Catalytic Polymerization of Naphthalene by HF/BF3 Super Acid: An Ab Initio Density Functional Theory Study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02777C, PaperPo-Yu Yang, Hsing-Yin Chen, Shin-Pon Ju, Chia-Lin Chang , Gao-Shee Leu, Che-Hsin Lin Mesophase pitch fabricated through polymerization of polycyclic aromatic hydrocarbon (PAH) is highly aromatic and of high quality, and can be used as a raw material to produce other functional carbon... 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 - August 18, 2018 Category: Chemistry Authors: Po-Yu Yang Source Type: research

Visible light photoexcitation of pyridine surface complex leading to selective dehydrogenative cross-coupling with cyclohexane
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04292F, PaperShimpei Naniwa, Akanksha Tyagi, Akira Yamamoto, Hisao Yoshida Upon photoirradiation with visible light, a pyridine molecule adsorbed on TiO2 surface can be photoexcited to give a pyridine radical cation via ligand to metal charge transfer (LMCT) between pyridine... 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 - August 18, 2018 Category: Chemistry Authors: Shimpei Naniwa Source Type: research

Ideal inert substrates for planar antimonene: h-BN and hydrogenated SiC(0001)
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04200D, PaperShuai Zhang, Yandong Ma, Rui Peng, Baibiao Huang, Ying Dai Planar antimonene, as one of the most promising two-dimensional materials, was obtained recently on Ag(111) substrate [Nano Lett. 2018, 18, 2133]. However, its particular electronic properties are severely deformed for... 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 - August 18, 2018 Category: Chemistry Authors: Shuai Zhang Source Type: research

First principles mechanistic study of self-limiting oxidative adsorption of remote oxygen plasma during the atomic layer deposition of alumina
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03495H, PaperGlen N. Fomengia, Michael Nolan, Simon D. Elliott Plasma-enhanced atomic layer deposition (ALD) of metal oxides is a rapidly gaining interest especially in the electronics industry because of its numerous advantages over the thermal process. However, the underlying... 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 - August 18, 2018 Category: Chemistry Authors: Glen N. Fomengia Source Type: research

Charge patching method for the calculation of Electronic Structure of Polypeptide
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01803K, PaperChang-liang Sun, Liping Liu, Fubo Tian, Fu Ding, Lin-Wang Wang Theoretical study of electronic structures of protein is a fundamental challenge in computational biochemistry due to the large size of the systems. The electronic structure of protein is important for... 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 - August 18, 2018 Category: Chemistry Authors: Chang-liang Sun Source Type: research

Electron-withdrawing effects on the molecular structure of 2- and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4-nitrobenzonitrile
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP01539B, PaperJack B. Graneek, William C. Bailey, Melanie Schnell The rotational spectra of 2- and 3-nitrobenzonitrile were recordedvia chirped-pulse Fourier transform microwave spectroscopy in the frequency range of 2 –8 GHz. 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 - August 17, 2018 Category: Chemistry Authors: Jack B. Graneek Source Type: research

Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02820F, PaperSayyed Jalil Mahdizadeh, Elaheh K. Goharshadi, Golnoosh Akhlamadi Herein, the applicability and efficiency of two types of pillared graphene nanostructures, namely, (6,6)@G and (7,7)@G, were investigated as membranes in reverse osmosis seawater desalination using extensive nonequilibrium molecular dynamics 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 - August 17, 2018 Category: Chemistry Authors: Sayyed Jalil Mahdizadeh Source Type: research

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03010C, PaperFuping Wang, Lang Chen, Deshen Geng, Jianying Lu, Junying Wu We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions. 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 - August 17, 2018 Category: Chemistry Authors: Fuping Wang Source Type: research

Experimental strategies for 13C –15N dipolar NMR spectroscopy in liquid crystals at the natural isotopic abundance
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Lukas Jackalin, Boris B. Kharkov, Andrei V. Komolkin, Sergey V. Dvinskikh Novel routes to study molecular structure and dynamics in ordered fluids by exploiting direct dipole spin interactions between rare isotopes. 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 - August 17, 2018 Category: Chemistry Authors: Lukas Jackalin Source Type: research

