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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/30014557/density-functional-characterization-of-the-4f-relevant-electronic-transitions-of-lanthanide-doped-lu2o3-luminescence-materials
#1
Junling Meng, Lifang Zhang, Fen Yao, Xiaojuan Liu, Jian Meng, Hongjie Zhang
The present work systematically reports a theoretical study on trivalent-lanthanide-substituted luminescence materials of Lu2O3:Ln (Ln = Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) by using first-principles calculations based on the Coulomb-corrected density functional theory (DFT+U). Here, a large scale calculations of electronic structure are carried out with the goal of pinpointing the 4f-relevant electronic transition rule and optical features of Lu2O3:Ln system. A characteristic double "zigzag" pattern for Ln3+ and Ln2+ energy levels is figured out...
July 16, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/30009442/experimental-and-theoretical-investigations-of-the-electrochromic-azobenzene-and-3-4-ethylenedioxythiophene-based-electrochemically-formed-polymeric-semiconductor
#2
Mindaugas Gicevicius, Gintautas Bagdziunas, Yasin Abduloglu, Almira Ramanaviciene, Tugba Soganci, Ogun Gumusay, Metin Ak, Arunas Ramanavicius
Electrochromic material based on electrochemically deposited azobenzene and 3,4-ethylenedioxythiophene semiconducting layer was electrochemically deposited on indium thin oxide modified glass based electrode. Chemical synthesis of the azobenzene and 3,4-ethylenedioxythiophene-based chromophores (DAE) and electrochemical formation of its corresponding polymer (pDAE) has been reported. Electrochromic properties of the synthesized polymer pDAE were investigated by electrochemical and spectroelectrochemical methods...
July 16, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/30004177/the-influence-of-carbosilane-nanosegregation-on-the-dynamics-in-de-vries-type-liquid-crystals
#3
Carsten Müller, Christopher Schubert, Robert P Lemieux, Frank Gießelmann
The mesogens QL32-6, QL33-6 and QL-34-6 contain 5-phenylpyrimidine cores and terminal nanosegregating carbosilane end groups of different lengths and are known to exhibit `de Vries-type´ properties of varying strength. We report a systematic study of the influence of the nanosegregating sublayer on the dynamics and rotational viscosities of the collective modes in the smectic A* (SmA*) and smectic C* (SmC*) phase using dielectric spectroscopy. It was found that the dynamics of the Goldstone mode corresponding to phase angle fluctuations are almost not affected while the relaxation time and rotational viscosity of the soft mode are influenced by the degree of nanosegregation...
July 13, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/30004167/smart-materials
#4
EDITORIAL
Andreas Lendlein, