Tunable electronic properties of Sb/InSe van der Waal heterostructure by electric field effects
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07407K, PaperZhihui Zhang, Yan Zhang, Zifeng Xie, xing Wei, Tingting Guo, Jibin Fan, Lei Ni, Ye Tian, J. Liu, Li Duan The electronic properties of Sb/InSe heterostructure are investigated by using density functional theory method. A type-II staggered-gap band alignment is achieved from the Sb/InSe vdW heterostructure with which Sb layer... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 12, 2019 Category: Chemistry Authors: Zhihui Zhang Source Type: research

Physical –chemical properties of M@Fe3O4 core@shell nanowires (M = Cu, Co, CoO)
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07193D, PaperJ. Mej ía-López, E. Tangarife, J. Mazo-Zuluaga Modifications of the magnetic, elastic and thermal behaviors of Fe3O4@M core@shell nanowires (M: Cu, Co, CoO) are observed as result of sp and spd hybridization processes. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: J. Mej ía-López Source Type: research

Structural origin of the high glass-forming ability of Ce70Ga10Cu20 alloys
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07478J, PaperHeng Chen, Dongdong Li, Yong Zhao, Bingyan Qu, Rulong Zhou, Bo Zhang The CeGaCu amorphous alloy has a good glass-forming ability and many special properties. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Heng Chen Source Type: research

Thermoelectric properties of the tetrahedrite –tennantite solid solutions Cu12Sb4−xAsxS13 and Cu10Co2Sb4−yAsyS13 (0 ≤ x, y ≤ 4)
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00213H, PaperPetr Levinsky, Christophe Candolfi, Anne Dauscher, Janusz Tobola, Ji ří Hejtmánek, Bertrand Lenoir This work reports a detailed study of the thermoelectric properties of the tetrahedrite –tennantite solid solutions Cu12Sb4 −xAsxS13 and Cu10Co2Sb4 −yAsyS13 (0 ≤x,y≤ 4) in a wide range of temperatures (5–700 K) with a peakZT of 0.75 at 700 K. 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: RS...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Petr Levinsky Source Type: research

Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: pressure-induced phase transitions
We report the high-pressure Raman studies and DFT calculations of DMANaCr and DMAKCr perovskite formates. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Maciej Ptak Source Type: research

Charge carrier recombination dynamics in bi-cationic perovskite solar cell
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07461E, PaperJia-Shang Zhao, Hao-Yi Wang, Man Yu, Ming-Yang Hao, Shuai Yuan, Yujun Qin, Li-Min Fu, Jian-Ping Zhang, Xi-Cheng Ai The compositional engineering is of great importance to tune the electric and optical properties of perovskite and improve the photovoltaic performance of perovskite solar cells. The exploration of the corresponding... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Jia-Shang Zhao Source Type: research

Benchmarking quantum chemistry methods for spin –state energetics of iron complexes against quantitative experimental data
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00105K, PaperMariusz Rado ń The accuracy of relative spin –state energetics predicted by selected quantum chemistry methods: coupled cluster theory at the CCSD(T) level, multiconfigurational perturbation theory (CASPT2, NEVPT2), multireference configuration interaction at the MRCISD+Q... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Mariusz Rado ń Source Type: research

Deep core photoionization of iodine in CH3I and CF3I molecules: how deep down does chemical shift reach?
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07307D, PaperNacer Boudjemia, Kari Jankala, Tatsuo Gejo, Kiyonobu Nagaya, Kenji TAMASAKU, Marko Huttula, Maria Novella Piancastelli, Marc Simon, Masaki Oura Hard X-ray electron spectroscopic study of iodine 1s and 2s photoionization of iodomethane (CH3I) and trifluoroiodomethane (CF3I) molecules is presented. The experiment was carried out at the SPring-8 synchrotron radiation... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Nacer Boudjemia Source Type: research

Membrane pore formation and ion selectivity of the Ebola virus delta peptide
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07323F, PaperRudramani Pokhrel, Elumalai Pavadai, Bernard S Gerstman, Prem Chapagain The Ebola virus (EBOV) is a filamentous lipid-enveloped virus that causes severe hemorrhagic fever with a high fatality rate in humans. The EBOV encodes a glycoprotein that when cleaved, produces... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Rudramani Pokhrel Source Type: research

Intrinsic Strain-Induced Segregation in Multiply Twinned Cu –Pt Icosahedra
We present an atomistic simulation study on the compositional arrangements throughout Cu –Pt icosahedra, with a specific focus on the effects of inherent strain on general segregation trends. The coexistence of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Lei Deng Source Type: research

