Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04075C, PaperShi Jun Ang, Adrian M. Mak, Ming Wah Wong The adiabatic ALMO-EDA analyses indicate that charge transfer is important in accurate description of halogen bonding (XB) involving π-systems, nitroxide radicals and carbenes as XB acceptors. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Shi Jun Ang Source Type: research

Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05834B, PaperRavi C. Dutta, Suresh K. Bhatia The gas separation performance of ultrathin membranes is dictated by the interfacial barriers that exist on the solid side of the 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 - October 11, 2018 Category: Chemistry Authors: Ravi C. Dutta Source Type: research

Correlation between the magnetic-microstructure and microwave mitigation ability of MxCo(1 −x)Fe2O4 based ferrite–carbon black/PVA composites
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05235B, PaperGopal Datt, Chetan Kotabage, Suwarna Datar, Ashutosh C. Abhyankar This work reports on the correlation between the magnetic-domain structure and microwave mitigation properties of ferrite –Carbon black/PVA Composites. Distorted co-ordination of Fe3+ along with unique single axis oriented magnetic domains plays a crucial role in magnetic losses and hence, in mitigation of microwaves. 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 (Sourc...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Gopal Datt Source Type: research

Asymmetric abstraction of two chemically-equivalent methylene hydrogens: significant enantioselectivity of endoperoxide presented by fumitremorgin B endoperoxidase
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05637D, PaperJian-Nan Ji, Shi-Lu Chen The unique enantioselectivity for anR-chiral endoperoxy ring in verruculogen biosynthesis originates from asymmetric abstraction of two chemically-equivalent methylene hydrogens. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Jian-Nan Ji Source Type: research

Determination of possible configurations for Li0.5CoO2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05284K, PaperWoo Gyu Han, Woon Bae Park, Satendra Pal Singh, Myoungho Pyo, Kee-Sun Sohn A plausible configuration for Li0.5CoO2 was pinpointed using NSGA-III-assisted DFT calculations involving redox potential, band gap energy and magnetic moment. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Woo Gyu Han Source Type: research

Theoretical description of alkali metal closo-boranes – towards the crystal structure of MgB12H12
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02371A, PaperAristea E. Maniadaki, Zbigniew Łodziana Theoretical investigation ofcloso-boranes shows that dispersive interactions are important for such compounds. New structures of MgB12H12 are 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 - October 11, 2018 Category: Chemistry Authors: Aristea E. Maniadaki Source Type: research

4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: A theoretical study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05253K, PaperMaxime Martinez, Fran çois Coppens, Manuel Barranco, N Halberstadt, Martí Pi We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s2S or 4p2P excitation using the time-dependent helium density functional method (He-TDDFT). The importance... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Maxime Martinez Source Type: research

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04480E, PaperAlexander Lemmens, Sebastien Gruet, Amanda L Steber, Jens Antony, Stefan Grimme, Melanie Schnell, Anouk Rijs In this work we report on the experimental and theoretical investigations of the progressional complexation of the polycyclic aromatic hydrocarbon (PAH) acenaphthene with itself and with water. In the interstellar... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Alexander Lemmens Source Type: research

Dynamics changes of CRISPR-Cas9 system induced by high fidelity mutations
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04226H, PaperLiangzhen Zheng, Jiahai Shi, Yuguang Mu CRISPR-Cas9 as a powerful genome editing tool has widely been applied in biological fields. Ever since the discovery of CRISPR-Cas9 as an adaptive immune system, it has been gradually modified... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Liangzhen Zheng Source Type: research

Different hydrogen bonding environments of the Retinal protonated Schiff base control the photoisomerization in Channelrhodopsin-2
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05210G, PaperYanan Guo, Franziska E. Beyle, Igor Schapiro, Marcus Elstner, Marco Marazzi The first event of the channelrhodopsin-2 (ChR2) photocycle, i.e. trans-to-cis photoisomerization, is studied by means of quantum mechanics/molecular mechanics, taking into account the flexible retinal environment in the ground state.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Yanan Guo Source Type: research

Correction: Penetrating probability and cross section of the Li+ –C60 encapsulation process through an ab initio molecular dynamics investigation
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Thi H. Ho, Yoshiyuki Kawazoe, Hung M. Le To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Thi H. Ho Source Type: research

