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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.
 
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Dannie J.G.P. van Osch, Laura J.B.M. Kollau, Adriaan van den Bruinhorst, Sari Asikainen, Marisa A.A. Rocha and Maaike Christine Kroon
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07499E, Perspective
Lignocellulosic biomass has gained extensive research due to its potential as renewable resource, which has the ability to overtake the oil-based resources. However, this is only possible if the fractionation...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06624K, Paper
B-RAF protein kinase is a promising target to treat malignant melanoma. The kinase activity of B-RAF is regulated by a “DFG-flip” conformational transition between functional DFG-in and DFG-out states. The...
 
Benjamin Koeppe, Svetlana Pylaeva, Christoph Allolio, Daniel Sebastiani, Erik Nibbering, Gleb Denisov, Hans-heinrich Limbach and Peter Tolstoy
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06677A, Paper
We study a series of intermolecular hydrogen-bonded 1:1 complexes formed by chloroacetic acid with 19 substituted pyridines and one aliphatic amine dissolved in CD2Cl2 at low temperature by 1H and...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07698J, Paper
The electrostatic model, which is widely used to explain π-involved interactions, gives an intuitive picture of these intermolecular interactions and has successfully predicted many phenomena in recent decades. Still, this...
 
Ruge Quhe, Shenyan Feng, Jing Lu and Ming Lei
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06583J, Paper
The two-dimensional (2D) layered phosphorus possesses multiple structural phases with different properties. By using ab initio approaches, the electronic properties of vertical heterostructures compound of different structural phases of layered...
 
jingxin shao, caixia wen, mingjun xuan, Hongyue Zhang, Johannes Frueh, Mingwei Wan, Lianghui Gao and Qiang He
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06787E, Paper
Lipid bilayer membranes supported on polyelectrolyte multilayers are widely used as a new biomembrane model that connects biological and artificial materials since these ultrathin polyelectrolyte supports may mimic the role...
 
Hyung Cheoul Shim, Donghan Kim, Dongwook Shin, Seungmin Hyun, Changsoo Han, Taewhan Yu and Jae Pyung Ahn
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07574F, Paper
Lithium-rich layered oxides show promise as high-energy harvesting materials due to their large capacities; however, questions remain regarding the large irreversible loss in capacities for the first charge-discharge cycle due...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07754D, Paper
Gear-shaped amphiphile molecule (1) recently synthesized by Hiraoka et al. self-assembles into a hexameric structure, nanocube (16), in 25% aqueous methanol by solvophobic effect. Here we have carried out molecular...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06552J, Communication
The van der Waals compound Xe(N2)2 with a C15 Laves structure was successfully synthesised at pressures greater than 4.4 GPa. We found that, at 10 GPa, the structure reversibly transforms...
 
Grzegorz Gabka, Piotr Bujak, Kamil Kotwica, Andrzej Ostrowski, Wojciech Lisowski, Janusz Sobczak and Adam Pron
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07008F, Paper
Ternary Ag-In-S or quaternary Ag-In-Zn-S nanocrystals were prepared from simple precursors (silver nitrate, indium(III) chloride, zinc stearate in a mixture of DDT and ODE) by injecting a solution of elemental...
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06179F, Paper
Platinum(II)-based molecules are the most used anticancer drugs in the chemotherapeutic treatment of tumors but suffer of serious side effects and some cancer types exhibit resistance with respect to these...
 
Alessandra Santos Silva, Sidney Alves Lourenço, Marco Aurelio Toledo Silva, Sebastião W. da Silva, Paulo Cesar Morais and Noelio Oliveira Dantas
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP05866C, Paper
We study the effect of Co co-doping on the optical properties of Mn-doped ZnTe nanocrystals (NCs) embedded in a glass matrix. Optical absorption (OA) and crystal field theory strongly indicated...
 
