28,482 results match your criteria Physical chemistry chemical physics : PCCP[Journal]


Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfaces.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, China.

The electron transfer process (ETP) of a photocatalyst plays a crucial role in clarifying its photoelectrochemical catalytic mechanism. BiOX (X = F, Cl, Br, I) (001) surfaces display excellent photocatalytic performance due to the high separation efficiency of photogenerated electron-hole (e--h+) pairs in their own efficient internal electric field (IEF). The oxygen vacancies (OVs) on the surfaces could cause a change in localized electronic states, then improve the photocatalytic activity of BiOX. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05671dDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Surface and interface design for heterogeneous catalysis.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Materials for Energy Conversion of Chinese Academy of Sciences, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China.

Surface and interface designs are an efficient strategy to fabricate innovative and advanced catalysts. A prerequisite for this is a fundamental understanding of the structure-performance relations of catalyst nanoparticles, which, however, remains a formidable challenge due to the complexity of heterogeneous catalysis. Recent progresses in catalytic nanocrystals with uniform and well-defined structures, in situ characterization techniques, and theoretical calculations have offered opportunities for the fundamental studies of heterogeneous catalysis, and the achieved outputs are turning the innovation of efficient catalysts via surface and interface designs into a reality. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05717fDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic cost.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.

The catalytic power of enzymes is usually ascribed to a few catalytically competent residues as revealed by site-directed mutagenesis studies in conjunction with biochemical, thermodynamic and structural analyses. Surprisingly, the mutations of such pivotal residues in a GTPase that can hydrolyse GTP even to GMP, namely hGBP1, have been reported to result only in marginal changes of the catalytic rate compared to the wild type. Our large-scale ab initio quantum-mechanical/molecular-mechanical (QM/MM) metadynamics simulations disclose that the replacement of catalytically competent residues by the inert amino acid alanine, S73A and E99A, opens a plethora of molecularly different reaction pathways featuring very similar energy barriers and thus rates. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06343eDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Pressure induced excellent thermoelectric behavior in skutterudites CoSb and IrSb.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, People's Republic of China. and Collaborative Innovation Center of Quantum Matter, Beijing 100084, People's Republic of China.

Utilizing the first-principle calculations combined with Boltzmann transport equation (BTE) and semiclassical analysis, we have systematically investigated the electronic structure, lattice thermal conductivity κL, Seebeck coefficient S, and the dimensionless figure of merit zT as a function of hydrostatic pressure P in crystalline skutterudites CoSb3 and IrSb3. Interestingly, as the pressure increases, the band gap and κL show an approximate parabolic trend, which results in extraordinarily high S and excellent thermoelectric properties, and zT even exceeds 1.4(1. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp04301aDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Molecular structure and ultrafast dynamics of sodium thiocyanate ion pairs formed in glymes of different lengths.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA.

Glyme-based electrolytes are one of the promising candidates in the development of sodium ion batteries due to their compatibility with conventional graphite electrodes. Recent studies have shown that the chelation effect significantly affects the ion pair formation in these sodium-glyme based electrolytes. However, the solvation structure and dynamics of the sodium-glyme complex have yet to be fully characterized. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06869kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Design principles for the energy level tuning in donor/acceptor conjugated polymers.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109, USA.

To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We investigated a series of CPs in which we independently and systematically varied the electron withdrawing power of the acceptor unit and the electron donating power of the donor unit, while maintaining the same conjugated chain conformation. We observed that the introduction of a stronger acceptor unit, while keeping the same donor unit in the CP, lowers the LUMO level, but leaves the HOMO level almost unchanged. Read More

View Article

Download full-text PDF

Source
http://xlink.rsc.org/?DOI=C8CP03341B
Publisher Site
http://dx.doi.org/10.1039/c8cp03341bDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
1 Read

Influence of glycerol on the cooling effect of pair hydrophobicity in water: relevance to proteins' stabilization at low temperature.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Department of Chemistry, Indian Institute of Technology Patna, Bihar 801106, India.

