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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.
 
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Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08853H, Paper
Understanding the interfacial interaction is paramount to rationally designing carbon nanomaterial-based hybrids with optimal performance for electronics, optoelectronics, sensing, advanced energy conversion and storage. Here, we firstly reveal that both...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08561J, Paper
We report an implementation of the nuclear magnetic resonance (NMR) shielding (σ), isotope-independent indirect spin-spin coupling (K) and the magnetizability (ξ) tensors in the frozen density embedding scheme using the...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP06436A, Paper
We present a multi-scale model for charge transport across grain boundaries in molecular electronic materials that incorporates packing disorder, electrostatic and polarisation effects. We choose quasi two-dimensional films of tri-isopropylsilylethynyl...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08778G, Paper
The origin of the non-conservative nature of the circular dichroism spectrum of the CP29 light-harvesting complex in the Qy spectral region is investigated. A structure-based Hamiltonian of coupled Qy transitions,...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00421D, Paper
Three (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) levels of theory are used to study the effect of substituents on the potential energy surfaces of RB≡SbR (R = F, OH, H, CH3, SiH3,...
 
Muhamad Mokhtar, Mu Chen, Eric Whittaker, Bruce Hamilton, Nicholas Aristidou, Simko Ramadan, Ali Gholinia, Saif Ahmed Haque, Paul O'Brien and Brian R Saunders
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00471K, Paper
Perovskite solar cells continue to attract strong attention because of their unprecedented rate of power conversion efficiency increase. CH3NH3PbI3 (MAPbI3) is the most widely studied perovskite. Typically one-step (1-s) or...
 
Ganesh D Sharma, Yuvraj Patil, Rajneesh Misra and Manish Kumar Singh
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00231A, Paper
A symmetrical D--A--D consists of thiophene flanked diketopyrrolopyrrole (DPP) as core and end capping ferrocene donor linked by ethynyl bridge denoted as Fc-DPP-Fc was synthesized and its optical, thermal and...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00510E, Paper
We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of structures, energetics, vibrational properties as well as electronic structures of the four crystalline phases...
 
Stefano Falcinelli, Pietro Candori, Fernando Pirani and Franco Vecchiocattivi
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00614D, Perspective
A variety of Phenomena, of apparently different nature, are described within a unifying picture, by properly isolating the role of the charge/electron transfer being an interaction component triggering the chemical...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00313G, Paper
Fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus is the first reported α-ketoglutarate-dependent mononuclear non-haem iron enzyme that catalyzes the endoperoxide formation reaction, converting Fumitremorgin B to verruculogen. Experiments reveal that...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00404D, Paper
Fundamental understandings on the impacts induced by anions on oxygen reduction reaction (ORR) in alkaline media are of great importance in the design of more advanced catalysts for alkaline fuel...
 
Isaac Wiafe Boateng, Richard Tia, Evans Adei, Nelson Yaw Dzade, C Richard A Catlow and Nora Henriette de Leeuw
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08698E, Paper
The ABO3 perovskite lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel-metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO3 surfaces remains...
 
Maxim Tchaplyguine‎, Mikko-Heikki Mikkelä, Erik Mårsell, Craig Polley, Anders Mikkelsen, Wei Zhang, Arkady Yartsev, Crispin Hetherington, L. Reine Wallenberg and Olle Björneholm
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP06870G, Paper
Organic-shell-free PbS nanoparticles have been produced in the size range relevant for quantum-dot solar cells (QDSC) by a vapor aggregation method involving magnetron reactive sputtering. The method creates a beam...
 
Marwa Elewa, Nadica Maltar-Strmečki, Mohamed M. Said, Hosam A. El Shihawy, Mohamed El-Sadek, Juliane Frank, Simon Drescher, Malte Drescher, Karsten Mäder, Dariush Hinderberger and Peter Imming
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07200C, Paper
PTMTC with 50% 13C labelling allows for oxygen determination (12C-PTMTC) and insights into the local, nanoscopic environment (13C-PTMTC).
 
Joel Molina-Duarte, Leticia Ithsmel Espinosa-Vega, Angel Gabriel Rodriguez and Ricardo Alberto Guirado-Lopez
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00289K, Paper
We present a combined experimental and theoretical study dedicated to analyze the structural stability and chemical reactivity of single wall carbon nanotubes (SWCNT) in the presence of air and nitrogen...
 
Richard Terrett, Rob Stranger, Terry Frankcombe and Ronald J. Pace
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07498G, Paper
The mobile block Hessian approximation is used to obtain vibrational intensities for selected regions within a molecule while dramatically reducing computational expense.
 
Alireza Faghaninia, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G. Jeffrey Snyder, Geoffroy Hautier and Anubhav Jain
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP00437K, Paper
320 ABCD3 structures {Na–K–Cu–Ag}{Si–Ge–Sn–Pb}{N–P–As–Sb–Bi}{O–S–Se–Te} closer look at CuPbSbS3, CuPbSbSe3, CuPbAsSe3 and CuSnSbSe3.
 
Marta Reig, Gintautas Bagdziunas, Dmytro Volyniuk, Juozas V. Grazulevicius and Dolores Velasco
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08078B, Paper
The ambipolar charge transport properties of a series of push–pull carbazole-based semiconductors are here evaluated. The ambipolar characteristics depend on the supramolecular organization. Experimental results were confirmed and justified through the X-ray analysis of single crystals and by theoretical calculations.
 
Apurva Shantilal Gangrade, Akhil Aditya Varma, Nikhil Kishor Gor, Sweta Shriniwasan and Sankara Sarma V. Tatiparti
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07926A, Paper
The dehydrogenation mechanism during the incubation period in nanocrystalline MgH2 (low α: converted metal fraction and dα/dt) and the reasons for the occurrence of the incubation period at 320, 350, and 400 °C were investigated.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08726D, Paper
We theoretically engineer a new scheme, which integrates a permanent field for pattern registration and a dynamic external field for defect annihilation, to direct the self-assembly of block copolymers.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07721H, Paper
The present study delivers a computational approach for the understanding of the mechanism of phase transitions between polymorphs of small organic molecules.
 
Chonghai Qi, Bo Zhou, Chunlei Wang, Yujun Zheng and Haiping Fang
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08275K, Paper
We found an unusual nonmonotonic contact angle dependence of the surface polarity (denoted as q) on a solid surface with specific charge patterns, where the contact angle firstly decreases and then increases as q increases from 0 e to 1.0 e.
 
Xiaoyue Zhang, Jian Shao, Yun Chen, Weijin Chen, Jing Yu, Biao Wang and Yue Zheng
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08044H, Paper
The conductance of Azurin is found to depend on both the magnitude and duration of mechanical loading, which is defined as mechanical modulated memristive (MMM) behaviour.
 
Alessio Ausili, Ana M. de Godos, Alejandro Torrecillas, Francisco J. Aranda, Senena Corbalán-García and Juan C. Gómez-Fernández
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08872D, Paper
The location of α-tocopherol in a membrane is the same irrespective of the unsaturation degree of the fatty acyl chains.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08723J, Paper
A new ambient-pressure metastable single-bonded nitrogen allotrope was predicted using reliable theoretical methods. The predicted allotrope has a number of similarities with the experimentally detected cubic gauche nitrogen allotrope.
 

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Articles from this journal that are regularly and recently being cited by others. We are trialling this feature to see if it makes it quicker and easier for you to find articles for your research. Read more about how we have created this filtering system.

68 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
18 citations
Bnd gap opening and enhanced optical performance are observed in the graphene/stanene heterobilayer.
DOI: 10.1039/C6CP02424F
Published: 20 May 2016
35 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

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