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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.
Impact Factor 4.198 48 Issues per Year Indexed in Medline and Web of Science
 
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Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP03113C, Comment
Imidazoles have numerous applications in pharmacology, chemistry, optics and electronics, making it worthwhile the development of environmentally-friendly synthetic procedures. In this work, the formation of imidazole, imidazole carboxaldehyde, and 2,2-bis-1H-imidazole...
 
Michael Gruber, Jevgenij Chmeliov, Tjaart P. J. Kruger, Leonas Valkūnas and Rienk van Grondelle
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP01806D, Paper
In light harvesting complex II (LHCII) of higher plants and green algae, carotenoids (Cars) have an important function to quench chlorophyll (Chl) triplet states and therefore avoid the production of...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02810H, Paper
A series of donor-acceptor compounds, including asymmetric D-B-Ai-B and symmetric D-B-Ai-B-D topologies, have been designed and investigated using density functional theory and time dependent density functional theory toward high efficient...
 
Natalia Yantara, Thi Thu Trang Pham, Pablo P Boix and Nripan Mathews
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02041G, Paper
The advantages of using an interconnected periodic ZnO morphology, i.e. an inverse opal structure, on electrodeposited ZnO/Cu2O devices are presented. The solar cells are fabricated by low cost solution based...
 
Nico Hohlbein, Ahmad Shaaban, Ana Rita Elias Brás, Wim Pyckhout-Hintzen and Annette Monika Schmidt
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP00620A, Paper
While it is traditionally accepted that the chain interactions responsible for the elastic response in an elastomeric network are ideally permanent and instantaneously active, the ongoing investigation of self-healing materials...
 
Jan Řezáč, Matúš Dubecký, Petr Jurečka and Pavel Hobza
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP03151F, Paper
The best estimate of interaction energies in the A24 data set was updated with CCSD(T) and CCSDT(Q) calculations in larger basis sets. In the four smallest systems, these results were compared with quantum Monte Carlo interaction energies. The set is then used for testing more approximate composite CCSD(T)/CBS schemes, including ones based on MP2-F12 and FNO-CCSD(T).
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02026C, Paper
The interactions between iodine atoms are responsible for lower 13C NMR shielding for the cis isomers in comparison to trans.
 
Maarten T. P. Beerepoot, Daniel H. Friese, Nanna H. List, Jacob Kongsted and Kenneth Ruud
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP03241E, Paper
CC2 two-photon absorption strengths of neutral chromophores overestimate the EOM-CCSD reference only slightly, whereas TDDFT/CAM-B3LYP strengths are significantly underestimated.
 
Cyrille Costentin and Jean-Michel Savéant
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02825F, Paper
In the framework of contemporary energy challenges, cyclic voltammetry is a particularly useful tool for deciphering the kinetics of catalytic films.
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02664D, Paper
Formation of atmospheric chlorine atom precursors ClNO2 and ClNO in the reaction of HCl with oxides of nitrogen on a water film: left – formation of N–Cl bond as N–O bond breaks; right – concurrent changes in Mulliken charges.
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02895G, Paper
A forefront example of mass spectrometry and DFT molecular modeling combination to establish the selectivity of variously methylated β-cyclodextrins towards alkali metals.
 
Chang Sung Lim, Aleksandr Aleksandrovsky, Maxim Molokeev, Aleksandr Oreshonkov and Victor Atuchin
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP03054D, Paper
The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho3+/Yb3+ phosphors are investigated.
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02783G, Paper
A new equivalent electrical model was built in terms of semiconductor theory to simulate the current–voltage characteristics and reveal these current losses in solution processed small molecule based devices.
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02426A, Paper
A novel C-BOZ/BADCy blend with sea-island phase structures was successfully prepared via reaction-induced phase separation.
 
Tarushee Ahuja, Dengchao Wang, Zhenghua Tang, Donald A. Robinson, Jonathan W. Padelford and Gangli Wang
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02685G, Paper
Multiple electron relaxation steps between the core and the ligands in Au130 dithiolate clusters were quantified.
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP02938D, Paper
The band gaps and optical responses of graphyne nanotubes can be engineered through the selection of the BN doping site and the chirality.
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02847G, Paper
The theory of chemical bonding is underdeveloped in electronic excited states, even in small molecules. Fortunately, real space tools may be used to offer rich images of simple excitation processes,...
 
Chunyang Ma, Shuai Dong, Pengxia Zhou, Zongzheng Du, Meifeng Liu, Huimei Liu, Zhibo Yan and J.M. Liu
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02501J, Paper
Double-perovskite A2BB'O6 oxides with magnetic B and B ions and E*-type antiferromagnetic order (E*-AFM, i.e. the ++-- structure) are believed to exhibit promising multiferroic properties, and Y2CoMnO6 (YCMO) is one...
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02376A, Paper
In this paper, the series of phase transitions occurring during the gaseous nitriding of nanocrystalline iron was studied. Nitriding process of nanocrystalline iron and reduction process of the obtained nanocrystalline...
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP01973G, Paper
Ultrafast broadband transient absorption spectroscopy elucidates charge carrier dynamics in the perovskite CH3NH3PbI3.
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP02525G, Paper
Two newly synthesized Schiff base molecules are hereby reported as anion sensor. -NO2 substituted comparatively higher acidic receptor (P1) can sense F-, OAc- and H2PO4-, whereas -CN substituted less acidic...
 
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP90112J, Correction
 
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP01298H, Paper
Combined core level spectroscopy, valence spectroscopy and density functional theory studies have probed terephthalic acid (TPA) adsorption behavior and the electronic structure of rutile TiO2(110)-(1 × 2) reconstructed surface at...
 
Xilin Zhang, Zhansheng Lu, Guoliang xu, Tianxing Wang, Dongwei Ma, Zongxian Yang and Lin Yang
Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP01922B, Paper
Single-atom catalysts, especially for the single Pt atom, have attracted more and more attentions due to their high catalytic activity to CO oxidation. The outstanding stability and catalytic activity of...
 
A. Merlen, M. Chaigneau and S. Coussan
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP01579K, Paper
We report Tip Enhanced Raman Spectroscopy (TERS) mapping and Density Functional (DFT) calculations of aminothiophenol (ATP) grafted on a gold surface.
 

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