Glycerol, as a cosolvent of water, stabilizes proteins under extreme conditions (both at high and low temperatures). However, the mechanism of stabilization of proteins by glycerol at low temperature is still elusive. Because the decrease of hydrophobic interactions at a lower temperature is one of the crucial factors for the cold denaturation, we ask here whether glycerol protects the hydrophobic interactions upon cooling and thereby acts against cold denaturation. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06513fDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Spectroscopic and magnetic investigations of a spin-frustrated Mn-doped CoAlO spinel.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

School of Materials Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.

Single-phase polycrystalline spin-frustrated spinel oxides Co1-xMnxAl2O4 (0 ≤ x ≤ 0.3) have been prepared to investigate the optical and magnetic properties. Linear variation of the lattice parameter along with the characteristic hyperfine electron paramagnetic resonance (EPR) signal establish the fact that the Mn2+ ions are incorporated at Co2+ sites of the CoAl2O4 lattice. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp07140cDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA.

With the rise in production of natural gas, there is increased interest in homogeneous partial oxidation (POX) to convert methane to syngas (CO + H2), ethene (C2H4) and acetylene (C2H2). In POX, polycyclic aromatic hydrocarbons (PAH) are important undesired byproducts. To improve the productivity of such POX processes, it is necessary to have an accurate chemical mechanism for methane-rich combustion including PAH. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06097eDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Diagnosing the plasma formed during acoustic cavitation in [BEPip][NTf] ionic liquid.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Univ Savoie Mont Blanc - LCME, Chambéry, France.

Sonoluminescence (SL) spectra of a very dry [BEPip][NTf2] ionic liquid were measured in the first minutes of sonication under Ar. The intense sonoluminescence allowed us to monitor the time-evolution of the SL spectra. Several molecular emissions were observed. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06967kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Influence of wall heterogeneity on nanoscopically confined polymers.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta, Politecnico di Milano, via L. Mancinelli 7, 20131 Milano, Italy.

We investigate via molecular dynamics simulations the behaviour of a polymer melt confined between surfaces with increasing spatial correlation (patchiness) of weakly and strongly interacting sites. Beyond a critical patchiness, we find a dramatic dynamic decoupling, characterized by a steep growth of the longest relaxation time and a constant diffusion coefficient. This arises from dynamic heterogeneities induced by the walls in the adjacent polymer layers, leading to the coexistence of fast and slow chain populations. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06757kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Site-specific 2D IR spectroscopy: a general approach for the characterization of protein dynamics with high spatial and temporal resolution.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Department of Chemistry, Indiana University, Bloomington, IN 47405, USA. and Indiana University School of Medicine, Indianapolis, IN 46202, USA.

The conformational heterogeneity and dynamics of protein side chains contribute to function, but investigating exactly how is hindered by experimental challenges arising from the fast timescales involved and the spatial heterogeneity of protein structures. The potential of two-dimensional infrared (2D IR) spectroscopy for measuring conformational heterogeneity and dynamics with unprecedented spatial and temporal resolution has motivated extensive effort to develop amino acids with functional groups that have frequency-resolved absorptions to serve as probes of their protein microenvironments. We demonstrate the full advantage of the approach by selective incorporation of the probe p-cyanophenylalanine at six distinct sites in a Src homology 3 domain and the application of 2D IR spectroscopy to site-specifically characterize heterogeneity and dynamics and their contribution to cognate ligand binding. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06146gDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Electrochemical characterisation and comparison of transport in Nafion films and particles.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, UK.

