Log in to search using one of your social media accounts:

 

Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP00352A, PaperJun Ma, Jean-Louis Marignier, Pascal Pernot, Chantal Houee-Levin, Anil Kumar, Michael D. Sevilla, Amitava Adhikary, Mehran Mostafavi In irradiated DNA, by the base-to-base and backbone-to-base hole transfer processes, the hole (i.e., the unpaired spin) localizes on the most electropositive base, guanine. 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 - May 22, 2018 Category: Chemistry Authors: Jun Ma Source Type: research

Confinement boosts CO oxidation on an Ni atom embedded inside boron nitride nanotubes
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP01957F, PaperYadong Zhang, Yuzhen Liu, Zhaoshun Meng, Cai Ning, Chuanyun Xiao, Kaiming Deng, Purusottam Jena, Ruifeng Lu Because of the confinement effect, Ni embedded on the interior surface of BNNT exhibits a much higher catalytic activity for CO oxidation by comparing with that embedded in h-BN or on the outside surface of BNNT. 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 - May 22, 2018 Category: Chemistry Authors: Yadong Zhang Source Type: research

Cocrystals of a 1,2,4-thiadiazole-based potent neuroprotector with gallic acid: solubility, thermodynamic stability relationships and formation pathways
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02532K, PaperArtem O. Surov, Andrei V. Churakov, Alexey N. Proshin, Xia-Lin Dai, Tongbu Lu, German L. Perlovich The thermodynamic stability relationships and the formation pathways of the cocrystals of 1,2,4-thiadiazole-based neuroprotector with gallic acid were investigated. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 22, 2018 Category: Chemistry Authors: Artem O. Surov Source Type: research

Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP01541D, PaperIuliia V. Voroshylova, Elisabete S. C. Ferreira, Michal Malcek, Renata Costa, Carlos M. Pereira, M. Natalia D. S. Cordeiro Big anions enhance the non-polar network in IL mixtures, while smaller ones win the competition for the imidazolium cation. 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 - May 22, 2018 Category: Chemistry Authors: Iuliia V. Voroshylova Source Type: research

Doped Boron Nitride Surfaces: Potential Metal Free Bifunctional Catalysts for Non-aqueous Li-O2 Battery
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02663G, PaperChandra Chowdhury, Ayan Datta The development of novel cathode catalyst is of great importance to the practical applications of lithium oxygen (Li-O2) batteries. In this paper, we have evaluated the catalytic mechanism and activity... 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 - May 22, 2018 Category: Chemistry Authors: Chandra Chowdhury Source Type: research

Dynamic Tailoring Electromagnetic Behaviors of the Graphene Plasmonic Oligomers by the Local Chemical Potential
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01281D, PaperJunBo Ren, Guangqing Wang, Weibin Qiu, Pingping Qiu, Zeyu Wang, Zhili Lin, Jia-Xian Wang, Qiang Kan, Jiao-Qing Pan In the mid-infrared and terahertz (THz) regime, graphene supports tunable surface plasmon resonance (SPR) by control of its chemical potential, which promotes light-matter interaction at the selected wavelength and shows... 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 - May 22, 2018 Category: Chemistry Authors: JunBo Ren Source Type: research

Density functional study of phase stabilities and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02497A, PaperTakafumi Ogawa, Noriko Otani, Taishi Yokoi, Craig Andrew James Fisher, Akihide Kuwabara, Hiroki Moriwake, Masato Yoshiya, Satoshi Kitaoka, Masasuke Takata Phase stabilities and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations. Calculated energies of polymorphs of each compound show that 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 - May 22, 2018 Category: Chemistry Authors: Takafumi Ogawa Source Type: research

Dynamic Monte Carlo algorithm for out-of-equilibrium processes in colloidal dispersions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02415D, PaperDaniel Corbett, Alejandro Cuetos, Matthew Dennison, Alessandro Patti Colloids have a striking relevance in a wide spectrum of industrial formulations, spanning from personal care products to protective paints. Their behaviour can be easily influenced by extremely weak forces,... 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 - May 22, 2018 Category: Chemistry Authors: Daniel Corbett Source Type: research

