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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.
 
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Phansiri Boonnoy, Mikko Karttunen and Jirasak Wong-ekkabut
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08051K, Communication
In biological membranes, alpha-tocopherols (α-toc; vitamin E) protect polyunsaturated lipids from free radicals. Although the interactions of α-toc with non-oxidized lipid bilayers have been studied, their effects on oxidized bilayers...
 
Ana Sofia Rodrigues, Carlos Filipe F. R. A. C. Reis Alves Costa Lima, Joao A.P. Coutinho and Luis Belchior Santos
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08451F, Paper
Methylation at the C2 position of 1,3-disubstituted imidazolium-based ionic liquids (ILs) is one of the structural features that has gain attention due to its drastic impact on thermophysical and transport...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP07433B, Paper
The density functional calculations are used to investigate the hydrogen storage abilities of the Na atoms decorated BN sheet under both external biaxial strain and the vertical electric field. The...
 
Haihan Chen, Michael J. Ezell, Kristine D. Arquero, Mychel E. Varner, Matthew L. Dawson, R. Benny Gerber and Barbara J. Finlayson-Pitts
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP90021J, Correction
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP07799D, Perspective
Metal-oxide-semiconductor (MOS) based gas sensors have considered a promising candidate in gas detection during the past years. However, the sensing properties of MOS-based gas sensors also need to be further...
 
Michelle Christine Fairhurst, Michael Ezell, Carla Kidd, Pascale Lakey, Manabu Shiraiwa and Barbara J. Finlayson-Pitts
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08663B, Paper
Atmospheric particles adversely affect visibility, health, and climate, yet the kinetics and mechanisms of particle formation and growth are poorly understood. Multiphase reactions between amines and dicarboxylic acids (diacids) have...
 
Antonio Borin, Sebastian Mai, Philipp Marquetand and Leticia Gonzalez
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP07919A, Paper
The gas phase relaxation dynamics of photoexcited 5-azacytosine has been investigated by means of SHARC (surface-hopping including arbitrary couplings) molecular dynamics, based on accurate multireference electronic structure computations. Both singlet...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08181A, Paper
The feasibility of laser cooling of AlBr molecule is investigated using ab initio quantum chemistry. Potential energy curves, permanent dipole moments, and transition dipole moments for the ground state X...
 
Carel Fijen, Alejandro Montón Silva, Alejandro Hochkoeppler and Johannes Hohlbein
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP05919H, Paper
We developed a versatile DNA assay and framework for monitoring polymerization of DNA in real time and at the single-molecule level.
 
Katharine Moore Tibbetts, Xiao-Jiang Feng and Herschel Rabitz
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP06187G, Paper
The topology of experimental fitness landscapes for chemical optimization objectives is assessed through svr-based HDMR modeling.
 
Srinivasa M. Gopal, Fabian Klumpers, Christian Herrmann and Lars V. Schäfer
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07899K, Paper
ITC experiments and MD simulations reveal the mechanism behind enthalpy/entropy compensation upon trypsin-benzamidine binding at different solvation conditions.
 
Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Duperrouzel, André Severo Pereira Gomes, Örs Legeza, Paul W. Ayers and Valérie Vallet
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP05429C, Paper
Orbital correlation diagrams for plutonium oxides containing oxo- and hydroxo-ligands.
 
Brian H. Solis, Yi Cui, Xuefei Weng, Jan Seifert, Swetlana Schauermann, Joachim Sauer, Shamil Shaikhutdinov and Hans-Joachim Freund
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08504K, Paper
Room temperature adsorption of carbon dioxide (CO2) on monocrystalline CaO(001) thin films grown on a Mo(001) substrate was studied by infrared reflection–absorption spectroscopy (IRAS) and quantum chemical calculations.
 
Nikolai Smolin, Vladimir P. Voloshin, Alexey V. Anikeenko, Alfons Geiger, Roland Winter and Nikolai N. Medvedev
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07903B, Paper
We performed all-atom MD simulations of the protein SNase in aqueous solution and in the presence of two major osmolytes, trimethylamine-N-oxide (TMAO) and urea, as cosolvents at various concentrations and compositions and at different pressures and temperatures.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07405G, Paper
Organic reactions in general display large rate accelerations when performed under interfacial conditions, such as on water or at ionic liquid interfaces.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP06402G, Paper
Doping and varying pump laser parameters are the widely applied technological processes for tuning spectra to yield desirable luminescence properties and functions.
 
Xueyao Hou, Xiaocha Wang, Guifeng Chen and Wenbo Mi
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07858C, Paper
The interfacial electronic structure of Fe3O4/BaTiO3 heterostructures was investigated using first-principles calculations.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP06510D, Comment
By ensemble and single molecule experiments, we confirmed that the magnetic field unequivocally exerted a positive effect on the fluorescence of dyes in dSTORM imaging.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP05108A, Comment
Spectral fluorimetry demonstrates that common organic fluorophores such as Alexa 647 exhibit no magnetic field enhanced fluorescence in the absence/presence of a strong magnet.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP06848K, Paper
The water association band is a suitable marker of residual water behavior in bioprotective trehalose matrices.
 
Fawei Tang, Xiaoyan Song, Haibin Wang, Xuemei Liu and Zuoren Nie
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08255F, Paper
An integrated model was established to describe the thermal stability of the nanograin structure in a weak solute segregation system.
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP07116C, Paper
The current CO2 utilization market is dominated by enhanced oil recovery and urea manufacturing; yet, the scale of demand falls well short of that deemed necessary to make a significant...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08606C, Paper
The melting and the solidification temperatures of nanosystem may differ by several hundred Kelvin. In order to understand the origin of this difference, the transitions are analyzed in small metallic...
 
Thomas James McDonough, Lushuai Zhang, Susmit Singha Roy, Nicholas Matthew Kearns, Michael Arnold , Martin Zanni and Trisha L. Andrew
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP06454J, Paper
We compare the ultrafast dynamics of singlet fission and charge generation in pentacene films grown on glass and graphene. Pentacene grown on graphene is interesting because it forms large crystals...
 
Ryansu Sai, Kazuhide Ueno, Kenta Fujii, Yohei Nakano, Naho Shigaki and Hiromori Tsutsumi
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08386B, Paper
Lithium ion conducting polymer electrolytes (PEs) have been the subject of intense research for lithium metal battery applications. Here, we investigate the effects of polar side chains on Li+ coordination...
 

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34 citations
Rotational dynamics of organic cations in the CH3NH3PbI3 perovskite are revealed by elastic and quasi-elastic neutron scattering and group theoretical analysis.
DOI: 10.1039/C5CP05348J
Published: 28 Oct 2015
64 citations
Robust both-faced superhydrophobic fabrics fabricated by a one-step process could be used to separate oil from water with high efficiency.
DOI: 10.1039/C5CP00154D
Published: 28 Jan 2015
31 citations
We explore how strategies to simulate various phenomena of electronic systems have been implemented in the Octopus code, using the versatility and performance of real-space grids.
DOI: 10.1039/C5CP00351B
Published: 20 Feb 2015

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