The diffusional transport of the dication and monocation of methyl viologen, MV2+ and MV+, in hydrated Nafion films and particles is studied electrochemically. Methodology is established for characterising the relative rates of transport and for evaluating the diffusion coefficient of the two ions. The transport in the particles is shown to be significantly faster than in films of similar thickness whilst the diffusion of MV2+ is confirmed to be faster than that of MV+. Read More

View Article

Download full-text PDF

Source
http://xlink.rsc.org/?DOI=C8CP06504G
Publisher Site
http://dx.doi.org/10.1039/c8cp06504gDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
2 Reads

Comment on "Spectroscopic properties and location of the Ce energy levels in YAlGaO and YGaO at ambient and high hydrostatic pressure" by S. Mahlik, A. Lazarowska, J. Ueda, S. Tanabe and M. Grinberg, Phys. Chem. Chem. Phys., 2016, 18, 6683.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland. and Institute of Physics, Kazimierz Wielki University, Weyssenhoffa 11, 85-072 Bydgoszcz, Poland.

The temperature dependence of the band-gap energy affects the evaluation of the energy positions of rare-earth 4f levels in relation to the vacuum level. Neglecting this dependence may lead to strongly distorted results. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06154hDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Elucidating cation-cation interactions in neptunyl dications using multi-reference ab initio theory.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziądzka 5, 87-100 Toruń, Poland.

Understanding the binding mechanism in neptunyl clusters formed due to cation-cation interactions is of crucial importance in nuclear waste reprocessing and related areas of research. Since experimental manipulations with such species are often rather limited, we have to rely on quantum-chemical predictions of their electronic structures and spectroscopic parameters. In this work, we present a state-of-the-art quantum chemical study of the T-shaped and diamond-shaped neptunyl(v) and neptunyl(vi) dimers. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp04267eDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Magnetic structure of UO and NpO by first-principle methods.

Phys Chem Chem Phys 2018 Dec 14. Epub 2018 Dec 14.

Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK. and Cardiff University, School of Chemistry, Main Building, Park Place, Cardiff, CF1D 3AT, UK.

The magnetic structure of the actinide dioxides (AnO2) remains a field of intense research. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic ground-state, we have employed high-accuracy computational methods to systematically probe different magnetic structures. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp03581dDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
1 Read

Valence bonds in planar and quasi-planar boron disks.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Quantum and Physical Chemistry, Department of Chemistry, KULeuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.

Planar and quasi-planar boron clusters with a disk-like shape are investigated in search of common bonding characteristics. Methods used involve molecular orbital calculations based on Density Functional Theory (DFT), and valence bond partitioning using Adaptive Natural Density Partitioning (AdNDP) analysis. For high-symmetry cases the proposed bonding schemes are confirmed using the group-theoretical induction method. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06749jDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Molecular orientation and femtosecond charge transfer dynamics in transparent and conductive electrodes based on graphene oxide and PEDOT:PSS composites.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro 21941-909, Brazil.

The conducting polymer, poly(3,4-ethylenedioxythiophene)-polystyrenesulfonic acid (PEDOT:PSS), is certainly one of the most important substitute materials for indium tin oxide in organic devices. Its metallic conductivity and transmittance bring favorable perspectives for organic photovoltaic applications. Although graphene oxide (GO) is not a good conductor, it can form high-quality thin films and can be transparent, and additionally, GO is an inexpensive material and can be easily synthesized. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05382kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Dipartimento di Chimica e Chimica Industriale, Università di Pisa, v. G. Moruzzi 13, I-56124 Pisa, Italy.

We present simulations of the singlet fission dynamics in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene (ThBF), a thienoquinoid compound recently investigated experimentally by Kawata et al. The simulation model consisted of two ThBF molecules embedded in their crystal environment. The aim was to understand the singlet fission mechanism, and to predict the excited state lifetimes and the singlet fission quantum yield, hitherto unknown. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05474fDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Electronic transport in a graphene single layer: application in amino acid sensing.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Facultad de Ingenieía, Universidad Nacional de Entre Ríos, 3101 Oro verde, Argentina.