High-pressure-assisted X-ray-induced damage as a new route for chemical and structural synthesis
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02119H, PaperEgor Evlyukhin, Eunja Kim, David Goldberger, Petrika Cifligu, Sarah Schyck, Philippe F Weck, Michael Pravica X-ray induced damage has been known for decades and has largely been viewed as a tremendous nuisance. We, on the other hand, harness the highly ionizing and penetrating properties 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 - May 22, 2018 Category: Chemistry Authors: Egor Evlyukhin Source Type: research

Crystallographic and Spectroscopic Evidence for Intrinsic Distortion in the Disordered Crystal [small beta]-NaGdF4
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02041H, PaperJianning Jin, Hua Yu, Liying Guo, Jinjin Liu, Bing Wu, Yuao Guo, Yuting Fu, Lijuan Zhao [small beta]-NaREF4 (RE: rare earth metals) is a peculiar crystal due to its intriguing disordered structure. This crystal is usually considered to have an average structure with a space group 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 - May 22, 2018 Category: Chemistry Authors: Jianning Jin Source Type: research

The catalytic activity and mechanism of oxygen reduction reaction on P-doped MoS2
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01294F, PaperXiaoming Zhang, Shaodong Shi, Tianwei Gu, Leyi Li, Shansheng Yu With the approaching commercialization of proton exchange membrane fuel cell technology, developing active, inexpensive non-precious metal oxygen reduction reaction (ORR) catalyst materials to replace currently used Pt-based catalysts is a... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 22, 2018 Category: Chemistry Authors: Xiaoming Zhang Source Type: research

Dissociation channels, collisional energy transfer, and multichannel coupling effects in the thermal decomposition of CH3F
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02126K, PaperAkira Matsugi The thermal unimolecular decomposition of CH3F have been studied with the aim of elucidating the multichannel character of the reaction. Experimentally, the temporal profiles of HF were recorded following 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 - May 22, 2018 Category: Chemistry Authors: Akira Matsugi Source Type: research

Real space bond orders are energetic descriptors
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02485E, PaperAngel Martin Pendas, Evelio Francisco Orbital invariant position space techniques are used to show a theoretical link between the conventional concept of bond order and the energetics of chemical interactions. Taking profit of the parallelism... 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 - May 22, 2018 Category: Chemistry Authors: Angel Martin Pendas Source Type: research

Sub-nanometer Pore Formation in Single-Molecule-Thick Polyurea Molecular-Sieving Membrane: a Computational Study
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01580E, PaperSeongjin Park, Yves Lansac, Yun Hee Jang A polymeric network of 1-(4-tritylphenyl)urea (TPU) built by a layer-by-layer cross-linking polymerization has been proposed to be a surprisingly fine mesh equipped with single-molecule-thick pores (i.e., cyclic poly-TPU rings) which... 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 - May 22, 2018 Category: Chemistry Authors: Seongjin Park Source Type: research

Influence of Quasi-Particle Density over Polaron Mobility in Armchair Graphene Nanoribbons
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Gesiel Gomes da Silva, Wiliam F. da Cunha, Rafael Timoteo de Sousa Junior, Antonio Luciando de Almeida Fonseca, Luiz Antonio Ribeiro Junior, Geraldo Magela e Silva An important aspect concerning the performance of Armchair Graphene Nanoribbons (AGNRs) as materials for conceiving electronic devices is related to the mobility of charge carriers in those systems. When several... 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 - May 22, 2018 Category: Chemistry Authors: Gesiel Gomes da Silva Source Type: research

Towards a full quantitative description of single-molecule reaction kinetics in biological cells
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02043D, PaperDenis Grebenkov, Ralf Metzler, Gleb Oshanin The first-passage time (FPT), i.e., the moment when a stochastic process reaches a given threshold value for the first time, is a fundamental mathematical concept with immediate applications. In particular,... 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 - May 22, 2018 Category: Chemistry Authors: Denis Grebenkov Source Type: research

Interplay between magnetic anisotropies in CoAu and Co films and antidot arrays: effects on the spin configuration and hysteretic behavior.
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02323A, PaperFederico Spizzo, Lucia Del Bianco, Marco Coisson, Federico Chinni, Valentina Mattarello, chiara maurizio, Giovanni Mattei We studied i) a set of three Co:Au continuous films, grown by sputtering co-deposition (~ 80 nm thick) and concentration ratio 2:1, 1:1 and 1:0 (i.e., a pure Co film... 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 - May 22, 2018 Category: Chemistry Authors: Federico Spizzo Source Type: research

Solute clustering in undersaturated solutions - systematic dependence on time, temperature and concentration
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Michael Svard, Renuka Devi Krishnaraj, Dikshitkumar Khamar, Donal Mealey, Dominic Cheuk, Jacek Zeglinski, Ake Rasmuson Molecular clustering and solvent-solute interactions in isopropanol solutions of fenoxycarb have been thoroughly and systematically investigated by dynamic light scattering, small-angle X-ray scattering, and nanoparticle tracking, supported by infrared 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 - May 22, 2018 Category: Chemistry Authors: Michael Svard Source Type: research

Tuneable fluorescence enhancement of nanostructured ZnO arrays with controlled morphology
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP01493K, PaperTiesheng Wang, Anthony Centeno, Daniel Darvill, Jing S. Pang, Mary P. Ryan, Fang Xie We investigate a tuneable fluorescence enhancement effect for fluorescence-based biosensing with ZnO-aligned nanorod forests and nanoflower arrays with controlled morphology. 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 - May 21, 2018 Category: Chemistry Authors: Tiesheng Wang Source Type: research

Plasmonically enhanced electromotive force of narrow bandgap PbS QD-based photovoltaics
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP00767E, PaperXiaowei Li, Paul D. McNaughter, Paul O'Brien, Hiro Minamimoto, Kei Murakoshi Promoted photocurrent generation results in an improved electromotive force by combining MEG-effective PbS QDs with LSPR-active Au nanoparticles. 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 - May 21, 2018 Category: Chemistry Authors: Xiaowei Li Source Type: research

Tl2S: a metal-shrouded two-dimensional semiconductor
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP02303D, PaperShiying Shen, Yan Liang, Yandong Ma, Baibiao Huang, Wei Wei, Ying Dai Tl2S single-layers are metal-shrouded two-dimensional semiconductors exhibiting a range of exotic 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 - May 21, 2018 Category: Chemistry Authors: Shiying Shen Source Type: research

Correction: Insights into the enhanced Ce[triple bond, length as m-dash]N triple bond in the HCe[triple bond, length as m-dash]N molecule
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Zhen Pu, Wenjie Yu, Soumendra K. Roy, Chaoyang Li, Bingyun Ao, Tianwei Liu, Maobing Shuai, Xuefeng Wang 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 - May 21, 2018 Category: Chemistry Authors: Zhen Pu Source Type: research

Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP08125A, PaperTomomi Shimazaki, Motomichi Tashiro, Takahito Nakajima A bulk-heterojunction structure is often employed to develop high-performance organic photocells, in which the donor and acceptor regions are complexly intertwined. 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 - May 21, 2018 Category: Chemistry Authors: Tomomi Shimazaki Source Type: research

A photoelectron imaging and quantum chemistry study of the deprotonated indole anion
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Michael A Parkes, Jonathan Crellin, Alice Henley, Helen Fielding Indole is an important molecular motif in many biological molecules and exists in its deprotonated anionic form in the cyan fluorescent protein, an analogue of green fluorescent protein. However, 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 - May 21, 2018 Category: Chemistry Authors: Michael A Parkes Source Type: research

Titanium(IV) oxide having a copper co-catalyst: A new type of semihydrogenation photocatalyst working efficiently at an elevated temperature under hydrogen-free and poison-free conditions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02316F, CommunicationHiroshi Kominami, Misaki Shiba, Akimi Hashimoto, Shota Imai, Kousuke Nakanishi, Atsuhiro Tanaka, Keiji Hashimoto, Kazuya Imamura A copper-loaded titanium(IV) oxide photocatalyst exhibited perfect selectivity in hydrogenation of alkynes to alkenes in an alcohol solution at 298 K under hydrogen-free and poison-free conditions. A slight elevation 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 - May 21, 2018 Category: Chemistry Authors: Hiroshi Kominami Source Type: research

Uniaxial magnetic anisotropy energy of bimetallic Co-Ni clusters from a first-principles perspective
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01372A, PaperJose Mejia-Lopez, Ana Mejia-Lopez, Johan Mazo Zuluaga Along with the growing precision on the control of matter at increasingly smaller size scales, a field of research, based onto magnetic materials of technical interest, such as bimetallic clusters,... 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 - May 21, 2018 Category: Chemistry Authors: Jose Mejia-Lopez Source Type: research

Engineering Electrical Transport in a-MgAgSb to Realize High Performances near Room Temperature
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02186D, PaperJingdan Lei, De Zhang, Weibao Guan, zhenxiang cheng, Chao Wang, Yuanxu Wang a-MgAgSb show promise as potential new low-temperature thermoelectric materials (TE) and has been widely researched recently. We explored the effects of sintering conditions on the properties of MgAgSb-based thermoelectric material... 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 - May 21, 2018 Category: Chemistry Authors: Jingdan Lei Source Type: research

Bioinspired synthesis of SiO2/pDA-based nanocomposite imprinted membranes with sol-gel imprinted layers for selective adsorption and separation applications
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02068J, PaperYilin Wu, Jian Lu, Xinyu Lin, Jia Gao, Li Chen, Peng Lv, Xinlin Liu, Minjia Meng, Chunxiang Li, Yongsheng Yan Inspired by the biomimetic membrane modification technique of polydopamine (pDA), the SiO2/pDA-based nanocomposite imprinted membranes (SpIMs) with high selectivity and stability have been successfully synthesized. Herein, tetracycline (TC) was used... 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 - May 21, 2018 Category: Chemistry Authors: Yilin Wu Source Type: research

Most Favorable Cumulenic Structures in Iron-Capped Linear Carbon Chains are Short Singlet Odd-Carbon Dications: A Theoretical View
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP08673C, PaperLiang Pu, Zhong Zhang, R. Bruce King, Wesley D. Allen Iron-capped, linear-carbon-chain dications have been investigated at the M06L/DZP level of quantum chemistry in order to determine their structural and electronic properties, focusing on differences between chains containing odd 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 - May 21, 2018 Category: Chemistry Authors: Liang Pu Source Type: research

Design tri-branched multiple-site SO2 capture materials
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01285G, PaperChenchen Li, Dongmei Lu, chao wu SO2 capture materials usually have multiple reactive sites located within a limited space, thus absorptions (or adsorptions) of disparate strengths and low effective capacity per sorption-desorption cycle become the natural... 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 - May 21, 2018 Category: Chemistry Authors: Chenchen Li Source Type: research

Surface premelting/recrystallization governing collapse of open-cell nanoporous Cu via thermal annealing
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02287A, PaperLiang Wang, Xingming Zhang, Lei Deng, Jianfeng Tang, Shifang Xiao, Huiqiu Deng, Wangyu Hu We systematically investigate the collapse of a set of open-cell nanoporous Cu (np-Cu) with the same porosity and shape but different specific surface area, during thermal annealing, via performing large-scale... 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 - May 21, 2018 Category: Chemistry Authors: Liang Wang Source Type: research

Lysine-based amino-functionalized lipids for gene transfection: the influence of chain composition on 3D phase behaviour and transfection performance
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Stephanie Tassler, Dorota Pawlowska, Christopher Janich, Julia Giselbrecht, Simon Drescher, Andreas Langner, Christian Wolk, Gerald Brezesinki Based on previous work, the influence of the chain composition on the physical-chemical properties of five new transfection lipids (TH10, TT10, OH10, OT10, OO10) containing the same lysine-based head group... 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 - May 21, 2018 Category: Chemistry Authors: Stephanie Tassler Source Type: research

Water Desalination using Graphene Nanopores: Influence of Water Models used in Simulations
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP00919H, PaperVishnu Prasad Kurupath, Sridhar Kumar Kannam, Remco Hartkamp, Sarith Plasseril Sathian Molecular dynamics simulations are widely employed to analyze the water and ion permeation through nanoporous membranes for reverse osmosis applications. In such simulations, water models play an important role 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 - May 21, 2018 Category: Chemistry Authors: Vishnu Prasad Kurupath Source Type: research

Intrinsic charge-mobility in benzothieno[3,2-b][1]benzothiophene (BTBT) organic semiconductors is enhanced with long alkyl side-chains
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01640B, PaperMustafa Alkan, Ilhan Yavuz ABSTRACT: Recent measurements show that organic materials with a benzothieno-benzothiophene (BTBT) core exhibit unprecedented charge-carrier mobilities but dramatically influenced by the size of the side-chains. Using a multitude of computational... 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 - May 19, 2018 Category: Chemistry Authors: Mustafa Alkan Source Type: research

Shape Transition of Water-in-CO2 Reverse Micelles: Controlled by Surfactant Midpiece
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01844H, PaperMuhan Wang, Junfeng Wang, Timing Fang, Youguo Yan, Zhiyuan Wang, Jun Zhang Designing CO2-philic surfactant to self-assemble wormlike reverse micelles (RMs) is an effective approach to enhance the viscosity of supercritical CO2 (scCO2), but it remains challenging. Modifying the middle piece (midpiece)... 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 - May 19, 2018 Category: Chemistry Authors: Muhan Wang Source Type: research

Physical model for temperature-dependent dielectric properties of anisotropic nematic liquid crystals
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01577E, PaperAmid Ranjkesh, Mohammad Moghadam, Jun-Chan Choi, Byeonggon Kim, JeongHoon Ko, Mohammad Sadegh Zakerhamidi, Hak-Rin Kim We derived a new analytic physical model for describing the temperature-dependent dielectric permittivity ofεe(T) andεo(T) in anisotropic mesophase molecules of nematic liquid crystals (NLCs). These temperature-dependent dielectric 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 - May 19, 2018 Category: Chemistry Authors: Amid Ranjkesh Source Type: research

Competition between Salt Bridge and Non-Zwitterionic Structures in Deprotonated Amino Acid Dimers
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01458B, PaperSven Heiles, Giel Berden, Jos Oomens, Evan R Williams Structures of deprotonated Cys, Asp, Glu, Phe, Pro, His homo dimers as well as [2Cys-3H]-, [Asp+Glu-H]- and [2Glu-2H+Na]- are investigated with infrared multiple-photon dissociation (IRMPD) spectroscopy between 650 and 1850... 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 - May 19, 2018 Category: Chemistry Authors: Sven Heiles Source Type: research

Probing the structural, electronic and magnetic properties of AgnSc (n=1-16) clusters
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02605J, PaperRan Xiong, Dong Die, Yong-Gen Xu, Ben-Xia Zheng, Yao-Chun Fu The structural, electronic and magnetic properties of AgnSc (n=1-16) clusters have been studied on the basis of density functional theory and CALYPSO structure prediction method. The optimized geometry exhibits that... 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 - May 19, 2018 Category: Chemistry Authors: Ran Xiong Source Type: research

Effects of oxygen chemical potential on the anisotropy of the adsorption properties of Zr surfaces
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP00995C, PaperHai-Hui Zhang, Yao-Ping Xie, Mei-Yi Yao, Jing-Xiang Xu, Jin-Long Zhang, Li-Juan Hu The anisotropy of metal oxidation is a fundamental issue, and the oxidation of Zr surfaces also attracts much attention due to the application of Zr alloys as cladding materials for nuclear fuels in nuclear power plants. 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 - May 18, 2018 Category: Chemistry Authors: Hai-Hui Zhang Source Type: research

Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C7CP08411K, PaperAlexander V. Vorontsov, Evgeny V. Tretyakov Graphene quantum dots (GQDs) are important for a variety of applications and designs, and the shapes of GQDs rely on the energy of their boundaries. 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 - May 18, 2018 Category: Chemistry Authors: Alexander V. Vorontsov Source Type: research

Effect of halogen dopants on the properties of Li2O2: is chloride special?
Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP01211C, PaperHenry A. Cortes, Veronica L. Vildosola, Maria Andrea Barral, Horacio R. Corti DFT calculations reveal that halogens do not form metallic states or extra polarons that would increase bulk conductivity, and do not behave like donor dopants. 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 - May 18, 2018 Category: Chemistry Authors: Henry A. Cortes Source Type: research

A universal approach for calculating Judd-Ofelt parameters of RE3+ in powdered phosphors and its application for [small beta]-NaYF4:Er3+/Yb3+ phosphor derived from auto-combustion assisted fluoridation
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02317D, PaperYanqiu Zhang, Baojiu Chen, Sai Xu, Xiangping Li, Jinsu Zhang, Jiashi sun, Xiangqing Zhang, Hai-ping Xia, Ruinian Hua It is difficult to calculate the Judd-Ofelt (J-O) parameters for trivalent rare earth (RE) doped powders due to the unavailable absorption spectrum which is necessarily used in the conventional J-O... 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 - May 18, 2018 Category: Chemistry Authors: Yanqiu Zhang Source Type: research