Tuning transition metal carbide activity by surface metal alloying: a case study on CO2 capture and activation
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03648A, PaperMart í López, Luke Broderick, John J. Carey, Francesc Viñes, Michael Nolan, Francesc Illas The CO2 capture and activation on early transition metal carbides can be fine-tuned by surface doping of similar metals as evidenced by state-of-the-art density functional simulations of the adsorption and desorption rates on suited models. 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 - August 17, 2018 Category: Chemistry Authors: Mart í López Source Type: research

Absolute Upconversion Quantum Yields of Blue-emitting LiYF4:Yb3+,Tm3+ Upconverting Nanoparticles
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03935F, PaperMichael S Meijer, Paola Andrea Rojas-Gutierrez, Dmitry Busko, Ian Arthur Howard, Florian Frenzel, Christian W ürth, Ute Resch-Genger, Bryce S Richards, Andrey Turshatov, John A. Capobianco, Sylvestre Bonnet The upconversion quantum yield ( ΦUC) is an essential parameter for the characterization of the optical performance of lanthanoid-doped upconverting nanoparticles (UCNPs). Despite its nonlinear dependence on excitation power density (Pexc),... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - August 17, 2018 Category: Chemistry Authors: Michael S Meijer Source Type: research

Assignment of Raman Spectra for Trifluoride Anions in Solid Argon
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04361B, PaperLester Andrews, Xuefeng Wang Cesium fluoride evaporated from a small stainless steel Knudsen cell at 495 °C was codeposited with F2 in excess argon onto a copper wedge at 15 K and examined 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 - August 17, 2018 Category: Chemistry Authors: Lester Andrews Source Type: research

Enhancement of the guest orderliness in a low-symmetric perovskite-type metal –organic framework influenced by Jahn–Teller distortion
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03886D, CommunicationM. Viswanathan Single-crystal neutron diffraction reveals an enhancement of the guest-orderliness in a low-symmetric MOF, with an opposite scenario for its high-symmetric cousin. The mechanism behind this unusual effect is proposed. 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 - August 17, 2018 Category: Chemistry Authors: M. Viswanathan Source Type: research

Two Dimensional Crowding Effect on Protein Folding at Interfaces Observed by Chiral Vibrational Sum Frequency Generation Spectroscopy
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07061F, CommunicationWei Liu, Li Fu, Zhuguang Wang, Zahra Sohrabpour, Xiaobai Li, Yuting Liu, Hongfei Wang, Elsa C. Y. Yan ABSTRACT: Crowding effect is prevalent in cellular environment due to high concentration of biomacromolecules. It can alter structures and dynamics of proteins and thus impact protein functions. Crowding effect is... 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 - August 17, 2018 Category: Chemistry Authors: Wei Liu Source Type: research

Steered molecular dynamics simulations reveal the role of Ca2+ in regulating mechanostability of cellulose-binding proteins
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP00925B, PaperMelissabye Gunnoo, Pierre Andre Cazade, Adam Orlowski, Mateusz Chwastyk, Haipei Liu, Duy Tien Ta, Marek Cieplak, Michael Nash, Damien Thompson The conversion of cellulosic biomass into biofuels requires degradation of the biomass into fermentable sugars. The most efficient natural cellulase system for carrying out this conversion is an extracellular multi-enzymatic... 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 - August 17, 2018 Category: Chemistry Authors: Melissabye Gunnoo Source Type: research

New carbon allotrope in orthorhombic symmetry via graphitic sheet buckling
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04129F, PaperZhen-Zhen Li, Jian-Tao Wang We identify by ab initio calculations a new simple orthorhombic carbon allotrope in Pmc21 (C22 ν) symmetry that has a 32-atom unit cell in all-sp3 hybridized covalent bonds. This new carbon... 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 - August 17, 2018 Category: Chemistry Authors: Zhen-Zhen Li Source Type: research