We modeled a type of field-effect transistor device based on graphene for the recognition of amino acids with a potential application in the building of a protein sequencer. The theoretical model used was a combination of density functional theory (DFT) with the non-equilibrium Green's function (NEGF) in order to describe the coherent transport in molecular devices. First, we studied the physisorption of each amino acid on a graphene sheet and we reported the adsorption energy, the adsorption distances, the equilibrium configuration and the charge transfer of ten amino acids that can be considered as representative of all of the amino acids: histidine (His), alanine (Ala), aspartic acid (Asp), tyrosine (Tyr), arginine (Arg), glutamic acid (Glu), glycine (Gly), phenylalanine (Phe), proline (Pro) and lysine (Lys). Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05093gDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

A quasielastic and inelastic neutron scattering study of the alkaline and alkaline-earth borohydrides LiBH and Mg(BH) and the mixture LiBH + Mg(BH).

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Heinz Maier-Leibnitz Zentrum (MLZ) und Physik Department E13, Technische Universität München, Lichtenbergstr. 1, Garching, Germany.

Quasielastic neutron scattering was used to investigate the low energy transfer dynamics of the complex borohydrides Mg(BH4)2 in the α- and β-modifications, LiBH4 in the low and high temperature crystal structure, and an 1 : 1 molar mixture of LiBH4 + α-Mg(BH4)2. All investigated compounds show a rich dynamic behaviour below an energy range of ΔE = 10 meV with the superposition of rotational dynamics of the constituent [BH4]- anions and low lying lattice modes. For Mg(BH4)2, the rotational diffusion of the [BH4] units was found to be much more activated in the metastable β-polymorph compared to the α-phase, and the low lying lattice modes are even softer in the former crystal structure. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp04316gDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Mechanisms of photoreactivity in hydrogen-bonded adenine-HO complexes.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Department of Chemistry, Technical University of Munich, D-85747 Garching, Germany.

The mechanisms of photoinduced reactions of adenine with water molecules in hydrogen-bonded adenine-water complexes were investigated with ab initio wave-function-based electronic-structure calculations. Two excited-state electron/proton transfer reaction mechanisms have been characterized: H-atom abstraction from water by photoexcited adenine as well as H-atom transfer from photoexcited adenine or the (adenine+H) radical to water. In the water-to-adenine H-atom transfer reaction, an electron from one of the p orbitals of the water molecule fills the hole in the n (π) orbital of the nπ* (ππ*) excited state of adenine, resulting in a charge-separated electronic state. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05305gDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulations.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Normandie Univ, UNIROUEN, INSA Rouen, CNRS, GPM, 76000 Rouen, France.

The present work focusses on the molecular mobility characterization of amorphous N-acetyl-α-methylbenzylamine (Nac-MBA) by Broadband Dielectric Relaxation Spectroscopy (DRS) coupled with Fast Scanning Calorimetry (FSC) and Molecular Dynamics (MD) simulations covering over 12 decades in the frequency range. This study reveals another example of a secondary amide that shows a very intense Debye-like contribution (almost 90% of the global dielectric intensity) in addition to the structural α-relaxation and secondary Johari-Goldstein β-relaxation. The D- and α-relaxations are separated by about one decade (in frequency) and their relaxation times follow a near parallel temperature evolution (Vogel-Fulcher-Tammann-Hesse). Read More

View Article

Download full-text PDF

Source
http://xlink.rsc.org/?DOI=C8CP04880K
Publisher Site
http://dx.doi.org/10.1039/c8cp04880kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
1 Read

A label-free aptamer-based nanogap capacitive biosensor with greatly diminished electrode polarization effects.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

School of Mathematics and Physical Sciences, University of Hull, Hull, HU6 7RX, UK. and George W Gray Centre for Advanced Materials, University of Hull, Hull, HU6 7RX, UK.

A significant impediment to the use of impedance spectroscopy in bio-sensing is the electrode polarization effect that arises from the movement of free ions to the electrode-solution interface, forming an electrical double layer (EDL). The EDL screens the dielectric response of the bulk and its large capacitance dominates the signal response at low frequency, masking information particularly relevant for biological samples, such as molecular conformation changes and DNA hybridization. The fabrication of nanogap capacitors with electrode separation less than the EDL thickness can significantly reduce electrode polarization effects and provide enormous improvement in sensitivity due to better matching of the sensing volume with the size of the target entities. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05510fDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Pressure-induced conduction band convergence in the thermoelectric ternary chalcogenide CuBiS.

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Divison (PSE), Thuwal 23955-6900, Saudi Arabia.

The electronic and thermoelectric properties of four ternary chalcogenides with space group Pnma, namely, Cu(Sb,Bi)(S,Se)2, are investigated up to 8 GPa hydrostatic pressure using density functional theory combined with semiclassical Boltzmann theory. The effects of the van der Waals interaction are included in all calculations, since these compounds have layered structures. They all have indirect band gaps that decrease monotonically with increasing hydrostatic pressure except for CuBiS2, for which an indirect-indirect band gap transition occurs around 3 GPa, leading to conduction band convergence with a concomitant 20% increase in the Seebeck coefficient. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05818kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni).

Phys Chem Chem Phys 2018 Dec 13. Epub 2018 Dec 13.

Lehrstuhl für Theoretische Chemie komplexer Systeme, Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, 04103 Leipzig, Germany and Technische Universität Dresden, Fakultät Mathematik und Naturwissenschaften, Fakultät Chemie und Lebensmittelchemie, Bergstraße 66, 01069 Dresden, Germany. and Helmholtz-Zentrum Dresden-Rossendorf, Abteilung Ressourcenökologie, Forschungsstelle Leipzig, Permoserstr. 15, 04318 Leipzig, Germany.

Metal-organic frameworks (MOFs) are coordination networks with organic ligands containing potential voids. Some MOFs show pronounced structural flexibility that may result in closing and re-opening these pores. Here, we show that collective flexibility in a MOF-DUT-8(Ni) - is controlled by conformational isomerism. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06600kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

White-light generation from all-solution-processed OLEDs using a benzothiazole-salophen derivative reactive to the ESIPT process.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Chemistry Institute, University of Campinas, Campinas, Brazil.

A salicylidene derivative, N,N'-bis(salicylidene)-(2-(3',4'-diaminophenyl)benzothiazole) (BTS), reactive in the Excited State Intramolecular Proton Transfer (ESIPT) process, was synthesized and its photophysical properties were evaluated, presenting an emission covering the entire range of the visible spectrum. Due to its broad emission band, BTS was successfully tested as an active layer in solution-processed organic light-emitting diodes with white-light emission. These diodes were prepared using solution-based protocols with the dye solubilized in a poly(9-vinylcarbazole) matrix. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06485gDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

A stochastic model study on the self-assembly process of a PdL cage consisting of rigid ditopic ligands.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Department of Molecular Engineering, Kyoto University, Kyoto 615-8510, Japan. and Elements Strategy Initiative for Catalysts and Batteries, Kyoto University, Kyoto 615-8510, Japan.

The coordination self-assembly process of a Pd2L4 cage including rigid ditopic ligands, L, was studied numerically. A recently developed experimental approach (QASAP: quantitative analysis of self-assembly process) revealed that the rate-determining steps in the self-assembly of the Pd2L4 cage are intramolecular ligand exchanges at the late stages of the self-assembly. In this study, the self-assembly process before the rate-determining steps, which could not be investigated by experiment, was analyzed based on a minimal reaction network model. Read More

View Article

Download full-text PDF

Source
http://xlink.rsc.org/?DOI=C8CP06102E
Publisher Site
http://dx.doi.org/10.1039/c8cp06102eDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
3 Reads

THz spectroscopy of weakly bound cluster molecules in solid para-hydrogen: a sensitive probe of van der Waals interactions.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Department of Chemistry, Technical University of Denmark, Kemitorvet 206, 2800 Kgs. Lyngby, Denmark.