Debayan Chakraborty and David J Wales
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP06309H, Paper
The conformational change from B-DNA to Z-DNA requires inversion of helix-handedness, making it one of the most complex structural transitions in biology. Multiple degrees of freedom are intricately coupled during...
 
Antonello Merlino, Nicola Pontillo and Giuseppe Graziano
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07397B, Paper
Experimental measurements and computational results have shown that polypeptide chains, made up of 15-25 glycine residues, collapse to compact structures in water at room temperature. This datum contrasts with the...
 
Ke Zhang, Yongli Zheng, Yunxiang Lin, Changda Wang, Hengjie Liu, Daobin Liu, Chuanqiang Wu, Shuangming Chen, Yanxia Chen and Li Song
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07269K, Paper
Layered Cu2MoS4, consisting of earth-abundant elements, is regarded as a potential catalyst for the hydrogen evolution reaction (HER).
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP06894D, Paper
The role of intramolecular H-bonding in on-surface synthesis and stability of imine based surface covalent organic frameworks is explored.
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07120A, Paper
A two-stage algorithm based both on the similarity in shape and hydrogen bond network is developed to explore the potential energy surface of methanol clusters.
 
Jiajia Sun, Raghuvara Yendluri, Kai Liu, Ying Guo, Yuri Lvov and Xuehai Yan
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07450B, Paper
We have developed a simple and effective strategy to prepare an enzymatic membrane by the admixing of a halloysite clay nanotube–lipase complex and a chitosan solution.
 
Weiqiang Fu, Patrick Carr, Michael Lecours, Michael Burt, Richard A Marta, Vincent Steinmetz, Eric Fillion, Terry B. McMahon and Scott Hopkins
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07337A, Paper
The structures and properties of a series of phenylalanine (Phe) derivatives have been investigated in a joint computational and experimental infrared multiple photon dissociation (IRMPD) study. IRMPD spectra in the...
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP05677F, Paper
Computations on the effect of heteroatoms in the structural, stability and reactivity aspects of the oxazole, thiazole and imidazole radicals.
 
Prithwish K. Nandi, Niall J. English, Zdenek Futera and Antonio Benedetto
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP05601F, Paper
Hydration water's dynamical-crossover lies not at the origin of the protein residues' larger-amplitude motions, but rather arises as a consequence thereof.
 
Phys. Chem. Chem. Phys., 2016, Accepted Manuscript
DOI: 10.1039/C6CP07823K, Paper
In in-plane heterostructures between two-dimensional (2D) transition-metal dichalcogenides (TMDs), namely, MoSe2/MoS2, MoS2/MoSe2, WSe2/MoS2 and MoS2/WSe2, intrinsic strain could be introduced due to lattice mismatch between two constituents, which significantly influences...
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP07381F, Paper
Rate constants derived from ring polymer molecular dynamics calculations confirm the validity of this method for studying low-temperature complex-forming reactions
 
M. P. M. Marques, A. L. M. Batista de Carvalho, V. Garcia Sakai, L. Hatter and L. A. E. Batista de Carvalho
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP05198G, Paper
Intracellular water as a secondary pharmacological target?
 
Phys. Chem. Chem. Phys., 2017, Advance Article
DOI: 10.1039/C6CP06566J, Paper
Unit electron transfers (PET or PHT) were observed dominantly in the dyads having severed/twisted linkers in the π-conjugation and their mechanisms are also affected by whether selective excitation of the donor or acceptor moiety occurs.
 

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32 citations
Propagation of the light-induced trap passivation reaction through a thick perovskite crystal.
DOI: 10.1039/C5CP04410C
Published: 27 Aug 2015
13 citations
Development of nanoelectronics requires two-dimensional (2D) systems with both direct-bandgap and tunable electronic properties as they act in response to the external electric field (E-field).
DOI: 10.1039/C6CP01083K
Published: 18 May 2016
13 citations
Bnd gap opening and enhanced optical performance are observed in the graphene/stanene heterobilayer.
DOI: 10.1039/C6CP02424F
Published: 20 May 2016

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