Revival of collective water structure and dynamics in reverse micelles brought about by protein encapsulation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03422B, PaperPhilipp Honegger, Othmar Steinhauser In this computational study, we investigate the behaviour of a protein in water encapsulated in a zwitterionic/neutral reverse micelle as a cellular mimetic. Addressing the discussion if current force fields... 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 - August 17, 2018 Category: Chemistry Authors: Philipp Honegger Source Type: research

CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02932F, PaperA. J. C. Varandas The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention. 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 - August 16, 2018 Category: Chemistry Authors: A. J. C. Varandas Source Type: research

Dual-mode infrared laser-excited synergistic effect in NaGdF4:Er3+ nano-glass ceramics: a kinetic model
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02974A, PaperXiangfu Wang, Yemin Wang, Yanyan Bu, Jie Cheng, Xiaohong Yan The realization of the absorption and conversion of wide band infrared light have been a challenge in the field of upconversion luminescence. 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 - August 16, 2018 Category: Chemistry Authors: Xiangfu Wang Source Type: research

The local structure in the BmimPF6/acetonitrile mixture: the charge distribution effect
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03546F, PaperVolodymyr Koverga, Oleg N. Kalugin, Fran çois-Alexandre Miannay, Yevheniia Smortsova, Kateryna Goloviznina, Bogdan Marekha, Pal Jedlovszky, Abdenacer Idrissi The effect of the charge distribution on the local structure in the binary mixture of 1-butyl-3-methylimidazolium hexafluorophosphate (BmimPF6) ionic liquid and acetonitrile is investigated over the entire composition range. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source:...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - August 16, 2018 Category: Chemistry Authors: Volodymyr Koverga Source Type: research

Ultrafast non-adiabatic dynamics of excited diphenylmethyl bromide elucidated by quantum dynamics and semi-classical on- the-fly dynamics
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03257B, PaperFranziska Sch üppel, Matthias Roos, Regina de Vivie-Riedle Carbocations and carboradicals are key intermediates in organic chemistry. Typically UV laser excitation is used to induce homolytical or heterolytical bond cleavage in suitable precursor molecules. Of special interest hereby... 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 - August 16, 2018 Category: Chemistry Authors: Franziska Sch üppel Source Type: research

Exploitation of Eu3+ Red Luminescence through Order - Disorder Structural Transition in Lanthanide Stannate Pyrochlore for Warm White LED Applications
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03863E, PaperSreena T S, Prabhakar Rao Padala, Athira K.V Raj, Ajuthara T. R. Eu3+ ion epitomize as an excellent structural probe for the detection of disorder induced by the structural variation in stannate pyrochlores due to its relatively simple energy level structure. 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 - August 16, 2018 Category: Chemistry Authors: Sreena T S Source Type: research

Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03237H, PaperKamalika Ghatak, Swastik Basu, Tridip Das, Vidushi Sharma, Hemant Kumar, Dibakar Datta At present, the most common type of cathode materials, NCA (Li1-xNi0.80Co0.15Al0.05O2, x = 0 to 1), have a very high concentration of cobalt. Since cobalt is toxic and expensive, 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 - August 16, 2018 Category: Chemistry Authors: Kamalika Ghatak Source Type: research

Defect Generation in TiO2 Nanotube Anodes via Heat Treatment in Various Atmospheres for Lithium-Ion Batteries
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04368J, PaperAndreas I. Savva, Kassiopeia Smith, Matthew Lawson, Sterling R. Croft, Ariel E. Weltner, Chris D. Jones, Hailey Bull, Paul J. Simmonds, Lan Li, Hui Claire Xiong In this paper, ordered TiO2 nanotubes were grown on a Ti substrate via electrochemical anodization and subsequently annealed at 450 °C for 4 h under various atmospheres to create different point... 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 - August 16, 2018 Category: Chemistry Authors: Andreas I. Savva Source Type: research

Explaining urokinase type plasminogen activator inhibition by amino-5-hydroxybenzimidazole and two naphthamidine-based compounds through quantum biochemistry
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04315A, PaperChristian Solis-Calero, Geancarlo Zanatta, Cl áudia Pessoa, Hernandes Faustino Carvalho, Valder Nogueira Freire Urokinase plasminogen activator (uPA) is a biomarker and therapeutic target for several cancer types whose inhibition has been shown to slow tumor growth and metastasis. In this work, crystallographic data... 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 - August 16, 2018 Category: Chemistry Authors: Christian Solis-Calero Source Type: research