Actinide embedded nearly planar gold superatom: Structural properties and applications in surface-enhanced Raman scattering (SERS)
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05350B, PaperJianpeng Wang, Weiyu Xie, Jia Wang, Yang Gao, Jiehong Lei, Rui-Qin Zhang, Zhigang Wang Planarity is a special property of superatoms, different from atoms. In this work, we predicted a series of nearly planar structures, An@Au6 (An = Ac-1, Th, Pa+1) clusters, using 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 - October 11, 2018 Category: Chemistry Authors: Jianpeng Wang Source Type: research

Branching Pattern Effect and Co-assembly with Lipids of Amphiphilic Janus Dendrimersomes
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05268A, PaperYan-Ling Yang, Yu-Jane Sheng, Heng-Kwong Tsao The influences of the branching patterns on the membrane properties of Janus dendrimers in water have been investigated by dissipative particle dynamics simulations. The hydrophobic fluorinated dendron (RF) contains three... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Yan-Ling Yang Source Type: research

Identification and Composition of Conformational Isomers and Their Cations in Crotonaldehyde by VUV-MATI Spectroscopy
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP05577G, PaperSung Man Park, Hong Lae Kim, Chan Ho Kwon Crotonaldehyde is a simple α,β-unsaturated aldehyde that reacts stereochemically with nucleophilic reagents according to its conformational structure. Identifiable vibrational spectra of the cationic crotonaldehyde conformers were measured using one-photon vacuum... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Sung Man Park Source Type: research

Increased Stability of Nitroxide Radicals in Ionic Liquids: More than a Viscosity Effect
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04854A, PaperLuke Wylie, Zoe L Seeger, Amber Nicole Hancock, Ekaterina I. Pas Radical stability has been subject to continuous research due to its importance in polymerization as well as in all-organic batteries. Recently, the SOMO-HOMO conversion was identified as the main factor... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 11, 2018 Category: Chemistry Authors: Luke Wylie Source Type: research

Base adsorption mechanism over zeolite catalysts at different Al contents probed by the tapered element oscillating microbalance (TEOM)
Phys. Chem. Chem. Phys., 2018,20,25357-25364 DOI: 10.1039/C8CP05001E, PaperPierre Br äuer, Carmine D’Agostino The TEOM is able to quantify with high accuracy the extent of physisorption and chemisorption of base probe molecules over zeolite surfaces at different Al contents. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Pierre Br äuer Source Type: research

The distribution of reactive Ni2+ in 2D Mg2 −xNixAl-LDH nanohybrid materials determined by solid state 27Al MAS NMR spectroscopy
Phys. Chem. Chem. Phys., 2018,20,25335-25342 DOI: 10.1039/C8CP05243C, PaperNicholai Daugaard Jensen, Claude Forano, Suraj Shiv Charan Pushparaj, Yusuke Nishiyama, Belayneh Bekele, Ulla Gro Nielsen The distribution of Ni2+ in paramagnetic Mg2 −xNixAl layered double hydroxides obeys a binomial distribution according to27Al MAS NMR spectroscopy. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Nicholai Daugaard Jensen Source Type: research

The effect of surface coverage on N2, NO and N2O formation over Pt(111)
This study reveals the kinetic parameters of NO, N2 and N2O formation on Pt(111) as a function of surface coverage. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Juan D. Gonzalez Source Type: research

Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces
Phys. Chem. Chem. Phys., 2018,20,25246-25255 DOI: 10.1039/C8CP04670K, PaperYurong He, Peng Zhao, Jinjia Liu, Wenping Guo, Yong Yang, Yong-Wang Li, Chun-Fang Huo, Xiao-Dong Wen To understand the chemical origin of platinum promotion effects on iron based Fischer –Tropsch synthesis catalysts, the effects of Pt on CO adsorption and dissociation as well as surface carbon hydrogenation on the Fe5C2(100) facet with different surface C* contents have been studied using the spin-polarized density functional theory method. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Yurong He Source Type: research

Two-dimensional stable transition metal carbides (MnC and NbC) with prediction and novel functionalizations
Phys. Chem. Chem. Phys., 2018,20,25437-25445 DOI: 10.1039/C8CP04541K, PaperBingwen Zhang, Yina Huang, Weicheng Bao, Baolin Wang, Qiangqiang Meng, Lele Fan, Qinfang Zhang MnC and NbC monolayers are predicted to be stable and promising for Li-ion battery, by functionalization, they exhibit half-metallic property and quantum spin Hall effect, respectively. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Bingwen Zhang Source Type: research

Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3 × 2) surfaces
Phys. Chem. Chem. Phys., 2018,20,25235-25239 DOI: 10.1039/C8CP04323J, PaperJun-Shuai Chai, Zhen-Zhen Li, Li-Fang Xu, Jian-Tao Wang Alkaline-earth metal (Ca, Sr and Ba) induced Si(111)-(3 × 2) honeycomb chain-channel (HCC) surfaces have been systematically studied by means ofab initio calculations. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Jun-Shuai Chai Source Type: research

