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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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Sebastian Kohsakowski, Bilal Gökce, Rie Tanabe, Philipp Wagener, Anton Plech, Yoshiro Ito and Stephan Barcikowski
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01232A, Paper
Laser-induced cavitation has mostly been studied in bulk liquid or at a two-dimensional wall, although target shapes for the particle synthesis may strongly affect bubble dynamics and interfere with particle...
 
Sonia Marggi Poullain, David V Chicharro, Alexandre Zanchet, Marta G Gonzalez, Luis Rubio-Lago, Maria L Senent, Alberto García-Vela and Luis Banares
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01558A, Paper
The photodissociation dynamics of the methyl radical from the 3s and 3pz Rydberg states have been studied using velocity map and slice ion imaging in combination with pump-probe nanosecond laser...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP02355J, Paper
In order to understand how cation affects the structural changes and enzyme activity of Lipase B from Candida antarctica, we performed all-atom molecular dynamics simulations of CALB in four types...
 
Sanchita Dey, John Mardinly, Yongqiang Wang, James Valdez, Terry Holesinger, Jeffrey Ditto, John Drazin, Blas Uberuaga and Ricardo HR Castro
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01763K, Paper
Grain boundaries are effective sinks for radiation-induced defects, ultimately impacting the radiation tolerance of nanocrystalline materials (dense materials with nanosized grains) against net defect accumulation. However, irradiation-induced grain growth leads...
 
Alessandra Serva, Valentina Migliorati, Andrea Lapi, Giuliana Aquilanti, Alessandro Arcovito and Paola D'Angelo
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01557C, Paper
The structural behavior of geminal dicationic ionic liquids 1,n-bis[3-methylimidazolium-1-yl] alkane bromide ([Cn(mim)2]Br2)/water mixtures has been studied using extended X-ray absorption fine structure (EXAFS) spectroscopy in combination with Molecular Dynamics (MD)...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP02000C, Paper
Graphene nanoribbons with well defined edges have been shown to possess high conductivities and behave like a quantum wire. Methods from synthetic organic chemistry have successfully been applied to produce...
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02395A, Paper
The forces generated by stiff-stilbene during photoswitching are too low to cause bond rupture, which is instead initiated by heating.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01975G, Paper
The FF couplings in fluorobenzenes are separated into their σ and π components and this provides a novel method of determining the conformation of the C-1 substituent in 2,6-difluorobenzenes.
 
Szymon Godlewski, Hiroyo Kawai, Mads Engelund, Marek Kolmer, Rafal Zuzak, Aran Garcia-Lekue, Gerard Novell-Leruth, Antonio M. Echavarren, Daniel Sánchez-Portal, Christian Joachim and Mark Saeys
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP02346K, Paper
Construction of single-molecule electronic devices requires controlled manipulation of organic molecules and their properties. This could be achieved by tuning the interaction between the molecule and individual atoms by local...
 
Amar Deep Pathak, Silvia Nedea, Adri C. T. van Duin, Herbert Zondag, Camilo Rindt and David Smeulders
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02762H, Paper
We present the development of the ReaxFF of MgCl2 hydrates and its application for seasonal heat storage. This study, indicate the validity of the ReaxFF approach for studying MgCl2 hydrates and provide important atomistic-scale insight of reaction kinetics and H2O transport.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01565D, Communication
Thermodynamics, structure and dynamics of a water-like model in 2 and 3 dimensions.
 
Thomas M. Tolhurst, Brett Leedahl, Justin L. Andrews, Peter M. Marley, Sarbajit Banerjee and Alexander Moewes
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02096H, Paper
An elucidation of structure–property relationships in V2O5 polymorphs using synchrotron X-ray spectroscopy and density functional theory calculations.
 
R. Oliveira, S. Groni, C. Fave, M. Branca, F. Mavré, D. Lorcy, M. Fourmigué and B. Schöllhorn
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02219G, Paper
Electrochemistry: a powerful tool for probing and controlling halogen bonding in solution.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02007K, Paper
The effect of Al2O3/LiF dual coatings on the electrochemical performance of over-lithiated layered oxide (OLO) has been investigated.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02600A, Paper
We demonstrate that the working principle of hybrid solar cells based on water-soluble polymers and nanocrystals follows a p–n junction instead of a type-II heterojunction. An improved PCE of 5.41% is obtained by optimizing these cells.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02819E, Paper
Modern ab initio valence bond theory investigation of protic ionic liquids reveals that charge shift bonding is a typical characteristic of ionic liquid cation–anion interaction.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02261H, Paper
We assess a series of atom–atom force fields for lattice energy and free energy modelling of molecular organic crystals.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01984F, Paper
A simple, cost-effective solution mediated oxidation strategy requiring no compositing additive has been used to engineer hierarchically formed carbon-free porous MnO spheres, validated as high capacity and high rate lithium-ion battery anode.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00132G, Perspective
Due to thermodynamic coupling overshoots in the loading of the more mobile species are observed during transient uptake.
 
Ashi Ikram, Sonal Sahai, Snigdha Rai, Sahab Dass, Rohit Shrivastav and Vibha R. Satsangi
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00854B, Paper
Inclusion of PbS QDs underneath TiO2 thin film has been proven to be an effective strategy in enhancing the PEC response of TiO2 owing to higher number of photogenerated charge carriers & their efficient separation, along with long term stability.
 
Ying-Jin Wang, Xue-Rui You, Qiang Chen, Lin-Yan Feng, Kang Wang, Ting Ou, Xiao-Yun Zhao, Hua-Jin Zhai and Si-Dian Li
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02544G, Paper
An elongated B15+ cluster is fluxional at 500 K. The peripheral ring rotates freely around a diamond-shaped core, akin to a tank tread.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02362B, Paper
We explored the possibility of realizing a 2D exfoliated ionic bonding nanosheet, and investigated its electronic and magnetic properties.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01987K, Paper
Exfoliated β-Ga2O3 nano-belt field-effect transistors for air-stable high power and high temperature electronics have been demonstrated.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02325H, Paper
We propose an ab initio method that simplifies the CASSCF/RASSI–SO approach for crystal field levels and magnetic properties of lanthanide complexes.
 
Matthew E. Potter, Sivan Van Aswegen, Emma Gibson, Ian Philip Silverwood and Robert Raja
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01209D, Paper
From themed collection Neutron Scattering in Catalysis and Energy Materials
The increased demand for bulk hydrocarbons necessitates research into increasingly sustainable, energy-efficient catalytic processes. Owing to intricately designed structure-property correlations, SAPO-34 has become established as a promising material for the...
 

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