Role of surface hydroxylation on adhesion at zinc/silica interfaces.
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02139B, PaperHa-Linh Thi Le, Jacek Goniakowski, Claudine Noguera, Alexey Koltsov, Jean-Michel Mataigne The weak interaction between zinc and silica is responsible for a poor performance of anti-corrosive galvanic zinc coatings on modern advanced high strength steels which are fundamental in the automotive... 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 - May 18, 2018 Category: Chemistry Authors: Ha-Linh Thi Le Source Type: research

Oxide - organic heterostructures: a case study of charge displacement absence at a SnO2 - copper phthalocyanine buried interface
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Maciej Krzywiecki, Lucyna Anna Grzadziel, Paulina Powroznik, Monika Kwoka, Julian Rechmann, Andreas Erbe Reduced tin dioxide / copper phthalocyanine (SnOx/CuPc) heterojunctions recently gained much attention in hybrid electronics due to their defect structure, allowing to tune the electronic properties at the interface towards... 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 - May 18, 2018 Category: Chemistry Authors: Maciej Krzywiecki Source Type: research

A DFT Assessment of Some Physical Properties of Iodine-Centered Halogen Bonding and Other Non-Covalent Interactions in Some Experimentally Reported Crystal Geometries
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01085D, PaperArpita Varadwaj, Pradeep Risikrishna Varadwaj, Helder Marques, Koichi Yamashita A set of six binary complexes that feature iodine-centered halogen bonding, extracted from structures deposited in the Cambridge Structure Database, has been examined computationally using density functional theory calculations 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 - May 18, 2018 Category: Chemistry Authors: Arpita Varadwaj Source Type: research

The blocking effect of surface dislocations on oxygen tracer diffusion in SrTiO3
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02191K, PaperHenning Schraknepper, Thomas E Weirich, Roger A De Souza The existence of a polishing-induced damaged zone at the surface of standard, nominally undoped, single-crystal SrTiO3 is exploited in diffusion studies in order to investigate the interaction between oxygen vacancies... 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 - May 18, 2018 Category: Chemistry Authors: Henning Schraknepper Source Type: research

Modified MXene ´╝ÜPromising electrode materials for constructing Ohmic contact with MoS2 for electronic device application
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02300J, PaperPei Zhao, Ying Dai, Hao Jin, Xingshuai Lv, Baibiao Huang, Yandong Ma, Dai Ying It is significant for MoS2-based electronic devices to search for suitable electrode materials forming Ohmic contact with MoS2. For this purpose, we investigate the possibility of pristine and modified MXene... 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 - May 18, 2018 Category: Chemistry Authors: Pei Zhao Source Type: research

Tuning Electronic and Magnetic Properties of Mn-mullite Oxide Sub-nanoclusters via MnOn Polyhedron Units
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01910J, PaperHui Li, Kyeongjae Cho, Shunfang Li, Weichao Wang Ternary oxide nano-clusters in regards to unary metallic and binary ones potentially exhibit more exotic properties due to their higher stoichiometric flexibility in addition to cluster size variations. Here, combining... 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 - May 18, 2018 Category: Chemistry Authors: Hui Li Source Type: research

Deciphering the Chemoselectivity of Nickel-dependent Quercetin 2,4-Dioxygenase
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02683A, PaperWen-Juan Wang, Wen-Jie Wei, Rong-Zhen Liao The reaction mechanism and chemoselectivity of the nickel-dependent quercetin 2,4-dioxygenase (2,4-QueD) have been investigated using the QM/MM approach. The protonation state of the Glu74 residue, a first-shell ligand of Ni,... 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 - May 18, 2018 Category: Chemistry Authors: Wen-Juan Wang Source Type: research

Dehydrocoupling of dimethylamine borane by titanocene: Elucidation of ten years of inconsistency between theoretical and experimental descriptions
Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP01970C, PaperJingwen Zhu, Emilie-Laure Zins, Mohammad Esmail Alikhani More than ten years ago, Manners and coworkers published the first experimental study on the efficiency of titanocene to catalyze the dehydrocoupling of dimethylamine borane (DMAB, JACS 2006, 128, 9582).... 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 - May 18, 2018 Category: Chemistry Authors: Jingwen Zhu Source Type: research