Effect of Intermediate Phases on Optical Properties of PbI2-rich CH3NH3PbI3 Organic −Inorganic Hybrid Perovskite
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06916F, PaperAlonso Wollmersheiser Sanches, Marco Aurelio Toledo Silva, Neusmar Junior Artico Cordeiro, Alexandre Urbano, Sidney Alves Louren ço Methylammonium lead halide perovskite (CH3NH3PbI3) films, with high PbI2 concentration, were grown by the two-step spin coating method. The influence of the precursor concentration and annealing time on optical and... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Alonso Wollmersheiser Sanches Source Type: research

Mechanical Properties of Molybdenum Diselenide Revealed by Molecular Dynamics Simulation and Support Vector Machine
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07881E, PaperXinyu Wang, Yang Hong, Man Wang, Gongming Xin, Yanan Yue, Jingchao Zhang Despite the spurring interests in two-dimensional transition metal dichalcogenides (TMDCs) materials, knowledge on the mechanical properties of its important member,i.e., molybdenum diselenide (MoSe2), is scarce and remains an open... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Xinyu Wang Source Type: research

An experimental study of indene pyrolysis with synchrotron vacuum ultraviolet photoionization mass spectrometry
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07285J, PaperHanfeng Jin, Jiuzhong Yang, Lili Xing, Junyu Hao, Yan Zhang, ChuangChuang Cao, Yang Pan, Aamir Farooq Pyrolytic kinetics of indene was studied in a flow reactor at 30 and 760 Torr. Indene and its decomposition products, as well as polycyclic aromatic hydrocarbons (PAHs), were measured with... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 9, 2019 Category: Chemistry Authors: Hanfeng Jin Source Type: research

Fluctuation Correlations as Major Determinants of Structure- and Dynamics-Driven Allosteric Effects
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07859A, PaperMiao Yu, Yixin Chen, Zi-Le Wang, Zhirong Liu Allosteric effect is essential for regulating biological functions whereby stimuli such as ligand binding at one site on a protein cause a response at a distant functional site. Correlations 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 - February 9, 2019 Category: Chemistry Authors: Miao Yu Source Type: research

Three-dimensional pulsed field gradient NMR measurements of self-diffusion in anisotropic materials for energy storage applications
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07776B, PaperS. Engelke, L. E. Marbella, N. M. Trease, M. De Volder, C. P. Grey The ability to resolve solvent in- and outside of the pores of mesoscopic porous silicon structures allows the effect of confinement on transport to be explored by1H and7Li PFG NMR methods and pore diameters and lengths to be estimated. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 9, 2019 Category: Chemistry Authors: S. Engelke Source Type: research

Double graphic-N doping for enhanced catalytic oxidation activity of carbocatalysts
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07317A, PaperMeiling Hou, Xin Zhang, Shandong Yuan, Wanglai Cen Graphitic N (GrN) doping is an effective way to promote the catalytic oxidation activities of pristine graphene, but a low doping density still limits its practical use. Based on DFT... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 9, 2019 Category: Chemistry Authors: Meiling Hou Source Type: research

Controllable design of double metal oxide (NiCo2O4)-modified CdS for efficient photocatalytic hydrogen production
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07275B, PaperXian Yan, Zhiliang Jin, Yupeng Zhang, Hai Liu, Xiaoli Ma In the present study, we have successfully synthesized a kind of high-efficiency NiCo2O4/CdS composite photocatalyst using the hydrothermal method and high-temperature calcination. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Xian Yan Source Type: research

Globule –stretch transition of a self-attracting chain in the repulsive active particle bath
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP05976D, PaperYi-qi Xia, Wen-de Tian, Kang Chen, Yu-qiang Ma The globule(G) –stretch(S) and stretch–globule transitions of a self-attracting chain induced by active particles. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Yi-qi Xia Source Type: research

Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07200K, PaperChanwoo Noh, YounJoon Jung We investigate the charging phenomena of an electric double layer capacitor (EDLC) by conducting both equilibrium and non-equilibrium molecular dynamics (MD) simulations. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Chanwoo Noh Source Type: research

Stabilizing amorphous Sb by adding alien seeds for durable memory materials
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07446A, PaperMeng Xu, Bowen Li, Kailang Xu, Hao Tong, Xiaomin Cheng, Ming Xu, Xiangshui Miao We developed a doping strategy to improve the thermal stability of phase-change memory by adding alien tetrahedral seeds. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Meng Xu Source Type: research

Evaluating the mechanism of nucleation and growth of silver nanoparticles in a polymer membrane under continuous precursor supply: tuning of multiple to single nucleation pathway
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06202A, PaperApurva N. Naik, Sabyasachi Patra, Debasis Sen, Asok Goswami LaMer type nucleation curve has been experimentally studied for the first time for synthesis of membrane hosted silver nanoparticles under continuous precursor supply. Radiotracer has been uniquely used as a probe in this investigation. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Apurva N. Naik Source Type: research

1 H NMR study of molecular order and dynamics in the liquid crystal CB-C9-CB
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06868B, PaperAlina Aluculesei, Hugo Cachitas, Jos é Carvalho, Fabian Vaca Chavez, João L. Figueirinhas, Pedro José Sebastião, Carlos Cruz, Maria Gabriela Tamba, Alexandra Kohlmeier, Georg H. Mehl The first study combining proton NMR spectroscopy and relaxometry in the nematic and Ntb phases of the CB-C9-CB dimer. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Alina Aluculesei Source Type: research

Time-resolved IR spectroscopy reveals mechanistic details of ion transport in the sodium pump Krokinobacter eikastus rhodopsin 2
We report a comparative study on the structural dynamics of the light-driven sodium pumpKrokinobacter eikastus rhodopsin 2 wild type under sodium and proton pumping conditions by means of time-resolved IR spectroscopy. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Marvin Asido Source Type: research

Efficient localization of a native metal ion within a protein by Cu2+-based EPR distance measurements
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07143H, PaperAustin Gamble Jarvi, Timothy F. Cunningham, Sunil Saxena A native paramagnetic metal binding site in a protein is located with less than 2 Å resolution by a combination of double histidine (dHis) based Cu2+ labeling and long range distance measurements by EPR. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Austin Gamble Jarvi Source Type: research

Probing interactions within liquid media via a model H-bond donor-acceptor mixture
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07733A, PaperAnu Kadyan, Yashika Gandhi, Siddharth Pandey Understanding interactions within liquids such as to obtain desired physicochemical properties is of utmost importance in chemistry. Solute-solvent and solvent-solvent interactions within mixtures of hexamethylphosphoramide (HMPA) and 2,2,2,-trifluoroethanol (TFE) 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 - February 8, 2019 Category: Chemistry Authors: Anu Kadyan Source Type: research

Ice crystallization observed in highly supercooled confined water
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07585A, PaperEleonora Stefanutti, Livia Eleonora Eleonora Bove, G érald Lelong, Maria Antonietta Ricci, Alan K Soper, Fabio Bruni We investigate the state of water confined in the cylindrical pores of MCM-41 type mesoporous silica, with pore diameters of 2.8 nm and 4.5 nm, over the temperature range 160... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Eleonora Stefanutti Source Type: research

Equilibrium structures of the tetramezine diastereomers and their ratio: joint analysis of gas phase electron diffraction, quantum chemistry, and spectroscopic data
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07607C, PaperLeonid Solomonovich Khaikin, Igor Kochikov, Anatolii Nikolayevich Rykov, Olga Efimovna Grikina, Georgiy Ageev, Igor Fedorovich Shishkov, Vladimir Kuznetsov, Nina Makhova For the first time, we applied a gas-phase electron diffraction (GED) method together with vibrational spectroscopy and quantum chemical calculations to the investigate the equilibrium geometries of achiralmeso and... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Leonid Solomonovich Khaikin Source Type: research

The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07603K, PaperFrancesco Salerno, Beth Rice, Julia Alexandra A Schmidt, Matthew Fuchter, Jenny Nelson, Kim E. Jelfs The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved and its crystal packing arrangement. It is challenging to extract the influence of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Francesco Salerno Source Type: research

A Consolidated Account of Electrochemical Determination of Band Structure Parameters in II-VI Semiconductor Quantum Dots.
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06847J, PerspectivePravin Ingole Probing absolute electronic energy levels in semiconductor quantum dots (Q-dots) is crucial for engineering their electronic band structure and hence for precise designing of composite nano-structures based devices. The use... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Pravin Ingole Source Type: research