Pentavalent phosphorus as a unique phosphorus donor in POCl3 homodimer and POCl3 –H2O heterodimer: matrix isolation infrared spectroscopic and computational studies
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03937B, PaperP. K. Sruthi, N. Ramanathan, Shubhra Sarkar, K. Sundararajan Phosphorus, an important element among the pnicogen group, opens up avenues for experimental and computational explorations of its interaction in a variety of compounds. 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 - August 16, 2018 Category: Chemistry Authors: P. K. Sruthi Source Type: research

Conformational investigation of the structure –activity relationship of GdFFD and its analogues on an achatin-like neuropeptide receptor of Aplysia californica involved in the feeding circuit
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03661F, PaperThanh D. Do, James W. Checco, Michael Tro, Joan-Emma Shea, Michael T. Bowers, Jonathan V. Sweedler Computational modeling and ion-mobility mass spectrometry are used to understand and predict the activity of endogenousD-amino acid-containing neuropeptides at their cognate receptor. 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 - August 16, 2018 Category: Chemistry Authors: Thanh D. Do Source Type: research

Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2 –Y2O3: an example of catalyst design
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03706J, PaperJose J. Plata, Francisca Romero-Sarria, Javier Amaya Su árez, Antonio M. Márquez, Óscar H. Laguna, José A. Odriozola, Javier Fdez Sanz Here, a new catalyst, Au/TiO2–Y2O3, is presented as an alternative to the less selective Pt/oxide systems opening the door to new improvements to reduce the operating temperature and the deactivation of these catalysts. 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 - August 16, 2018 Category: Chemistry Authors: Jose J. Plata Source Type: research

The effects of surface topography of nanostructure arrays on cell adhesion
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03538E, PaperJing Zhou, Xiaowei Zhang, Jizheng Sun, Zechun Dang, Jinqi Li, Xinlei Li, Sheng Chen Nanostructure arrays have drawn wide attention and are promising as new biomaterials in the field of biomedicine. In recent years, numerous experimental studies on the cell behavior on nanostructured arrays... 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 - August 16, 2018 Category: Chemistry Authors: Jing Zhou Source Type: research

The bismuth tetramer Bi4: the ν3 key to experimental observation
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03529F, PaperMitchell E. Lahm, Preston R. Hoobler, Justin M. Turney, Kirk A. Peterson, Henry F. Schaefer The spectroscopic identification of Bi4 has been very elusive. Two constitutional Bi4 isomers ofTd andC2v symmetry are investigated and each is found to be a local energetic minimum. 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 - August 16, 2018 Category: Chemistry Authors: Mitchell E. Lahm Source Type: research

Turn-off mode fluorescent norbornadiene-based photoswitches
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Behabitu Ergette Tebikachew, Fredrik Edhborg, Nina Kann, Bo Albinsson, Kasper Moth-Poulsen Single-molecule fluorescence emission of certain positive photochromic systems such as diarylethenes have been exploited for biological imaging and optical memory storage applications. However, there is a lack of understanding if... 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 - August 16, 2018 Category: Chemistry Authors: Behabitu Ergette Tebikachew Source Type: research

Solvation of 2-(hydroxymethyl)-2,5,7,8-tetramethyl-chroman-6-ol revealed by circular dichroism: a case of chromane helicity rule breaking
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02491J, PaperJoanna E Rode, Marcin G órecki, Stanisław Witkowski, Jadwiga Frelek The primary goal of this work is to clarify why 2-(hydroxymethyl)-2,5,7,8-tetramethyl-chroman-6-ol {(S)-TMChM} deviates from the chromane helicity rule under solvent change. The rule, applicable to determining the absolute configuration 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 - August 16, 2018 Category: Chemistry Authors: Joanna E Rode Source Type: research

