Valence Bonds in Planar and Quasi-Planar Boron Disks
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06749J, PaperIssofa Patouossa, Athanasios G Arvanitidis, Jules Muya Tshishimbi, Minh Tho Nguyen, Arnout Ceulemans Planar and quasi-planar boron clusters with a disk-like shape are investigated in search of common bonding characteristics. Methods used involve molecular orbital calculations based on Density Functional Theory (DFT), 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 - December 7, 2018 Category: Chemistry Authors: Issofa Patouossa Source Type: research

Elucidating cation--cation interactions in neptunyl dications using multireference ab initio theory
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04267E, PaperAleksandra Łachmańska, Pawel Tecmer, Ors Legeza, Katharina Boguslawski Understanding the binding mechanism in neptunyl clusters formed due to cation-cation interactions is of crucial importance in nuclear waste reprocessing and related areas of research. Since experimental manipulations with such... 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 - December 7, 2018 Category: Chemistry Authors: Aleksandra Łachmańska Source Type: research

A Label-Free Aptamer-Based Nanogap Capacitive Biosensor with Greatly Diminished Electrode Polarization Effects
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05510F, PaperZahra Ghobaei Namhil, Cordula Kemp, Emanuele Verrelli, Alexander Iles, Nicole Pamme, Ali Adawi, Neil Timothy Kemp A significant impediment to the use of impedance spectroscopy in bio-sensing is the electrode polarization effect that arises from the movement of free ions to the electrode-solution interface, forming an... 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 - December 7, 2018 Category: Chemistry Authors: Zahra Ghobaei Namhil Source Type: research

What Factors Tune the Chemical Equilibrium between the Metal-Iodosylarene Oxidants and the High-Valent Metal-Oxo Ones?
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06117C, PaperLili Yang, Fang Wang, Jiali Gao, Yong Wang Metal-iodosylarene complexes (1) and high-valent metal-oxo complexes (2) are two key reactive intermediates in oxygenation reactions. Extensive experimental efforts have been carried out to explore the structure-function relatioship of 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 - December 7, 2018 Category: Chemistry Authors: Lili Yang Source Type: research

Molecular Structure and Ultrafast Dynamics of Sodium Thiocyanate Ion Pairs Formed in Glymes of Different Length
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06869K, PaperSusith R Galle Kankanamge, Daniel G Kuroda Glyme-based electrolytes are one of the promising candidates in the development of sodium ion batteries due to their compatibility with conventional graphite electrodes. Recent studies have shown that the chelation... 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 - December 7, 2018 Category: Chemistry Authors: Susith R Galle Kankanamge Source Type: research

Theoretical Insights into Photo-Induced Electron Transfer at the BiOX(X=F, Cl, Br, I) (001) Surfaces and Interfaces
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05671D, PaperTan Li, Xiao Chao Zhang, Changming Zhang, Rui Li, Jianxin Liu, Rui Lv, Hui Zhang, Peide Han, Caimei Fan, Zhanfeng Zheng Electron transfer process (ETP) of a photocatalyst plays a crucial role in clarifying its photoelectrochemical catalytic mechanism. The BiOX(X=F, Cl, Br, I) (001) surfaces displayed excellent photocatalytic performances due 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 - December 6, 2018 Category: Chemistry Authors: Tan Li Source Type: research

Influence of Glycerol on the Cooling Effect of Pair Hydrophobicity in Water: Relevance in Protein ’s Stabilization at Low Temperature
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06513F, PaperVIKAS DUBEY, Snehasis Daschakraborty Glycerol, as a cosolvent of water, stabilizes protein at extreme conditions (both at high and low temperatures). However, the mechanism of stabilization of protein at low temperature is still elusive.... 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 - December 5, 2018 Category: Chemistry Authors: VIKAS DUBEY Source Type: research

A quasielastic and inelastic neutron scattering study of the alkaline and alkaline-earth borohydrides LiBH4, Mg(BH4)2 and the mixture LiBH4+Mg(BH4)2
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04316G, PaperLuca Silvi, Zhirong Zhao-Karger, Eva Roehm, Winfried Petry, Maximilian Fichtner, Wiebke Lohstroh Quasielastic neutron scattering was used to investigate the low energy transfer dynamics of the complex borohydrides Mg(BH4)2 in the α- and β-modifications, LiBH4 in the low and high temperature crystal... 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 - December 5, 2018 Category: Chemistry Authors: Luca Silvi Source Type: research