Decomposition of the Electronic Activity in Competing [5,6] and [6,6] Cycloaddition Reactions Between C60 and Cyclopentadiene
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07626J, PaperNery Villegas-Escobar, Albert Poater, Miquel Sol à, Henry F. Schaefer, Alejandro Toro-Labbe In this research, a comprehensive study of the electronic activity that takes place in the cycloaddition between C60 and cyclopentadiene toward the [5,6] and [6,6] reaction pathways is presented. 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 - February 8, 2019 Category: Chemistry Authors: Nery Villegas-Escobar Source Type: research

Theoretical Predication on the High Hydrogen Evolution Catalytic Activity for the Cubic and Tetragonal SnP Systems
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00618D, PaperJingwei Liu, Guangtao Yu, Ran Zhang, Xuri Huang, Wei Chen By means of density functional theory (DFT) calculations, we have systematically investigated the structures and hydrogen evolution reaction (HER) catalytic activities for the cubic and tetragonal SnP systems, both of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 8, 2019 Category: Chemistry Authors: Jingwei Liu Source Type: research

Tetragonal and Trigonal Mo2B2 Monolayers: Two New Low-Dimensional Materials for Li-Ion and Na-Ion Batteries
In this study, we report two new Mo2B2 monolayers and investigate their stabilities, electronic structures, lattice dynamic, and properties as anode materials for energy storage by using crystal structure prediction... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Tao Bo Source Type: research

First-principles study of intrinsic point defects in MgSiAs2
In this study we systematically investigate its... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Ping Tuo Source Type: research

Understanding the fluidity of condensed phase systems in terms of voids---Novel algorithm, implementation and application
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07120A, PaperSascha Gehrke, Roberto Macchieraldo, Barbara Kirchner Solvation processes, transport properties, and fluidity of condensed phases can be described considering the void space between the particles of the system. In this work a novel algorithm for the... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Sascha Gehrke Source Type: research

Raising glass transition temperature of polymer nanofilms concerning with negative interface energy
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07267A, PaperXue Yao, Yaru Wang, Xingyou Lang, Yongfu Zhu, Qing Jiang Based on a thermodynamic approach, glass transition temperature (Tg) of substrate-supported polymer nanofilms (s-PNFs) is investigated for carbon-chain polymers by considering the role of the interface energy. Relative 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 - February 7, 2019 Category: Chemistry Authors: Xue Yao Source Type: research

Transition Metal-Containing Molecular Devices: Controllable Single-spin Negative Differential Thermoelectric Resistance Effects under gate voltages
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07049K, PaperXifeng Yang, Fangxin Tan, Yaojun Dong, Hailin Yu, Yushen Liu Based on the non-equilibrium Green's function method combined with the density functional theory, we investigate the spin-resolved transport through transition metal(TM)(=Cr, Mn, Fe and Ru)-containing molecular devices in presence of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Xifeng Yang Source Type: research

Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07700B, PaperLorenzo Cupellini, Pawe ł Wityk, Benedetta Mennucci, Janusz Rak Neither the rates of photoinduced charge separation nor charge recombination account for the substantial damage observed in the 5 ′-ABrU sequence. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Lorenzo Cupellini Source Type: research

Infrared spectroscopic characterization of phosphate binding at the goethite –water interface
This study involved performing sorption experiments, characterization by FT-IR spectroscopy, and performing periodic DFT 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 - February 7, 2019 Category: Chemistry Authors: Ashour A. Ahmed Source Type: research

Experimental and theoretical investigation of long-wavelength fluorescence emission in push –pull benzazoles: intramolecular proton transfer or charge transfer in the excited state?
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP05186K, PaperGuilherme Wiethaus, Josene Maria Toldo, Fabiano da Silveira Santos, Rodrigo da Costa Duarte, Paulo Fernando Bruno Gon çalves, Fabiano Severo Rodembusch ESIPT is disfavoured and charge-transfer emission, prior to ESIPT, seems to be responsible for long-emission wavelengths. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Guilherme Wiethaus Source Type: research

Tailoring Widely Used Ammonia Synthesis Catalysts for H and N Poisoning Resistance
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP05800H, PaperKulbir Kaur Ghuman, Kota Tozaki, Masaaki Sadakiyo, Sho Kitano, Takashi Oyabe, Miho Yamauchi Despite many advancements, an inexpensive ammonia synthesis catalyst free from hydro-gen and nitrogen poisoning, and capable of synthesizing ammonia under mild conditions is still unknown and is long sought-after. Here... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Kulbir Kaur Ghuman Source Type: research

Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C60, C36, and C20 Fullerenes
We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C60, C36, and C20 in order to characterize the nature of electron correlation in them.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Joonho Lee Source Type: research