Energy Loss Analysis in Photoelectrochemical Water Splitting: A Case Study of Hematite Photoanode
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04021D, PaperZhiliang Wang, Miaoqiang Lyu, Peng Chen, Songcan Wang, Lianzhou Wang Insightful understanding of the energy loss mechanism during photoelectrochemical (PEC) process is of vital importance for efficient solar fuel production. Potential-current features under light illumination are typically used to evaluate... 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 - August 16, 2018 Category: Chemistry Authors: Zhiliang Wang Source Type: research

Optimizing edges and defects of supported MoS2 catalysts for hydrogen evolution via an external electric field
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03407A, PaperFaling Ling, Xiaoqing Liu, Huirong Jing, Yankun Chen, Wen Zeng, Yixin Zhang, Wei Kang, Jun Liu, Liang Fang, Miao Zhou Use of an electric field to tune the S p-resonance states of defects in MoS2 and optimize the adsorption strength of atomic H for efficient hydrogen evolution. 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 - August 15, 2018 Category: Chemistry Authors: Faling Ling Source Type: research

Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03686A, PaperVivekanand Shukla, Rafael B. Araujo, Naresh K. Jena, Rajeev Ahuja Hydrogenated borophene emerges as a potential 2D material for battery applications, as revealed from our computational results. 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 - August 15, 2018 Category: Chemistry Authors: Vivekanand Shukla Source Type: research

Methanol as a hydrate inhibitor and hydrate activator
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02447B, PaperBj ørn Kvamme, Juri Selvåg, Navid Saeidi, Tatiana Kuznetsova Water –methane interface broadening by low-dose methanol addition highlights the need for true surface sampling on the atomistic level. 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 - August 15, 2018 Category: Chemistry Authors: Bj ørn Kvamme Source Type: research

Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03505A, PaperBrandon Watson, Olivia Grounds, William Borley, Sergiy V. Rosokha Simultaneous (multivariable) treatments of UV-vis and NMR data yielded formation constants of halogen- and hydrogen-bonded complexes coexisting in solutions. 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 - August 15, 2018 Category: Chemistry Authors: Brandon Watson Source Type: research

Insights in the dissociative ionization of glycine by PEPICO experiments
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03473G, PaperJacopo Chiarinelli, Paola Bolognesi, Alicja Domaracka, Patrick Rousseau, Mattea Carmen Castrovilli, Robert Richter, Subhojyoti Chatterjee, Feng Wang, Lorenzo Avaldi The fragmentation of glycine (NH2CH2COOH) has been studied by photoelectron-photoion coincidence, PEPICO, experiments at 60 eV photon energy. 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 - August 15, 2018 Category: Chemistry Authors: Jacopo Chiarinelli Source Type: research

Viscous interfacial layer formation causes electroosmotic mobility reversal in monovalent electrolytes
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03655A, PaperMajid Rezaei, Ahmad Reza Azimian, Ahmadreza Pishevar, Douwe Bonthuis We study the ion density, shear viscosity and electroosmotic mobility of an aqueous monovalent electrolyte at a charged solid surface using molecular dynamics simulations. Upon increasing the surface charge density,... 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 - August 15, 2018 Category: Chemistry Authors: Majid Rezaei Source Type: research

Optical properties and charge distribution in rod-shape DNA-silver clusters emitters
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03895C, PaperMartin Ignacio Taccone, Matias Berdakin, Gustavo Ariel Pino, Cristi án Gabriel Sánchez While the atomic structure of DNA-Agn clusters remains unknown many efforts have been made to understand the photophysical properties of this type of systems. It is known that partial oxidation... 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 - August 15, 2018 Category: Chemistry Authors: Martin Ignacio Taccone Source Type: research

AA- and ABA-stacking of Carbon Nitride (C3N4): Novel Photocatalytic Water Splitting Solar-to-Hydrogen Energy Conversion
We report the development of the C3N4 structure by building two different structures; (i) two identical layers as AA-stacking C3N4 and (ii) intercalating one different layer between the identical layers... 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 - August 15, 2018 Category: Chemistry Authors: Ali H. Reshak Source Type: research