Computational investigation of gas detection and selectivity on TiS3 nanoflakes supported by experimental evidence
Phys. Chem. Chem. Phys., 2018,20,25458-25466 DOI: 10.1039/C8CP05026K, PaperMasoud Aryanpour, Nassim Rafiefard, Seyed Hossein Hosseini-Shokouh, Somayeh Fardindoost, Azam Iraji zad Detection of gas molecules by the (001) surface of TiS3 is predictedvia adsorption profiles, a useful analysis tool compiled based onab initio calculations. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Masoud Aryanpour Source Type: research

Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters
Phys. Chem. Chem. Phys., 2018,20,25482-25494 DOI: 10.1039/C8CP05222K, PaperNatsuko Sugawara, Po-Jen Hsu, Asuka Fujii, Jer-Lai Kuo Temperature dependence of hydrogen bond network structures of protonated bulky alcohol clusters is explored by IR spectroscopy and DFT simulations. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Natsuko Sugawara Source Type: research

Trap state passivation and photoactivation in wide band gap inorganic perovskite semiconductors
Phys. Chem. Chem. Phys., 2018,20,25476-25481 DOI: 10.1039/C8CP04298E, PaperShenglong Chu, Shusheng Pan, Guanghai Li CsPbCl3 is a promising material to construct future short wavelength optoelectronic devices based on inorganic perovskite semiconductors. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Shenglong Chu Source Type: research

Oil/water separation based on natural materials with super-wettability: recent advances
Phys. Chem. Chem. Phys., 2018,20,25140-25163 DOI: 10.1039/C8CP04009E, PerspectiveJiale Yong, Jinglan Huo, Feng Chen, Qing Yang, Xun Hou This review summarizes the recent developments of oil/water separation by natural superwetting materials, including the superwettability, separating method, and mechanism. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Jiale Yong Source Type: research

An Ab initio study on the photophysics of tris(salicylideneaniline)
Phys. Chem. Chem. Phys., 2018,20,25164-25168 DOI: 10.1039/C8CP04416C, CommunicationCristina A. Barboza, Andrzej L. Sobolewski Sequential excited-state proton transfers result in multiple band fluorescence spectrum. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Cristina A. Barboza Source Type: research

Stereoselective interactions as manifested by vibrational circular dichroism spectra: the interplay between chiral metal complexes co-adsorbed in a montmorillonite clay
Phys. Chem. Chem. Phys., 2018,20,25421-25427 DOI: 10.1039/C8CP04753G, PaperHisako Sato, Kazuyoshi Takimoto, Hirotoshi Mori, Akihiko Yamagishi Solid state VCD is applied for intercalated metal 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 - October 10, 2018 Category: Chemistry Authors: Hisako Sato Source Type: research

DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(II)/Al-MCM-41
Phys. Chem. Chem. Phys., 2018,20,25377-25386 DOI: 10.1039/C8CP04178D, PaperAnis Gannouni, Carine Michel, Fran çoise Delbecq, Mongia Saïd Zina, Philippe Sautet A theoretical analysis was carried out on the mechanism of methane combustion occurring on the single site palladium oxide species supported on a Al-MCM-41 silica. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Anis Gannouni Source Type: research

The activation of carbon dioxide by first row transition metals (Sc –Zn)
Phys. Chem. Chem. Phys., 2018,20,25495-25505 DOI: 10.1039/C8CP04231D, PaperKacper Blaziak, Demeter Tzeli, Sotiris S. Xantheas, Einar Uggerud The activation of CO2 by chloride-tagged first-row transition metal anions [ClM]− (M = Sc –Zn), was examined by mass spectrometry, quantum chemical calculations, and statistical analysis. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Kacper Blaziak Source Type: research

Evolution of optical properties and electronic structures: band gaps and critical points in MgxZn1 −xO (0 ≤ x ≤ 0.2) thin films
Phys. Chem. Chem. Phys., 2018,20,25467-25475 DOI: 10.1039/C8CP04942D, PaperYue-Jie Shi, Rong-Jun Zhang, Xin Chen, Lei Wang, Lei Chen, Qing-Hua Huang, Da-Hai Li, Yu-Xiang Zheng, Song-You Wang, Ning Dai, Liang-Yao Chen We investigated the evolution of the optical properties and electronic structures in MgxZn1 −xO films to reveal band structure modification and excitonic features. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Yue-Jie Shi Source Type: research