Laser and electron beam-induced formation of Ag/Cr structures on Ag2CrO4
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07263A, PaperPablo Santana Lemos, Gabriela Souza Silva, Roman Alvarez Roca, Marcelo Assis, Rafael Torres-Mendieta, Hector Beltran, Gladys Minguez-Vega, Eloisa Cordoncillo, Juan Andr és, Elson Longo The interaction of silver chromate (Ag2CrO4) with a femtosecond (fs) laser and electron beam irradiations were investigated. For the first time, the growth and coalescence of metallic Ag nanoparticles (NPs)... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Pablo Santana Lemos Source Type: research

Magnetic-field-tuned phase transition of a molecular material from the isolated-spin to the coupled-spin regime
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Vinicius T. Santana, Beatriz N. Cunha, Ana M. Plut ín, Rafael G. Silveira, Eduardo E. Castellano, Alzir A. Batista, Rafael Calvo, Otaciro R. Nascimento A quantum phase transition, as a consequence of spin-entanglements caused by Cu –Cu exchange couplings, explains EPR measurements in a new monomeric CuII compound. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Vinicius T. Santana Source Type: research

Critical role of Tyrosine-20 in Formation of Gold Nanoclusters within Lysozyme: a Molecular Dynamics Study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06374E, PaperBen Allan Russell, Karina Kubiak-Ossowska, Yu Chen, Paul Mulheran Lysozyme is one of the most commonly used proteins for encapsulating gold nanoparticles, yielding Ly-AuNC complexes. While possible applications of Ly-AuNCs in environmental, biological and trace metal sensing in solution... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Ben Allan Russell Source Type: research

Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effect
Phys. Chem. Chem. Phys., 2019,21,2882-2888 DOI: 10.1039/C8CP04854A, PaperLuke Wylie, Zoe L. Seeger, Amber N. Hancock, Ekaterina I. Izgorodina Experimental EPR and quantum chemical analyses show that ionic liquid solvents can stabilise radical through intermolecular interactions. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Luke Wylie Source Type: research

Water induces the same crown shapes as Li+ or Na+ in 15-crown-5 ether: a broadband rotational study
Phys. Chem. Chem. Phys., 2019,21,2875-2881 DOI: 10.1039/C8CP05552A, PaperJuan C. L ópez, Cristóbal Pérez, Susana Blanco, V. Alvin Shubert, Berhane Temelso, George C. Shields, Melanie Schnell Complexation with water reduces the structural landscape of 15-crown-5 ether to the two forms observed for Li+ or Na+ complexes. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Juan C. L ópez Source Type: research

Ionization dynamics of a phenylenediamine derivative in solutions as revealed by femtosecond simultaneous and stepwise two-photon excitation
Phys. Chem. Chem. Phys., 2019,21,2889-2898 DOI: 10.1039/C8CP06530F, PaperMasafumi Koga, Yusuke Yoneda, Hikaru Sotome, Hiroshi Miyasaka Photoionization dynamics of TMPD in solution has been investigated by means of multi-photon excitation techniques. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Masafumi Koga Source Type: research

Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solvents
Phys. Chem. Chem. Phys., 2019,21,2866-2874 DOI: 10.1039/C8CP06450D, PaperMichael J. Servis, Aurora E. Clark Liquid/liquid extraction (LLE) is one of the most industrially relevant separations methods. Adsorbed surfactant is demonstrated to enhance interfacial heterogeneity and lead to water protrusions that form the basis for transport into the organic phase. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Michael J. Servis Source Type: research

Molecular dynamics investigation of the influence of the shape of the cation on the structure and lubrication properties of ionic liquids
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07364C, PaperMiljan Da šić, Igor Stanković, Konstantinos Gkagkas A theoretical study of the influence of the geometry of the cation on the response of ionic liquids to confinement and mechanical strain is presented. The specific friction is low and the friction force decreases with tail size. The low hysteretic losses during the linear cyclic motion suggest strong slip inside the gap. 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 - February 7, 2019 Category: Chemistry Authors: Miljan Da šić Source Type: research

Theoretical investigation of the platinum substrate influence on BaTiO3 thin film polarisation
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07022A, PaperPierre-Marie Deleuze, Agnes Mahmoud, Bruno Domenichini, C éline Dupont Density functional theory calculations are performed to study the out-of-plane polarisation in BaTiO3 (BTO) thin films epitaxially grown on platinum. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 7, 2019 Category: Chemistry Authors: Pierre-Marie Deleuze Source Type: research