The present work demonstrates that 99.9% enriched solid para-H2 below 3 K provides an excellent inert and transparent medium for the exploration of large-amplitude intermolecular vibrational motion of weakly bound van der Waals cluster molecules in the THz spectral region. THz absorption spectra have been generated for CO2/H2O and CS2/H2O mixtures embedded in enriched solid para-H2 and numerous observed transitions associated with large-amplitude librational motion of the weakly bound binary CO2H2O and CS2H2O van der Waals cluster molecules have been assigned together with tentative assignments for the ternary CS2(H2O)2 system. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05060kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Coupling effect of van der Waals, centrifugal, and frictional forces on a GHz rotation-translation nano-convertor.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Research School of Engineering, The Australian National University, ACT 2601, Australia.

A nano rotation-translation convertor with a deformable rotor is presented, and the dynamic responses of the system are investigated considering the coupling among the van der Waals (vdW), centrifugal and frictional forces. When an input rotational frequency (ω) is applied at one end of the rotor, the other end exhibits a translational motion, which is an output of the system and depends on both the geometry of the system and the forces applied on the deformable part (DP) of the rotor. When centrifugal force is stronger than vdW force, the DP deforms by accompanying the translation of the rotor. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06013dDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Electronic structure of Al, Ga, In and Cu doped ZnO/Cu(111) bilayer films.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Departimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55, 20125 Milano, Italy.

The effect of doping with group-III metals (Al, Ga and In) and Cu free standing and Cu(111) supported ZnO bilayer films has been investigated computationally by using the DFT+U method including dispersion contributions. The changes in the electronic properties of doped ZnO and ZnO/Cu(111) films have been tested by adsorbing CO probe molecules. The replacement of a lattice Zn ion in a free-standing ZnO bilayer by a group-III element generates an extra electron whose distribution depends on the dopant. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06717aDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Faculty of Physical Sciences, University of Iceland, 107 Reykjavík, Iceland and Dept. of Energy Conversion and Storage, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.

Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06702cDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576.

We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for periodic systems and small molecules but does not improve over the second-order expansion (the Thomas-Fermi term plus one-ninth of the von Weizsäcker term). Linear fitting of the expansion coefficients somewhat improves on the formal expansion. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06433dDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Detailed benchmark ab initio mapping of the potential energy surfaces of the X + CH [X = F, Cl, Br, I] reactions.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.

We investigate three reaction pathways of the X + C2H6 [X = F, Cl, Br, I] reactions: H-abstraction, methyl-substitution, and H-substitution, with the latter two proceeding via either Walden-inversion or front-side-attack mechanisms. We report classical and adiabatic relative energies of unprecedented accuracy for the corresponding stationary points of the reaction potential energy surfaces (PESs) by augmenting the CCSD(T)-F12b/aug-cc-pVQZ energies by core-correlation, post-CCSD(T) and spin-orbit corrections. Taking these correction terms into account turns out to be essential to reach subchemical, i. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06445hDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 A' states of LiFH.

Phys Chem Chem Phys 2018 Dec 7. Epub 2018 Dec 7.

Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.

An analytic quasi-diabatic representation of ab initio electronic structure data is key to the accurate quantum mechanical description of non-adiabatic chemical processes. In this work, a general neural network (NN) fitting procedure is proposed to generate coupled quasi-diabatic Hamiltonians (Hd) that are capable of representing adiabatic energies, energy gradients, and derivative couplings over a wide range of geometries. The quasi-diabatic representation for LiFH is used as a testing example. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06598eDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Contents list.

Authors:

Phys Chem Chem Phys 2018 Dec;20(48):30061-30075

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp91938kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

The nature of binding of quinolate complex on the surface of ZnS quantum dots.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati-781039, Assam, India. and Centre for Nanotechnology, Indian Institute of Technology Guwahati, Guwahati-781039, Assam, India.

