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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.
 
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Assil Bouzid, Hayat Zaoui, Pier Luca Palla, Guido Ori, Mauro BOERO, Carlo Massobrio, Fabrizio Cleri and Evelyne Lampin
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP01063J, Communication
A transient thermal regime is achieved in glassy GeTe4 by first-principles molecular dynamics following the recently proposed ``approach-to-equilibrium" methodology.1 The temporal and spatial evolution of the temperature do comply with...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00436B, Paper
On-the-fly excited state molecular dynamics is an attractive method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state...
 
Anahita Khammari, Ali Akbar Saboury, Mohammad Hossein Karimi-Jafari, Mehdi Khoobi, Atiyeh Ghasemi, Saeed Yousefinejad and Osama K. Abou-Zied
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00681K, Paper
Ligand binding studies on human serum albumin (HSA) are crucial in pharmacological properties determination of drug candidates. Here, two representatives of coumarin–chalcone hybrids were selected and their binding mechanism was...
 
Maximiliano Ramos, Cristina Díaz, Alejandra Elisa Martinez, Heriberto Fabio Busnengo and Fernando Martín
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00753A, Communication
The role of spin non-adiabatic effects in the reactivity of O2 on metal surfaces has been a matter of debate for several years. By means of density functional theory with...
 
Kai Trepte, Jana Schaber, Sebastian Schwalbe, Franziska Drache, Irena Senkovska, Stefan Kaskel, Jens Kortus, Eike Brunner and Gottard Seifert
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00852J, Paper
The NMR chemical shift of the xenon isotope 129Xe inside the metal-organic frameworks (MOFs) UiO-66 and UiO-67 (UiO - University of Oslo) has been investigated both with density functional theory...
 
Jaewook Kim, Kwangwoo Hong, Sang-Yeon Hwang, Seongok Ryu, Sunghwan Choi and Woo Youn Kim
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00704C, Paper
Density functional theory (DFT) has been an essential tool for electronic structure calculations in various fields. In particular, its hybrid method including the Hartree-Fock exchange term remarkably improves the reliability...
 
Àngels González-Lafont, Ayax Pérez-Gallegos, Mireia Garcia-Viloca and José M Lluch
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00666G, Paper
Recent experimental results have challenged conventional views on the role metals play in the chemistry of protein kinases because it has been shown that (cAMP)-dependent protein kinase (PKA) is active...
 
Catalina Coll, Enrique Barrigón, Lluís López-Conesa, Josep Rebled, Laura Barrutia, Ignacio Rey-Stolle , Sonia Estrade, Carlos Algora and Francesca Peiro
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP01125C, Paper
We report on the effect of Sb on the microstructure of GaInP layers grown by metal organic vapor phase epitaxy (MOVPE). These layers exhibit the CuPtB single variant ordering due...
 
Danielle Klawinski, Christian Weinberger, Dominik Klaus, Jan-Henrik Smått, Michael Tiemann and Thorsten Wagner
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08874K, Paper
We determine ozone decomposition on indium oxide by utilizing the gas transducing properties of hierarchically porous monoliths.
 
Xingxing Xiao, Marc Widenmeyer, Wenjie Xie, Tianhua Zou, Songhak Yoon, Marco Scavini, Stefano Checchia, Zhicheng Zhong, Philipp Hansmann, Stefan Kilper, Andrei Kovalevsky and Anke Weidenkaff
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP00020K, Paper
The presence of filled Eu2+ 4f states at the top of the valence band significantly affect the electrical transport properties of Ba1−xEuxTiO3−δ compounds.
 
Vivek Shukla, Ashish Bhatnagar, Pawan K. Soni, Alok K. Vishwakarma, M. A. Shaz, T. P. Yadav and O. N. Srivastava
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08333A, Paper
The present investigation describes the synergistic role of Li4(BH4)(NH2)3 and ZrFe2 in the hydrogen storage behaviour of a Li–Mg–N–H hydride system.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP01056G, Paper
The energy transfer mechanism for persistent luminescence. The thermodynamic transition levels (TTLs) and single-particle levels (SPLs) are correlated with phonons.
 