Photoelectron spectroscopic study of I −∙ICF3: A frontside attack SN2 pre-reaction complex
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06593D, PaperGolda Mensa-Bonsu, David J Tozer, Jan RR Verlet The 2D photoelectron and photodetachment spectra of the mass-selected I−∙ICF3 complex are presented together with electronic structure calculations. Calculations show that the I− is located at the iodine side 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 - December 5, 2018 Category: Chemistry Authors: Golda Mensa-Bonsu Source Type: research

Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP05313H, PaperJonas Warneke, Szymon Z. Konieczka, Gao-Lei Hou, Edoardo Apr à, Christoph Kerpen, Fabian Keppner, Thomas C. Schäfer, Michael Deckert, Zheng Yang, Eric J. Bylaska, Grant E. Johnson, Julia Laskin, Sotiris S. Xantheas, Xue-Bin Wang, Maik Finze Dependence of electronic properties and reactivity of closo-borates with size and halogen substituent was investigated. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 5, 2018 Category: Chemistry Authors: Jonas Warneke Source Type: research

Interfacial structure and electrochemical stability of electrolytes: methylene methanedisulfonate as an additive
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06548A, PaperYamin Wang, Xiaoying Yu, Yingchun Liu, Qi Wang MMDS has a higher affinity for electrode surfaces than solvents and could reduce the probability of finding solvent –ion complexes at the electrolyte–electrode interface. 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 - December 5, 2018 Category: Chemistry Authors: Yamin Wang Source Type: research

Carbon chain growth by formyl coupling over the Cu/ γ-AlOOH(001) surface in syngas conversion
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06582A, PaperHui Bai, Mengmeng Ma, Bing Bai, Haojie Cao, Lin Zhang, Zhihua Gao, Vladimir A. Vinokurov, Wei Huang Carbon chain growth in syngas-to-ethanol conversion over the Cu/ γ-AlOOH(001) surface is mainly ascribed to formyl 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 - December 5, 2018 Category: Chemistry Authors: Hui Bai Source Type: research

Molecular dynamics investigation of the local structure in iron melts and its role in crystal nucleation during rapid solidification
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05654D, PaperQi Zhang, Jincheng Wang, Sai Tang, Yujian Wang, Junjie Li, Wenquan Zhou, Zhijun Wang Nucleation process of a bcc crystal after the formation of an MRO cluster. 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 - December 5, 2018 Category: Chemistry Authors: Qi Zhang Source Type: research

Simple and accurate isochoric differential scanning calorimetry measurements: phase transitions for pure fluids and mixtures in nanopores
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06691D, PaperXingdong Qiu, Sugata P. Tan, Morteza Dejam, Hertanto Adidharma A simple way to measure capillary condensation in nanopores for applications in engineering and science. 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 - December 5, 2018 Category: Chemistry Authors: Xingdong Qiu Source Type: research

Reaction of phenol with singlet oxygen
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP04852E, PaperJomana Al-Nu ’airat, Bogdan Z. Dlugogorski, Xiangpeng Gao, Nassim Zeinali, Jakub Skut, Phillip R. Westmoreland, Ibukun Oluwoye, Mohammednoor Altarawneh Photo-degradation of organic pollutants plays an important role in their removal from the environment. 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 - December 5, 2018 Category: Chemistry Authors: Jomana Al-Nu ’airat Source Type: research

Possible B –C bonding in the hydroboration of benzonitrile by an external electric field
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06704J, CommunicationMing-Xia Zhang, Hong-Liang Xu Generally, the hydroboration of benzonitrile produces B –N containing compound. An unprecedented B–C bond may be formed in the presence of suitable external electric field (EEF), which could influence hydroboration and control selectivity by changing its magnitude and directions. 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 - December 5, 2018 Category: Chemistry Authors: Ming-Xia Zhang Source Type: research

