borges, William L. Hase, Riccardo Spezia Unimolecular dissociation of tripeptidesvia chemical dynamics simulations with different activation modes. 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 - January 17, 2018 Category: Chemistry Authors: Zahra Homayoon Source Type: research

A DFT study of the adsorption of short peptides on Mg and Mg-based alloy surfaces
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP07431J, PaperZhe Fang, Jianfeng Wang, Shijie Zhu, Xiaofan Yang, Yu Jia, Qiang Sun, Shaokang Guan Adsorption of short peptides, including three dipeptides: Arg-Gly, Gly-Asp, Arg-Asp, and one tripeptide RGD, on the surfaces of Mg and Mg alloys (Mg-Zn, Mg-Y, and Mg-Nd), was studied using first-principles calculations based on density functional theory (DFT), considering van der Waals (vdW) correction. 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: ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 17, 2018 Category: Chemistry Authors: Zhe Fang Source Type: research

A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP06679A, PaperC. Cappuccino, P. P. Mazzeo, T. Salzillo, E. Venuti, A. Giunchi, R. G. Della Valle, A. Brillante, C. Bettini, M. Melucci, L. Maini This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes. 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 - January 17, 2018 Category: Chemistry Authors: C. Cappuccino Source Type: research

Tuning the indirect-direct band gap transition in the MoS2-xSex armchair nanotube by diameter modulation
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP08034D, PaperHong-Hui Wu, Qiangqiang Meng, He Huang, C. T. Liu, Xun-Li Wang The indirect-direct band gap transition is observed in armchair nanotubes MoSSe and MoSe2 by diameter modulation. 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 - January 17, 2018 Category: Chemistry Authors: Hong-Hui Wu Source Type: research

The photocatalytic role of electrodeposited copper on pencil graphite
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP08383A, CommunicationArathi P. J., Seemesh Bhaskar, Rajendra Kumar Reddy G., Suresh Kumar P., Ramanathan V. Cu on pencil graphite as a photocatalyst. 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 - January 17, 2018 Category: Chemistry Authors: Arathi P. J. Source Type: research

Thermal Activation of Methane by Vanadium Boride Cluster Cations VBn+ (n = 3-6)
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP00071A, CommunicationQiang Chen, Yan-Xia Zhao, Li-Xue Jiang, Hai-Fang Li, Jiao-Jiao Chen, Ting Zhang, Qing-Yu Liu, Sheng-Gui He Investigation on the reactivity of atomic clusters represents one important approach to discover new species to activate and transform methane, the most stable alkane molecule. While a few types 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 - January 17, 2018 Category: Chemistry Authors: Qiang Chen Source Type: research

Reactivity of hydropersulfides toward hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07570G, PaperJosep M. Anglada, Ramon Crehuet, Sarju Adhikari, Joseph S Francisco, Yu Xia Hydropersulfides (RSSH) are highly reactive as nucleophiles and hydrogen atom transfer reagents. These chemical properties are believed to be key for them to act as antioxidants in cells. The reaction... 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 - January 17, 2018 Category: Chemistry Authors: Josep M. Anglada Source Type: research

Harvesting visible light with MoO3 nanorod modified by Fe(III) nanocluster for effective photocatalytic degradation of organic pollutants
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08206A, PaperMohammad Muneer, Umair Alam, Sunil kumar, Detlef Bahnemann W. Detlef Bahnemann, Julian Koch, Christoph Tegenkamp The photocatalytic performance of MoO3 is limited due to its weak visible light absorption ability and quick recombination of charge carriers. In the present work, we report the facile synthesis... 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 - January 17, 2018 Category: Chemistry Authors: Mohammad Muneer Source Type: research

Dynamical process of optically trapped singlet ground state 85Rb133Cs molecules produced via short-range photoassociation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07756D, PaperZhonghao Li, Ting Gong, Zhonghua Ji, Yanting Zhao, Liantuan Xiao, Suotang Jia We investigate the dynamical process of optically trapped X1[capital Sigma]+ (v" = 0) state85Rb133Cs molecules distributing in J" = 1 and J" = 3 rotational states. The considered molecules, formed... 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 - January 17, 2018 Category: Chemistry Authors: Zhonghao Li Source Type: research

Hexagonal SiC with spatially separated active sites on polar and nonpolar facets achieving enhanced hydrogen production from photocatalytic water reduction
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08363G, PaperDa Wang, Ning Liu, Zhongnan Guo, Wenjun Wang, Liwei Guo, Wenxia Yuan, Xiaolong Chen Sufficient spatial separation of photo-generated electrons and holes plays a significant rule on affecting the efficiency for solar energy conversion. Non-equivalent facets of a catalyst are known to possess different... 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 - January 17, 2018 Category: Chemistry Authors: Da Wang Source Type: research

A non-tight chemomechanical coupling model for force-dependence of movement dynamics of molecular motors
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP05557A, PaperPing Xie, Hong Chen Based on the available experimental evidence, we present a simple and general model to describe the movement dynamics of molecular motors that can move processively on their linear tracks 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 - January 17, 2018 Category: Chemistry Authors: Ping Xie Source Type: research