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Journal cover: Physical Chemistry Chemical Physics

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, Accepted Manuscript
DOI: 10.1039/C6CP01272H, Paper
Sessile water droplets containing nano-silica particles are allowed to evaporate, in the presence of driven substrate oscillations at chosen frequencies. Different mode shapes are observed at different oscillation frequencies. As...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01785A, Paper
The spatial positioning of enzymes and mass transport play crucial roles in the functionality and efficiency of enzyme cascade reactions. To fully understand the mass transport regulating kinetics of enzyme...
 
Miroslav Kloz, Joern Weissenborn, Tomas Polivka, Harry A Frank and John T.M. Kennis
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01464J, Paper
A new method for recording femtosecond stimulated Raman spectra was developed that dramatically improves and automatizes baseline problems. Instead of using a narrowband Raman source, the experiment is performed using...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP08029K, Paper
In this work, we report a comprehensive understanding of the first C-C coupling during the induction period of methanol-to-olefin process using density functional theory with the HSE06 hybrid functional. The...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP00939E, Paper
We provide a perspective on the role of non-integer electron number in the density functional theory approach to chemical reactivity (conceptual DFT), emphasizing that it is important to not only...
 
Yeongrok Gim, Daekyeom Kim, Minkyu Kyeong, Seunghwan Byun, Yuri Park, Sooncheol Kwon, Heejoo Kim, Sukwon Hong, Yves Lansac and Yun Hee Jang
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C5CP07536J, Paper
A new series of D-A-D-type small-molecule photovoltaic donors are designed and virtually screened before synthesis by time-dependent density functional theory calculations carefully validated against various polymeric and molecular donors. In...
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP02070D, Communication
This work displays the fabrication of chiral networks which are induced by the dipole–dipole interaction and alkyl chain interdigitation.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01680D, Paper
We study non-resonant two-photon absorption in the B band of Na2 with femtosecond pulses. The computer simulations show attenuated Rabi oscillations using coincident pulses that can be overcome by initially preparing a wave packet in the ground state. Time-delayed pulse sequences intrinsically protect the adiabatic passage of population, but the process can be accelerated starting with the packet.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00390G, Paper
We examine the rotational states of a pair of polar, inherently paramagnetic 2Σ molecules entangled by the electric dipole–dipole interaction and subject to a uniform magnetic field. We analyze the avoided crossings of the pair Zeeman levels and derive an analytic model that explains the molecules' mutual alignment.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01996J, Paper
The shift of the localized surface plasmon resonance (LSPR) band of gold nanoparticles to shorter wavelengths upon saturation of the hydrosol with hydrogen is used as a tool to study the electrochemical processes on the particle surface.
 
Guido Ori, Carlo Massobrio, Annie Pradel, Michel Ribes and Benoit Coasne
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00467A, Paper
A realistic model of porous chalcogenide is used to probe the viability of such a class of materials for adsorption and phase separation applications.
 
L. Tavagnacco, S. Di Fonzo, F. D’Amico, C. Masciovecchio, J. W. Brady and A. Cesàro
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP07326J, Paper
Concentration dependence of the NCE and the dephasing time show that caffeine molecules aggregate at 80 °C by planar stacking with a relevant contribution of dipole interactions.
 
Mohammad Abu Sayem Karal, Victor Levadnyy and Masahito Yamazaki
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01184E, Paper
Experimentally determined activation energy explains the tension dependence of the rate constant of tension-induced rupture of charged and neutral lipid membranes.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP01946C, Paper
MI-VCD spectroscopy reveals conformational perturbations of a chiral amine due to matrix packing effects.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00550K, Perspective
Submarine hydrothermal vents are generally considered as the likely habitats for the origin and evolution of early life on Earth.
 
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP07552A, Paper
A conceptual design of the three- and four-fold tetraazaporphyrin- and sutetraazaporphyrin-based functional 3D nanocage and nanobarrel structures have been proposed on the basis of DFT, TDDFT, and MD calculations.
 
Lauri Partanen, Garold Murdachaew, R. Benny Gerber and Lauri Halonen
Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C6CP00597G, Paper
Collisions of HCl at the air–water interface modelled by a 72 molecule water slab are studied for a range of various impact energies and temperatures using ab initio molecular dynamics with density functional theory.
 
Teresa Ripolles, ajay kumar baranwal, Koji Nishinaka, Yuhei Ogomi, Germà Garcia-Belmonte and Shuji Hayase
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01427E, Paper
In this work, a new current peak at forward bias in the dark current-voltage curves has been identified for standard mesoscopic perovskite solar cells. This characteristic peak appears only under...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01461E, Paper
We explore spin-forbidden transitions for a Ru dye with an N3 skeleton and an Fe dye with a DX1 skeleton by time-dependent density functional theory with spin-orbit interaction. The modified...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP02105K, Paper
Organic-inorganic methylammonium lead halide perovskites have recently attracted great interest emerging as promising photovoltaic materials with a high 20.8% efficiency, while the lead pollution is still a problem that may...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP02214F, Paper
Recently, increased attention has been focused on synthesis of soluble and processable conducting polymers due to interests in their potential application. For this purpose new type electroactive 2,5-di(2-thienyl)pyrrole derivative was...
 
Monika A Hartl, R. Chad Gillis, Luke L. Daemen, Daniel P Olds, Katharine Page, Stefan Carlson, Yongqiang Cheng, Thomas Huegle, Erik B Iverson, Anibal Javier Ramirez-Cuesta, Yongjoong Lee and Guenter Muhrer
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01154C, Paper
From themed collection Neutron Scattering in Catalysis and Energy Materials
Molecular hydrogen exists in two spin-rotation coupled states: parahydrogen and orthohydrogen. Due to the variation of energy with rotational level, the occupation of ortho- and parahydrogen states is temperature dependent,...
 
I Popov, Paul Ben Ishai, Airat Khamzin and Yuri Feldman
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP02195F, Paper
Although relating to the same system, the interpretations of the water spectra from Raman and Dielectric spectroscopy present independent pictures of the nature of water. We show that in the...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01630H, Paper
The spin-crossing mechanism of oxygen dissociation on Ag20 and monodoped Ag19Au clusters was investigated by spin–polarized scalar-relativistic DFT calculations using the PBE, TPSSh, M06L, mPBE, BLYP, OLYP, and B3LYP. In...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP01835A, Paper
Microscopic investigation of solvation of selenic acid (H2SeO4) in aqueous environment has been carried out using Car-Parrinello molecular dynamics simulation technique. The species deprotonates to HSeO4- in a few pico-seconds...
 

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