Microstructure of ionic liquid (EAN)-rich and oil-rich microemulsions studied by SANS
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06228E, PaperJan C. Thater, Cosima Stubenrauch, Otto Glatter, Helge Klemmer, Thomas Sottmann Role of EAN substructure formation in both oil-in-EAN and EAN-in-oil microemulsions revealed by SANS. 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 - December 5, 2018 Category: Chemistry Authors: Jan C. Thater Source Type: research

X-Ray structure and ionic conductivity studies of anhydrous and hydrated choline chloride and oxalic acid deep eutectic solvents
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06728G, CommunicationLorenzo Gontrani, Matteo Bonomo, Natalia V. Plechkova, Danilo Dini, Ruggero Caminiti X-Ray, conductivity and molecular dynamics studies shed light on the effect of water of crystallization on choline chloride –oxalic acid DESs 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 - December 5, 2018 Category: Chemistry Authors: Lorenzo Gontrani Source Type: research

Exploring the ultrafast dynamics of a diarylethene derivative using sub-10 fs laser pulses
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP05882B, PaperArkadiusz Jarota, Ewa Pastorczak, Walid Tawfik, Bing Xue, Rafa ł Kania, Halina Abramczyk, Takayoshi Kobayashi The fast internal conversion S1→ S0 of a diarylethenes photoswitch, facilitated by two vibrational stretching modes, results in a low quantum yield of the ring-opening reaction. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 5, 2018 Category: Chemistry Authors: Arkadiusz Jarota Source Type: research

Photon catalysis of deuterium iodide photodissociation
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06107F, PaperKallie I. Hilsabeck, Jana L. Meiser, Mahima Sneha, N. Balakrishnan, Richard N. Zare The photodissociation of deuterium iodide is catalyzed by the electric field supplied by nonresonant IR photons. 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 - December 5, 2018 Category: Chemistry Authors: Kallie I. Hilsabeck Source Type: research

The dynamical interplay between a megadalton peptide nanocage and solutes probed by microsecond atomistic MD; implications for design
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06282J, PaperDeborah K. Shoemark, Amaurys Avila Ibarra, James F. Ross, Joseph L. Beesley, Harriet E.V. Bray, Majid Mosayebi, Noah Linden, Tanniemola B. Liverpool, Simon N. McIntosh-Smith, Derek N. Woolfson, Richard B. Sessions Better understanding of the dynamics of protein-based supramolecular capsids can be applied to synthetic biology and biotechnology. 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 - December 5, 2018 Category: Chemistry Authors: Deborah K. Shoemark Source Type: research

Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design
This article shows that the presence of dopants, especially Fe and Co, can enhance the HER catalytic activity of Ni2P. 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 - December 5, 2018 Category: Chemistry Authors: Lauri Partanen Source Type: research

The shielding effect of metal complexes on the binding affinities of ligands to metalloproteins
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06555A, PaperDeliang Chen, Yibao Li, Wei Guo, Yongdong Li, Tor Savidge, Xun Li, Xiaolin Fan The contributions of metal –ligand interactions to the ligand binding affinities are largely reduced by the shielding effects of metal complexes. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 5, 2018 Category: Chemistry Authors: Deliang Chen Source Type: research

The adhesion energy measured by a stress accumulation-peeling mechanism in the exfoliation of graphite
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06608F, PaperMinggang Xia, Chunping Liang, Zhaofang Cheng, Ruixue Hu, Shiru Liu The mechanical exfoliation of graphite using tape is one way to obtain high-quality graphene samples. However, the amount of graphene obtained is negligible due to the unclear exfoliation mechanism. 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 - December 5, 2018 Category: Chemistry Authors: Minggang Xia Source Type: research

Distance-dependent formation of electronic charge-transfer states in the ground states of anthracene and pyrene covalently linked to a TEMPO free radical
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06722H, PaperAlok Kumar Tripathi, Sushma Kundu, Ranjan Das Charge-transfer states are shown in molecules consisting of a covalently linked anthracene or pyrene moiety (acceptor) and a TEMPO free radical (donor) through a spacer group of different lengths. Efficiency of the formation of CT states decreases exponentially with the distance separating the two moieties. 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 - December 5, 2018 Category: Chemistry Authors: Alok Kumar Tripathi Source Type: research