Marianna Ambrico, Paolo F. Ambrico, Teresa Ligonzo, Antonio Cardone, Maria Grazia Bridelli, Giuseppe Casamassima, Paola Manini and Marco d'Ischia
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP08643H, Paper
An anisotropic and giant polarization effect in TEG-functionalized and synthetic eumelanin is related to the mode of interaction of water molecules.
 
Kuan Zhou, Darshana Wickramaratne, Supeng Ge, Shanshan Su, Amrit De and Roger K Lake
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08927E, Paper
Interlayer misorientation in transition metal dichalcogenides alters the interlayer distance, total energy, the electronic bandstructure, and the vibrational modes, but, its effect on the interlayer resistance is not known. This...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08898H, Paper
Macrocyclic compounds like crown ethers, calixarenes, etc. are well explored in the literature as receptors for alkali metal ions. In most of these studies, size of the macrocyclic cavity has...
 
Adam Olejniczak, Bartlomiej Cichy, Lukasz Radosinski and Wiesław Stręk
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP07632G, Paper
Recently observed white-light emission from graphene ceramics cannot be explained by black body radiation theory because of relatively low temperature of the sample. Furthermore intensity of the emission stays at...
 
Mohmmad Abdullah Dar, Kowsar Majid, Mohd Hanief Najar, Ravinder Kumar Kotnala, Jyoti Shah, Sundeep K. Dhawan and Mohd. FARUKH
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00414A, Paper
Present work reports the exploitation of nanocrystalline Ni0.5Zn0.5Fe2-xCexO4 ferrite for potential application by designing quasi-spherical shaped polythiophene (PTH) composites via in situ emulsion polymerization. The structural, electronic, dielectric, magnetic, and...
 
Kyujin Shin, Taeyoung Jung, Eunsang Lee, Gibok Lee, Yeongchang Goh, Junseok Heo, Minhyuk Jung, Eun-Jung Jo, Hohjai Lee, Min-Gon Kim and Kang Taek Lee
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00918F, Communication
Upconversion nanoparticles (UCNPs) have attracted enormous interest over the past few years because of their unique optical properties and potential for various applications such as bioimaging probes, biosensors, and light-harvesting...
 
Cristiana Campanella, Elkin Lopez-Fontal, Salvador Tomas and Lilia Milanesi
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP01127J, Paper
It is highly desirable that supramolecular polymers self-assemble following small changes in the environment. The degree of responsiveness depends on the degree of cooperativity at play during the assembly. Undertanding...
 
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08857K, Paper
Friction at the nanoscale revealed rich load-dependent behaviors which depart strongly from the long-standing Amontons law. While the electrostatic repulsion induced friction collapse for rare gas sliding over metallic surfaces...
 
Rumeng Zhao, Tianxing Wang, Mingyu Zhao, Congxin Xia, Xu Zhao, Yipeng An and Xianqi Dai
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C7CP00336F, Paper
Using first-principle atomistic simulations, we focus on the electronic structures of small gas molecules (CO, H2O, NH3, NO and NO2) adsorbed on the s-vacancy SnS2 monolayer. The results show that...
 
Yukihiro Abe, Mitsuo Shoji, Yoshiaki Nishiya, Hiroshi Aiba, Takahide Kishimoto and Kazuo Kitaura
Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
DOI: 10.1039/C6CP08172J, Paper
Monomeric sarcosine oxidase (MSOX) is a flavoprotein that oxidizes sarcosine to the corresponding imine product and is widely used in clinical diagnostics to test renal function. In the past decade,...
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP01028A, Paper
We have applied the umbrella sampling (US) method in all-atom molecular dynamics (MD) simulations to obtain potential of mean force (PMF) profiles for ion transport through three representative G-quadruplex DNA channels: [d(TG4T)]4, [d(G3T4G4)]2, and d[G4(T4G4)3].
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP00920H, Paper
A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).
 
Hui-Ying Mu, Fa-Tang Li, Xing-Tao An, Rui-Hong Liu, Yi-Lei Li, Xin Qian and Yong-Qi Hu
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C7CP01007A, Paper
An inexpensive FeAl2O4 photocatalyst is developed via one-step synthesis and its electronic structure is given for the first time.
 

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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.

30 citations
1H and 19F NMR experiments have identified and quantified the internal surface terminations of Ti3C2Tx MXene.
DOI: 10.1039/C6CP00330C
Published: 21 Jan 2016
37 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
36 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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