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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.
Impact Factor 4.493 48 Issues per Year Indexed in Medline and Web of Science
 
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Arnab Bose, Atanu K Metya and Jayant K Singh
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03778F, Paper
Electric field induced phase transition of confined water has an important role in cryopreservation and electrocrystallization. In this study, the structural and the dynamical properties of nano-confined water, in nano-slit...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03494A, Paper
Hydrogen (H)-bonding interactions of uric acid (UA) with water have been investigated via IR‒UV double resonance measurements in the mid-IR region. Comparison of the present results with those obtained previously...
 
Jingchao Zhang, Yang Hong, Zhen Tong, Zhihuai Xiao, Hua Bao and Yanan Yue
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03323C, Communication
In this work, the interfacial thermal transport across silicene and various substrates, i.e., crystalline silicon (c-Si), amorphous silicon (a-Si), crystalline silica (c-SiO2) and amorphous silica (a-SiO2) are explored by classical...
 
Joao Robalo, Joao Prates-Ramalho, Daniel Huster and Luis Loura
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03097H, Paper
Following a recent experimental investigation of the effect of the length of the alkyl side chain in a series of cholesterol analogues (Angew. Chem. Int. Ed. 2013, 52, 12848-12851), we...
 
xuezheng cao, Zhiguang Duan, Wei Cui, Junshu Wang, Yongsong Liu and Chen-Xu Wu
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP01924A, Communication
A flatterned polymer chains decorated crystal of nanoparticles (NPs) is observed for polymer-NP mixtures confined between two parallel substrates. In order to minimize the entropy lost, polymer chains instead of...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03834K, Paper
The charge state of Ag and Au atoms and clusters (Ag4 and Au4, Ag5 and Au5) adsorbed on defective TiO2 anatase (101) and tetragonal ZrO2 (101) has been systematically investigated...
 
HuanHuan Li, LinLin Zhang, ChaoYing Fan, Kang Wang, Xing-Long Wu, haizhu sun and Jingping Zhang
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03505H, Paper
A novel kind of plum-pudding like mesoporous SiO2 nanospheres (MSNs) and flake graphite (FG) nanocomposite (pp-MSNs/FG) was designed and fabricated via a facile and cost-effective hydrothermal method. Transmission electron microscopy...
 
Antonio Bauza and Antonio Frontera
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03272E, Paper
In this manuscript we combine high level DFT calculations (RI-MP2/aug-cc-pVTZ) and the analysis of several crystal structures to demonstrate the existence of π-hole aerogen bonding interactions in Xe(IV) compounds. The...
 
Diana Tranca, Anna Wojtaszek-Gurdak , Maria Ziolek and Frederik Tielens
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03450G, Paper
The geometry, energetic, and spectroscopic properties of molecular structures of silica-supported niobium oxide catalysts are studied using periodic density functional calculations (DFT) and compared with experimental data. The calculations are...
 
Wenkai Zhang, Yingqiu Liu, Xianrui Meng, Tao Ding, Yuanqing Xu, Hao Xu, Yanrong Ren, Baoying Liu, Jiajia Huang, Jinghe Yang and Xiaomin Fang
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03434E, Paper
In this work, few layers graphene quantum dots (GQDs) with size of 3–5 nm are purposely treated with highly concentrated aqueous NaBH4 solutions to obtain the reduced graphene quantum dots...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02630J, Paper
Classical molecular dynamics (MD) simulations have been employed to study the interaction of the saccharides glucuronic acid (GlcA) and N-acetylgalactosamine (GalNAc) with the (0001) and (01-10) surfaces of the mineral...
 
Giribabu Lingamallu, Jaipal Kandhadi, Venkatesh Yeduru and Prakriti Ranjan Bangal
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02565F, Paper
Two different Donor-Acceptor systems based on Corrole-Ferrocene and Corrole-Anthraquinone having 'Olefin Bridge' at the β-pyrrole position have been designed and synthesized. Both the dyads Corrole-Ferrocene (Cor-Fc) and Corrole-Anthraquinone (Cor-AQ) are...
 
Zhonglong Zhao, Kuo Bao, Fubo Tian, Defang Duan, Bingbing Liu and Tian Cui
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02381E, Paper
Niobium – nitrogen compounds, which are potential candidates for superhard multifunctional materials, may possess multiple stoichiometries and structures under pressure. Based on ab-initio evolutionary structural searches, we predict three ground...
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP01834J, Paper
Wavelength resolved specific optical rotations in homochiral monomer–dimer equilibria.
 
Mounesha N. Garaga, Ming-Feng Hsieh, Zalfa Nour, Michael Deschamps, Dominique Massiot, Bradley F. Chmelka and Sylvian Cadars
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP03448E, Paper
B heteroatoms incorporated in subtly different layered silicates lead to strikingly distinct extents and types of local order and disorder.
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02834E, Paper
Theoretical ORR volcano of LaBO3 perovskite (001) surfaces at stable adsorbate coverage.
 
Alexander Weiss, Nele Reimer, Norbert Stock, Michael Tiemann and Thorsten Wagner
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP01988E, Paper
Variation of the surface polarity of metal–organic frameworks caused by functional groups influences complex impedance: polar groups cause variations in water uptake, leading to measurable shifts in impedance signal.
 
Jiajia Wang, Aibin Ma, Zhaosheng Li, Jinghua Jiang, Jianyong Feng and zhigang zou
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03290C, Paper
Surface defects and impurities play important roles in the photocatalytic performance of semiconductors. In this study, the DFT calculations are performed to investigate effects of oxygen impurity and nitrogen vacancy...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03073K, Paper
The dependence of the photoinduced bending behavior of diarylethene crystals on the ultraviolet light irradiation wavelength was investigated. When irradiated with 365 nm light, a crystal of 1,2-bis(5-methyl-2-phenyl-4-thiazolyl)perfluorocyclopentene (1a) bends...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02301G, Paper
Chemical vapour deposition on Cu substrate is becoming a very important approach to obtain high quality graphene samples. Previous studies of graphene growth on Cu mainly focus on surface processes....
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02246K, Paper
Mechanism of Li diffusion at the (101 @#x0304;4) surface and in bulk of LiCoO2 is studied using density functional theory calculations. We find that there is almost no barrier for...
 
Constantin Alexander Walenta, Sebastian L Kollmannsberger, Josef Kiermaier, Andreas Winbauer, Martin Tschurl and Ulrich Heiz
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03550C, Paper
In this work we present a stoichiometric reaction mechanism for the photocatalytic ethanol oxidation on TiO2(110). The reaction products are analyzed either under reaction conditions or after irradiation at lower...
 
Silas Wolff-Goodrich, Feng Lin, Isaac Markus, Dennis Nordlund, Huolin L. Xin, Mark Asta and Marca Doeff
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03228H, Communication
The present study aims to provide insights into the behavior of LiNi0.4Mn0.4Co0.2O2 (NMC442) and LiNi0.4Mn0.4Co0.18Ti0.02O2 (NMC442-Ti02) cathode materials under galvanostatic cycling to high potentials, in the context of previous work...
 
Bo Meng, Wen-Zhi Xiao, Ling-Ling Wang, Li Yue, Song Zhang and Hong-yun Zhang
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03794H, Paper
We have investigated the structures, electronic structure and magnetic properties of the triazine-based g-C3N4 monolayer doped with B, Al, and Cu atoms based on density functional theory using ab initio...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02453F, Paper
Fossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of research fields. Polymer solar cells (PSCs) hold the promise for their potential to be...
 

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