N-H Bond Activation in Ammonia by TM-SSZ-13 (Fe, Co, Ni, Cu) Zeolites: A First-Principles Calculation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06263C, PaperWeichao Wang, Linxia Wang, Haijun Chen N-H activation is crucial for NH3-assisted selective catalytic reduction (SCR) and selective catalytic oxidation (SCO) of NH3 in exhaust emission treatment of the diesel engine. Copper-exchanged CHA-type zeolites show high... 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 - December 5, 2018 Category: Chemistry Authors: Weichao Wang Source Type: research

Effect of Ho dopant on the ferromagnetic characteristics of MoS2 nanocrystals
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05790G, PaperQi Zhao, Chengbo Zhai, Qing Lu, Mingzhe Zhang The as-synthesized Ho-doped MoS2 nanocrystals show intrinsic room-temperature ferromagnetism and their magnetic moment can be tuned by the doping concentration. 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 - December 5, 2018 Category: Chemistry Authors: Qi Zhao Source Type: research

Dynamics of the photodissociation of ethyl iodide from the origin of the B band. A slice imaging study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06482B, PaperSonia Marggi Poullain, Pedro Recio, David V Chicharro, Luis Rubio-Lago, Jesus Gonzalez-Vazquez, Luis Banares The photodissociation dynamics and stereodynamics of ethyl iodide from the origin of the sec- ond absorption B-band have been investigated combining pulsed slice imaging with resonance enhanced multiphoton ionization (REMPI)... 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 - December 5, 2018 Category: Chemistry Authors: Sonia Marggi Poullain Source Type: research

Doping effect on the local structure of metamagnetic Co doped Ni/NiO:GO core-shell nanoparticles using X-ray absorption spectroscopy and pair distribution function †
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05267K, PaperUmesh P. Gawai, Dhammajyot K Gaikwad, H. A. Khawal, Milind R Bodke, Ashok Kumar Yadav, Shambhu Nath Jha, Dibyendu Bhattacharyya, Krishan Kumar Pandey, Babasaheb Nivrutti Dole Core-shell nanoparticles of Co (0%, 3%, and 5%) doped Ni/NiO and incorporated (5mg) graphene oxide (GO) sheets were synthesized by a sol-gel auto-combustion method. The X-ray absorption near edge structure... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 5, 2018 Category: Chemistry Authors: Umesh P. Gawai Source Type: research

Supersolidity of undercoordinated and hydrating water
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06115G, PerspectiveChang Q. Sun Electrostatic polarization or molecular undercoordination endows the supersolidity by shortening and stiffening the H –O bond and lengthening and softening the O:H nonbond, deepening the O 1s energy level, and prolonging the photoelectron and phonon lifetime. The supersolid phase is less dense, viscoelastic, mechanically and thermally more stable, which offsets boundaries of structural phases and critical tempera tures for phase transition of the coordination-resolved core–shell structured ice such as the ‘no m...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 5, 2018 Category: Chemistry Authors: Chang Q. Sun Source Type: research

Structural and chemical analysis of second-row impurities in liquid lead –bismuth eutectic by first-principles molecular dynamics
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06019C, PaperJunhyoung Gil, Takuji Oda The structural and chemical states of the second-row impurities in liquid lead –bismuth eutectic (LBE) are studied by first-principles molecular dynamics. 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 - December 4, 2018 Category: Chemistry Authors: Junhyoung Gil Source Type: research

Vibrational predissociation of the phenol –water dimer: a view from the water
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06581K, PaperDaniel Kwasniewski, Mitchell Butler, Hanna Reisler Predissociation dynamics of the phenol –water dimer were studied by detecting H2O fragments and using VMI to infer internal state distributions. 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 - December 4, 2018 Category: Chemistry Authors: Daniel Kwasniewski Source Type: research