Conformation of bis-nitroxide polarizing agents by multi-frequency EPR spectroscopy
Phys. Chem. Chem. Phys., 2018,20,25506-25517 DOI: 10.1039/C8CP05236K, PaperJanne Soetbeer, Peter Gast, Joseph J. Walish, Yanchuan Zhao, Christy George, Chen Yang, Timothy M. Swager, Robert G. Griffin, Guinevere Mathies Multi-frequency EPR is successfully implemented to determine the conformation of bis-nitroxide radicals in a frozen solvent matrix. This structural information is highly relevant for the future design and synthesis of polarizing agents for cross-effect DNP/MAS NMR. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Janne Soetbeer Source Type: research

Optical transient absorption experiments reveal the failure of formal kinetics in diffusion assisted electron transfer reactions
Phys. Chem. Chem. Phys., 2018,20,25531-25546 DOI: 10.1039/C8CP05153D, PaperGonzalo Angulo, Arnulf Rosspeintner, Bernhard Lang, Eric Vauthey The charge separation yield is shown to be strongly influenced by the distance dependence of the reactivity, viscosity and concentration and cannot be disentangled from the preceding events. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Gonzalo Angulo Source Type: research

Dynamic calorimetry and XRD studies of the nematic and twist-bend nematic phase transitions in a series of dimers with increasing spacer length
Phys. Chem. Chem. Phys., 2018,20,25268-25274 DOI: 10.1039/C8CP05744C, PaperWarren D. Stevenson, Heng-xing Zou, Xiang-bing Zeng, Christopher Welch, Goran Ungar, Georg H. Mehl A modulated DSC study of bent dimesogens with (CH2)n spacersn = 5 –11 showed that the enthalpy of the ordinary nematic is lowest forn = 11 due to the lowest C –C torsion energy needed to straighten the dimer, causing near disappearance of twist-bend-nematic to nematic transition enthalpy. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Warren D. Stevenson Source Type: research

Size exclusion effect in binary inclusion compounds of α-cyclodextrin
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03104E, PaperAskar K. Gatiatulin, Viktoria Yu. Osel'skaya, Marat A. Ziganshin, Valery V. Gorbatchuk The size exclusion of guests by α-cyclodextrin (aCD) in binary host–guest systems was observed to be a key structure–property relationship for the choice of this host as a 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 - October 10, 2018 Category: Chemistry Authors: Askar K. Gatiatulin Source Type: research

Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X
Phys. Chem. Chem. Phys., 2018,20,25275-25294 DOI: 10.1039/C8CP03841D, PaperKosuke Sato, Ekadashi Pradhan, Ryoji Asahi, Alexey V. Akimov The Libra-X software for non-adiabatic molecular dynamics is reported. It is used to comprehensively study the charge transfer dynamics at the boron subphtalocyanine chloride (SubPc)/fullerene (C60) interface. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Kosuke Sato Source Type: research

Catalysis and tunnelling in the unimolecular decay of Criegee intermediates
Phys. Chem. Chem. Phys., 2018,20,25224-25234 DOI: 10.1039/C8CP05021J, PaperTimothy A. H. Burd, Xiao Shan, David C. Clary Semi-classical Transition State theory can be applied to catalysed atmospheric reactions, but reaction mode anharmonicity must be treated carefully. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Timothy A. H. Burd Source Type: research

Correction: Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Atahar Parveen, E. Narsimha Rao, B. Adivaiah, P. Anees, G. Vaitheeswaran The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Atahar Parveen Source Type: research

Influence of Mn co-doping on the magnetic properties of planar arrays of GaxFe4 −xN nanocrystals in a GaN matrix
Phys. Chem. Chem. Phys., 2018,20,25411-25420 DOI: 10.1039/C8CP04475A, PaperL. Del Bianco, F. Spizzo, Tian Li, R. Adhikari, A. Bonanni Mn co-doping affects the formation of iron nitride nanocrystals in a GaN matrix, determining the system's structural and magnetic properties. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: L. Del Bianco Source Type: research

Monte Carlo simulation on the dynamics of a semi-flexible polymer in the presence of nanoparticles
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP05136D, PaperYi Peng, Huan Zhang, Xiao-Wei Huang, Jian-Hua Huang, Meng-Bo Luo Polymer dynamics vary non-monotonically with chain stiffness at strong polymer –nanoparticle attraction: stiff polymers can move faster than flexible ones. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Yi Peng Source Type: research

