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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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Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP05878C, Paper
We characterize the intermolecular interactions between the halogen halides and the superoxide radical anion with ab initio computations.
 
Farideh Pahlavan, Masoumeh Mousavi, Albert M Hung and Elham H Fini
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07180A, Paper
The nature and origin of bee-like microstructures (bees) in asphalt binders and their impact on asphalt oxidation have been the subject of extensive discussions in recent years. While several studies...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00012F, Paper
We report the formation of breath-figure (BF) patterns with amino-functionalized cavities in a BF incompatible polystyrene (PS) by incorporating functionalized alumina nanoparticles. The particles were amphiphilic-modified and the modifier ratio...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07678A, Paper
The low conductivity of transparent conductive oxides such as fluorine-doped tin oxides (FTO) has a high impact on the electrochemically induced deposition of semiconductor films for photoelectrocatalytic investigations. Furthermore, the...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP06947E, Paper
The bulk nanostructure of 15 mol% propylammonium chloride (PACl) dissolved in propylammonium nitrate (PAN) and 15 mol% ethanolammonium chloride (EtACl) in ethanolammonium nitrate (EtAN) has been determined using neutron diffraction...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07825C, Communication
Single-crystalline 1,2,3,4,5-pentaphenyl-1,3-cyclopentadiene (PPCP) microrods were prepared by a facile solution process. The PPCP microrods with smooth surfaces could absorb excitation light and propagate the photoluminescence (PL) emission. They showed excellent...
 
Thorsten Winands, Marcus Böckmann, Thomas Schemme, Phong-Minh Timmy Ly, Djurre H. de Jong, Zhaohui Wang, Cornelia Denz, Andreas Heuer and Nikos L. Doltsinis
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP06704A, Paper
The effect of different annealing protocols on the morphology and light absorption of a P3HT:DiPBI mixture is studied by theory and experiment.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00471G, Paper
Computations show that the enhanced π–π repulsion in nitrobenzene, contributed by both the electrostatic interaction and the Pauli exchange, is responsible for the stretched C–N bond in nitrobenzene (1.486 Å) compared with the C–N bond in aniline (1.407 Å).
 
Kunisato Kuroi, Francielle Sato, Yusuke Nakasone, Kazunori Zikihara, Satoru Tokutomi and Masahide Terazima
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP07472J, Paper
The compressibilities, which reflect structural fluctuations were successfully measured for reaction intermediates of phot1LOV2-linker in time-domain. This result indicates transient enhancement of the fluctuation during the reaction.
 
A. Bhardwaj, N. S. Chauhan, S. Goel, Vijeta Singh, J. J. Pulikkotil, T. D. Senguttuvan and D. K. Misra
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP07482G, Paper
The Zn2+ substitution on Mg2+ site in the anionic framework (Mg2Sb2)2− of Mg3Sb2 results in an optimal control over the carrier concentration and the reduction in thermal conductivity via mass fluctuation scattering which drives the system to achieve a ZT of 0.37 at 773 K in Mg2.9Zn0.1Sb2.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP06042G, Paper
In this study, we have measured 35Cl/1H correlations in hydrochloride salts of active pharmaceutical ingredients (HCl APIs) using the D-HMQC pulse sequence at fast MAS.
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07548C, Paper
We have systematically investigated the effects of different vacancy defects in 2D d0 materials SnS2 and ZrS2 using first principles calculations. The theoretical results show that single cation vacancy and...
 
Dayong Hu, Hanlin Jiang, Kangpei Meng, Jun Xu and Weiyi Lu
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00255B, Paper
A novel nanofluidic impact protection system is introduced in this paper, consisting of hydrophobic heterojunction carbon nanotubes (HCNTs) and water molecules. When the capillary resistance of the nanopores is overcome,...
 
Xiaojian Tan, Hezhu Shao, Jun He, Guoqiang Liu, Jingtao Xu, Jun Jiang and Haochuan Jiang
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07620J, Paper
The electronic structures of M-doped SnTe (M = Mg, Mn, Cd, and Hg) are investigated by using firstprinciples calculations including spin-orbit coupling. It is found that Sn vacancy plays an...
 
Yan-Ling Zhao, Ruiqin Zhang, Christian Minot, Klaus Hermann and Michel A. Van Hove
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07772A, Paper
Recently, a muscle-like organometallic polymer has been successfully synthesized using Fe2+ as linker atom. The polymer exhibits acid-base controllable muscle-like expansion and contraction on the micrometer scale. Further development could...
 
Louisa Reissig, Kotaro Mori, Ryan Treadwell, Simon Dalgleish and Kunio Awaga
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00093B, Paper
The addition of an insulating layer (I) between one of the metal electrodes (M) and the photoactive semiconducting layer (S) in a standard organic MSM solar cell architecture changes the...
 
Christopher Ehlert, Markus Holzweber, Andreas Lippitz, Wolfgang Unger and Peter Saalfrank
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07434G, Paper
In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight...
 
zhifeng zhang, Zhenlian Chen, heng ren, Mu Pan, Guangjin Wang, Lingli Xiao, Kuicheng Wu, Liutao Zhao, Jianqing Yang, Qingguo Wu, Jie Shu, Dongjie Wang, Hongli Zhang, Jun Li and Ni Huo
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07182H, Paper
Electrochemical cycling stabilities were compared for undoped and Al/Co dual-doped spinel LiMn2O4 synthesized by solid state reactions. We observed the suppression of particle fracture in Al/Co dual-doped LiMn2O4 during charging/...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07061A, Paper
The efficacy of ionic liquids (ILs) as lubricant additives to a model base oil has been probed at the nanoscale and macroscale as a function of IL concentration using the...
 
Felix Lehmkühler, Yury Forov, Thomas Buening, Christoph Johannes Sahle, Ingo Steinke, Karin Julius, Thomas Buslaps, Metin Tolan, Mikko Hakala and Christian Sternemann
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07721D, Paper
We studied the structure and energetics of supercooled water by means of X-ray Raman and Compton scattering. At supercooled conditions down to 255 K, the oxygen K-edge measured by X-ray...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00096G, Paper
We performed ab initio molecular dynamics simulations to study the initiation mechanisms and subsequent chemical decompositions of nitrogen-rich furazan explosive 3,3′-dinitroamino-4,4′-azoxyfurazan (DNAAF) under low temperature (363-963 K) coupled with different...
 
Christopher South, Avijit Shee, Debashis Mukherjee, Angela Wilson and Trond Saue
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00262E, Paper
We present a 4-component relativistic study of uranium 2p3/2ionization and excitation in the isoelectronic series UO22+, OUN+ and UN2. We calculate ionization energies by ΔSCF at the Hartree-Fock(HF) and Kohn-Sham(KS)...
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP07089A, Paper
A series of ammonium- and phosphonium-based ionic liquids have been probed using X-ray photoelectron spectroscopy (XPS) with a high energy Ag Lα′ X-ray source.
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00039H, Paper
The effects of in-plane biaxial strain on the electronic structure of a photofunctional material, single-layer SnS2, were systematically investigated using hybrid density functional calculations. The bonding diagram for the band...
 
Hailiang Dong, Jing Sun, Shufang Ma, Jian Liang, Taiping Lu, Zhigang Jia, Xuguang Liu and Bingshe Xu
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07805A, Paper
The growth and strain-compensation behaviour of InGaAs/GaAsP multi-quantum wells, which were fabricated by metal-organic chemical vapor deposition, have been studied towards the application of these quantum wells in high-power laser...
 

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