Key factor governing the physicochemical properties and extent of proton transfer in protic ionic liquids: pKa or chemical structure?
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06973E, PaperMasayoshi Watanabe, Muhammed Shah Miran, Mahfuzul Hoque, Tomohiro Yasuda, Seiji Tsuzuki, Kazuhide Ueno In order to identify the key factor governing the transport properties and extent of proton transfer in protic ionic liquids (PILs), a series of PILs were prepared by simple neutralisation... 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 - December 4, 2018 Category: Chemistry Authors: Masayoshi Watanabe Source Type: research

Molecular Orientation and Femtosecond Charge Transfer Dynamics in Transparent and Conductive Electrodes Based on Graphene Oxide and PEDOT:PSS Composites
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05382K, PaperBruno Gabriel Alves Leite Borges, Soheila Holakoei, Matheus Fagundes Fagundes Neves, Luana Cristina Wouk de Menezes, Carolina Ferreira de Matos, Aldo J.G. Zarbin, Lucimara Stolz Roman, Maria Luiza Rocco The conducting polymer, poly (3,4-ethylenedioxythiophene)-polystyrene sulfonic acid (PEDOT:PSS), is indeed one of the most important materials for indium tin oxide substitute in organic devices. Its metallic conductivity and transmittance are... 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 - December 4, 2018 Category: Chemistry Authors: Bruno Gabriel Alves Leite Borges Source Type: research

Stability of AumAgn (m + n = 1 –6) clusters supported on a F-center MgO(100) surface
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05187A, PaperFernando Buend ía, Jorge A. Vargas, Marcela R. Beltrán A theoretical study has been performed for deposited AumAgn (m +n = 1 –6) clusters. 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 - December 4, 2018 Category: Chemistry Authors: Fernando Buend ía Source Type: research

Comment on “Magnetostructural correlations in isolated trinuclear iron(III) oxo acetate complexes” by J. Lang, J. M. Hewer, J. Meyer, J. Schuchmann, C. van Wüllen and G. Niedner-Schatteburg, Phys. Chem. Chem. Phys., 2018, 20, 16673
We present a diagram indicating the areas of allowed ground state total spin numbers, emphasizing the significance of the Lieb –Mattis theorem for the frustrated complexes studied. 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 - December 4, 2018 Category: Chemistry Authors: Micha ł Antkowiak Source Type: research

Density functional theory calculations and thermodynamic analysis of the bridgmanite surface structure
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06702C, CommunicationMing Geng, Hannes Jonsson Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known... 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 - December 4, 2018 Category: Chemistry Authors: Ming Geng Source Type: research

Multi-Electron Reduction of Wells-Dawson Polyoxometalate Films onto Metallic, Semiconducting and Dielectric Substrates
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP07101B, PaperAntonios M. Douvas, Dimitris Tsikritzis, Charalampos Tselios, Ali Haider, Ali S. Mougharbel, Ulrich Kortz, Hiskia Anastasia, Athanassios G. G Coutsolelos, Leonidas C. Palilis, maria vasilopoulou, Stella Kennou, Panagiotis Argitis The investigation of conditions allowing multi-electron reduction and reoxidation of polyoxometalate (POM) films onto solid substrates is considered an issue of critical importance for their successful incorporation in electronic devices,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 4, 2018 Category: Chemistry Authors: Antonios M. Douvas Source Type: research

Automatic and semi-automatic assignment and fitting of spectra with PGOPHER
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06493H, PaperColin M. Western, Brant E Billinghurst Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved. The first tool tries... 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 - December 4, 2018 Category: Chemistry Authors: Colin M. Western Source Type: research

High throughput approach to investigating ternary solvents of aqueous non-stoichiometric protic ionic liquids
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05894F, PaperDilek Yalcin, Calum J Drummond, Tamar Louise Greaves The use of ionic liquids (ILs) is limited for many applications due to their cost and/or viscosity. An efficient solution is to make mixtures of ILs with molecular solvents. However,... 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 - December 4, 2018 Category: Chemistry Authors: Dilek Yalcin Source Type: research

Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06445H, PaperD óra Papp, Balázs Gruber, Gabor Czako We investigate three reaction pathways of the X + C2H6 [X = F, Cl, Br, I] reactions: H-abstraction, methyl-substitution, and H-substitution, with the latter two proceeding via either Walden-inversion or... 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 - December 3, 2018 Category: Chemistry Authors: D óra Papp Source Type: research