We report that the Z-type binding rather than X-type binding was favored when 8-hydroxyquinoline (HQ) reacted with presynthesized ZnS quantum dots (Qdots) to form surface zinc quinolinate complexes having a preferred stoichiometry of 1 : 2 (surface Zn2+ : HQ). Importantly, the higher solubility in polar solvents and high desorption coefficient (following Langmuir binding isotherm) of HQ-treated ZnS Qdot in DMSO solvent compared with those in methanol clearly indicated the favorable Z-type binding of HQ and thus the formation of surface octahedral ZnQ2 complex. Furthermore, the characteristics peaks in the 1H-nuclear magnetic resonance (NMR) spectrum of the desorbed species and the ligand density calculation of the surface complex (formed due to the reaction between HQ and ZnS Qdot) supported the octahedral ZnQ2 complex formation. Read More

View Article

Download full-text PDF

Source
http://xlink.rsc.org/?DOI=C8CP06235H
Publisher Site
http://dx.doi.org/10.1039/c8cp06235hDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
2 Reads

Inside back cover.

Authors:

Phys Chem Chem Phys 2018 Dec;20(48):30543

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp91939aDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Inside front cover.

Authors:

Phys Chem Chem Phys 2018 Dec;20(48):30060

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp91937bDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

π-Hydrogen bonding and aromaticity: a systematic interplay study.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Department of Chemistry, Shiraz University of Technology, Shiraz 71555-313, Iran.

Quantum DFT calculations, corrected for long-range interactions, have been carried out on complex models formed between HF as a proton donor and 2-methylene-2H-indene derivatives as proton acceptors. Using various exocyclic X substitutions, mutual effects of the aromaticity and the strength of the resulting π-hydrogen bond (after its evaluation by AIM methodology) have been investigated. The results show that the aromaticity of 6-membered rings and the hydrogen bond strength increase upon increasing the electron-donating character of the X-substituents. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp07003bDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Correction: Comment on "Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the "Wrong" direction?" by M. Gouverneur, F. Schmidt and M. Schönhoff, Phys. Chem. Chem. Phys., 2018, 20, 7470.

Authors:
Kenneth R Harris

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

School of Physical, Environmental and Mathematical Sciences, The University of New South Wales, Australian Defence Force Academy, PO Box 7916, Canberra BC, ACT 2610, Australia.

Correction for 'Comment on "Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the "Wrong" direction?" by M. Gouverneur, F. Schmidt and M. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp91941kDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Back cover.

Authors:

Phys Chem Chem Phys 2018 Dec;20(48):30544

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp91940bDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)]Cl.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Département de Chimie Physique, Université de Genève, Quai E. Ansermet 30, CH-1211 Genève 4, Switzerland.

We report a detailed ab initio molecular dynamics (AIMD) study of the structural and vibrational properties of aqueous [Fe(tpy)2]2+ (tpy = 2,2':6',2''-ter-pyridine) in the low-spin (LS) and high-spin (HS) states, which extends our previous work on aqueous [Fe(bpy)3]2+ (bpy = 2,2'-bipyridine) [L. M. Lawson Daku and A. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06671jDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Front cover.

Authors:

Phys Chem Chem Phys 2018 Dec;20(48):30059

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp91936dDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

The influence of cholesterol on melittin lipidation in neutral membranes.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Chemistry Department, Durham University, South Road, Durham, DH1 3LE, UK.

The effects of cholesterol on the process of intrinsic lipidation, whereby an acyl chain is transferred from a lipid as donor to a membrane-associated acceptor molecule, have been explored using melittin as the acceptor. Membranes comprising lipids with saturated acyl chains (1,2-dipalmitoyl sn-glycero-3-phosphocholine, DPPC; 1,2-dimyristoyl sn-glycero-3-phosphocholine, DMPC) yielded no acyl transfer, whereas membranes composed of lipids with unsaturated acyl chains (1,2-dioleoyl sn-glycero-3-phosphocholine, DOPC; 1-palmitoyl-2-oleoyl sn-glycero-3-phosphocholine, POPC) produced detectable lipidation activity. For all lipids, inclusion of cholesterol led to a significant increase in lipidation activity, with the greatest effect observed for 20 mol% cholesterol in POPC. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06661bDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Mesoscopic simulation study on the structural transition of comb-shaped block copolymer lamellae on chemically patterned substrates: from vertical to lateral.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

School of Chemistry and Chemical Engineering, Sichuan University of Arts and Science, Dazhou, Sichuan 635000, P. R. China.