Nuclear spin singlet states as magnetic on/off probes in self-assembling systems
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Salvatore Mamone, Stefan Gl öggler Self-assembling processes occur in a variety of compounds such as peptides, proteins and DNA. These processes have been linked to pathologies and have as well been exploited for designing responsive... 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 - August 15, 2018 Category: Chemistry Authors: Salvatore Mamone Source Type: research

An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H+H2O2 two-channel reaction
We report a new full-dimensional potential energy surface (PES) of the H + H2O2 reaction, covering both H2 + HO2 and OH + H2O product channels. The PES was constructed... 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 - August 15, 2018 Category: Chemistry Authors: Xiaoxiao Lu Source Type: research

Effects of Aromatic Substituents on Electronic Structure and Excited State Energy Levels of Diketopyrrolopyrrole Derivatives for Singlet Fission
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03216E, PaperLi Shen, Zhaofeng Tang, Xuemin Wang, Heyuan Liu, Yanli Chen, Xiyou Li Singlet fission (SF) is a spin-allowed process, which is expected to be a feasible strategy to realize photon downward conversion. To achieve a significant promotion on the photoelectric conversion efficiency... 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 - August 15, 2018 Category: Chemistry Authors: Li Shen Source Type: research

The thermal boundary resistance at semiconductor interfaces: A critical appraisal of the Onsager vs. Kapitza formalisms
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02104J, PaperRiccardo Rurali, Xavier Cartoix à, Dick Bedeaux, Signe Kjelstrup, Luciano Colombo We critically readdress the definition of thermal boundary resistance at an interface between two semiconductors. By means of atomistic simulations we provide evidence that the widely used Kapitza formalism predicts... 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 - August 14, 2018 Category: Chemistry Authors: Riccardo Rurali Source Type: research

Regium Bonds between Mn Clusters (M= Cu, Ag, Au and n=2-6) and Nucleophiles NH3 and HCN
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03883J, PaperWiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner The most stable geometries of the coinage metal (or regium) atom (Cu, Ag, Au) clusters Mn forn up to 6 are all planar, and adopt the lowest possible spin... 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 - August 14, 2018 Category: Chemistry Authors: Wiktor Zierkiewicz Source Type: research

Computational study of the Fenton reaction at different pH ranges
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04381G, PaperHsiu-Fong Lu, Hui-Fen Chen, Chai-Lin Kao, Ito Chao, Hsing-Yin Chen The reaction of iron(II) and hydrogen peroxide, namely the Fenton reaction, is well-known for its strongly oxidizing capability. While the Fenton reactions are ubiquitous and have wide applications in many... 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 - August 14, 2018 Category: Chemistry Authors: Hsiu-Fong Lu Source Type: research

Ultrafast charge transfer excited state dynamics in trifluoromethyl-substituted iridium(III) complexes
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04265A, PaperRobin Bevernaegie, Lionel Marc élis, Angelica Moreno-Betancourt, Baptiste Laramee-Milette, Garry Hanan, Frederique Loiseau, Michel SLIWA, Benjamin Elias Time-resolved spectroscopy was exploited to gain new insights into the nature and dynamics of charge transfer excited states of bis-cyclometalated Ir(III) complexes. We showed that its dynamics is strongly influenced... 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 - August 14, 2018 Category: Chemistry Authors: Robin Bevernaegie Source Type: research

How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04280B, PaperJunwei Lucas Bao, Donald G. Truhlar, Pragya Verma The accuracy of density-functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including... 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 - August 14, 2018 Category: Chemistry Authors: Junwei Lucas Bao Source Type: research

Strain controlled electronic and transport anisotropy in two-dimensional borophene sheets
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP03815E, PaperVivekanand Shukla, Anton Grigoriev, Naresh Kumar Jena, Rajeev Ahuja Two recent reports on realization of elemental 2D analogue of graphene: borophene (Science, 350, 1513-1516 (2015); Nature Chemistry, 8, 563 –568 (2016)) focus on the inherent anisotropy and directional dependent electronic... 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 - August 14, 2018 Category: Chemistry Authors: Vivekanand Shukla Source Type: research