Electronic transport in a graphene single layer: an application in amino acid sensing
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05093G, PaperSindy Rodr íguez, Eduardo Aldo Albanesi We modeled a type field-effect transistor device based on graphene for the amino acids recognition with a potential application in a protein sequencer building. The theoretical model used is 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 - December 3, 2018 Category: Chemistry Authors: Sindy Rodr íguez Source Type: research

Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water at near-zero added cost
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06077K, PaperDaniel C Elton, Michelle Fritz, Marivi V. Fernandez-Serra It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory... 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 - December 3, 2018 Category: Chemistry Authors: Daniel C Elton Source Type: research

Molecular Mobility of Amorphous N-Acetyl- α-Methylbenzylamine and Debye Relaxation evidenced by Dielectric Relaxation Spectroscopy and Molecular Dynamic Simulations
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04880K, PaperBienvenu Atawa, Nat ália T. T. Correia, Nicolas Couvrat, Frédéric Affouard, Gerard Coquerel, Eric Dargent, Allison Saiter The present work focusses on the molecular mobility characterization of amorphous N-acetyl- α-methylbenzylamine (Nac-MBA) by Broadband Dielectric Spectroscopy (BDS) coupled to Fast Scanning Calorimetry (FSC) and Molecular Dynamic (MD) Simulations covering... 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 - December 3, 2018 Category: Chemistry Authors: Bienvenu Atawa Source Type: research

Swelling Behaviour of Core-Shell Microgels in H2O Analysed by Temperature-Dependent FTIR Spectroscopy
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05911J, PaperLars Wiehemeier, Marian Cors, Oliver Wrede, Julian Oberdisse, Thomas Hellweg, Tilman Kottke Stimuli-responsive microgels are colloidal particles and promising candidates for applications such as targeted drug delivery, matrices for catalysts, nanoactuators and smart surface coatings. To tailor the response, the architecture 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 - December 3, 2018 Category: Chemistry Authors: Lars Wiehemeier Source Type: research

Anisotropic magnetic nanoparticles for biomedicine: bridging frequency separated AC-field controlled domains of actuation
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.David Serantes, Roy Chantrell, Helena Gavil án, María del Puerto Morales, Oksana Chubykalo-Fesenko, Daniel Baldomir, Akira Satoh Hexagonal-shape magnetic nanoparticles for efficient alternation between magneto-mechanical actuation and heating. 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 - December 3, 2018 Category: Chemistry Authors: David Serantes Source Type: research

Predicting the afterglow duration in persistent phosphors: a validated approach to derive trap depth distributions
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Olivier Q. De Clercq, Jiaren Du, Philippe F. Smet, Jonas J. Joos, Dirk Poelman The trap depth distribution of a persistent phosphor, obtainedvia thermoluminescence, is used to predict afterglow and storage capacity. 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 - December 3, 2018 Category: Chemistry Authors: Olivier Q. De Clercq Source Type: research

π-Hydrogen bonding and aromaticity; a systematic interplay study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP07003B, PaperAbdo-Reza Nekoei, Morteza Vatanparast Quantum DFT calculations, corrected for long-range interactions, have been carried out on complex models formed between HF as proton donor and 2-methylene-2H-indene derivatives as proton acceptors. Using various exocyclic X... 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 - December 1, 2018 Category: Chemistry Authors: Abdo-Reza Nekoei Source Type: research

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li –O2 batteries
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP06745G, PaperYingying Yang, Yuelin Wang, Man Yao, Xudong Wang, Hao Huang A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li –O2 batteries 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 - November 30, 2018 Category: Chemistry Authors: Yingying Yang Source Type: research

Core electron binding energies of adsorbates on Cu(111) from first-principles calculations
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.J. Matthias Kahk, Johannes Lischner C1s and O1s core level binding energy shifts have been calculated for various adsorbates on Cu(111) using the ΔSCF 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 - November 30, 2018 Category: Chemistry Authors: J. Matthias Kahk Source Type: research