Directed self-assembly of polymers on chemically homogeneous and heterogeneous patterns is of considerable interest for nanolithography and nanofluidic devices. By employing dissipative particle dynamics (DPD) technology, we explore the nanoscale phase separation of comb-like block copolymers (CBCPs) confined at chemically homogeneous and heterogeneous substrates. Herein, the geometric and energetic influences of striped substrates on the microphases are firstly studied using various geometries of annular stripes for the heterogeneous substrates. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06317fDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Atomically thin NiB monolayer: a robust Dirac material.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA.

Two-dimensional (2D) Dirac materials have attracted extensive research interest due to their high carrier mobility and ballistic charge transport, and they hold great promise for next-generation nanoscale devices. Here, we report a computational discovery of a stable 2D Dirac material, an NiB6 monolayer, which is identified by an extensive structure search, and its dynamic and thermal stabilities are confirmed by phonon and ab initio molecular dynamics (AIMD) simulations. This monolayer structure possesses anisotropic elastic properties with a Young's modulus of 189 N m-1, which is higher than that of phosphorene or silicene. Read More

View Article

Download full-text PDF

Source
http://xlink.rsc.org/?DOI=C8CP05778H
Publisher Site
http://dx.doi.org/10.1039/c8cp05778hDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018
1 Read
4.493 Impact Factor

Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ Edinburgh, UK.

The choice of ab initio electronic structure method is an important factor in determining the fidelity of nonadiabatic dynamics simulations. We present an in-depth comparison of two simulations of photodissociation in the CS2 molecule following excitation to the 11B2 state. The simulations account for nonadiabatic and spin-orbit coupling, and are performed using the SHARC surface-hopping approach combined with state-averaged SA8-CASSCF(8,6)/SVP and SA8-CASSCF(10,8)/SVP ab initio calculations, with additional reference calculations at the MRCI(14,10)/aug-cc-pvTZ level. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05693eDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

How the methyl group position influences the ultrafast deactivation in aromatic radicals.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Paul Scherrer Institute, CH-5232 Villigen-PSI, Switzerland.

Excited xylyl (methyl-benzyl) radical isomers have been studied by femtosecond time-resolved photoelectron spectroscopy and mass spectrometry. Depending on the substitution we find different deactivation channels after excitation into the D3(2A'') state (310 nm, 4 eV). While the ortho and para isomer exhibit deactivation rates similar to the benzyl radical, meta-xylyl sticks out and depletes twice as fast into the vibrationally hot ground state. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp06087hDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018

Swelling behaviour of core-shell microgels in HO, analysed by temperature-dependent FTIR spectroscopy.

Phys Chem Chem Phys 2018 Dec 12. Epub 2018 Dec 12.

Physical and Biophysical Chemistry, Department of Chemistry, Bielefeld University, Universitätsstr. 25, 33615 Bielefeld, Germany.

Stimuli-responsive microgels are colloidal particles and promising candidates for applications such as targeted drug delivery, matrices for catalysts, nanoactuators and smart surface coatings. To tailor the response, the architecture of microgels is of paramount importance with respect to these applications. Statistical copolymer microgels based on N-isopropylmethacrylamide (NiPMAM) and N-n-propylacrylamide (NnPAM) show a cooperative phase transition leading to a collapse at a specific temperature. Read More

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp05911jDOI Listing

Still can't find the full text of the article?

We can help you send a request to the authors directly.
December 2018