Competitor analysis of functional group H-bond donor and acceptor properties using the Cambridge Structural Database
Phys. Chem. Chem. Phys., 2018,20,25324-25334 DOI: 10.1039/C8CP05470C, PaperJames McKenzie, Christopher A. Hunter The CSD can be used to obtain a reliable quantitative ranking of the H-bond properties of organic functional groups provided each crystal structure is individually analysed as the result of a competition between all of the functional groups present for H-bond formation. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: James McKenzie Source Type: research

In proteins, the structural responses of a position to mutation rely on the Goldilocks principle: not too many links, not too few
Phys. Chem. Chem. Phys., 2018,20,25399-25410 DOI: 10.1039/C8CP04530E, PaperRodrigo Dorantes-Gilardi, La ëtitia Bourgeat, Lorenza Pacini, Laurent Vuillon, Claire Lesieur A disease has distinct genetic and molecular hallmarks such as sequence variants that are likely to produce the alternative protein structures accountable for individual responses to drugs and disease development. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Rodrigo Dorantes-Gilardi Source Type: research

Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
Phys. Chem. Chem. Phys., 2018,20,25365-25376 DOI: 10.1039/C8CP05027A, PaperJoanna Grabowska, Anna Kuffel, Jan Zielkiewicz Using computer simulations, the early stages of the adsorption of theCfAFP molecule to the ice surface were analyzed. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Joanna Grabowska Source Type: research

Correction: Convective heat transfer in a measurement cell for scanning electrochemical microscopy
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Javor K. Novev, Richard G. Compton The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Javor K. Novev Source Type: research

Non-touching plasma –liquid interaction – where is aqueous nitric oxide generated?
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Helena Jablonowski, Ansgar Schmidt-Bleker, Klaus-Dieter Weltmann, Thomas von Woedtke, Kristian Wende The ˙NO-adduct concentration is determined for different curtain gases after 30 s plasma treatment as a function of the feed gas admixture. By comparison with Ar + ˙NO-gas treatment, the origin was proven to lie in the liquid and a solvation process could play only a minor role. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Helena Jablonowski Source Type: research

Mixed-dimensional 2D/3D heterojunctions between MoS2 and Si(100)
Phys. Chem. Chem. Phys., 2018,20,25240-25245 DOI: 10.1039/C8CP05201H, PaperHyunsoo Choi, Kyung-Ah Min, Janghwan Cha, Suklyun Hong For utilization of two-dimensional (2D) materials as electronic devices, their mixed-dimensional heterostructures with three-dimensional (3D) materials are receiving much attention. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Hyunsoo Choi Source Type: research

Chemically driven surface effects in polar intermetallic topological insulators A3Bi
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04016H, PaperI. P. Rusinov, P. Golub, I. Yu. Sklyadneva, A. Isaeva, T. V. Menshchikova, P. M. Echenique, E. V. Chulkov Surface electronic spectra, surface and bulk properties as well as the underlying chemical bonding characteristics in topological insulators with complex bonding patterns are considered for the example of cubic, polar intermetallics KNa2Bi, K3Bi and Rb3Bi (with the general formula A3Bi, A – alkali metal). To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: I. P. Rusinov Source Type: research

A unique metallic phase of H3S at high-pressure: sulfur in three different local environments
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04410D, PaperAshok K. Verma, P. Modak Structural behaviour of compressed H3S. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Ashok K. Verma Source Type: research

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.J. Vekeman, I. G. Cuesta, N. Faginas-Lago, J. Wilson, J. S ánchez-Marín, A. Sánchez de Merás Different force fields for the graphene –CH4 system are proposed including pseudo-atom and full atomistic models. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: J. Vekeman Source Type: research

Quantifying the influence of the ion cloud on SAXS profiles of charged proteins
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03080D, PaperMilo š T. Ivanović, Linda K. Bruetzel, Roman Shevchuk, Jan Lipfert, Jochen S. Hub MD simulations and Poisson –Boltzmann calculations predict ion cloud effects on SAXS experiments. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 10, 2018 Category: Chemistry Authors: Milo š T. Ivanović Source Type: research

The Tropospheric Oxidation of Methyl hydrotrioxide (CH3OOOH) by Hydroxyl Radical
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04486D, PaperJosep M. Anglada, Albert Sole We have employed high level theoretical methods to investigate the oxidation of Methyl hydrotrioxide by hydroxyl radical, which is of interest for atmospheric purposes. The reaction can proceed either 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 - October 10, 2018 Category: Chemistry Authors: Josep M. Anglada Source Type: research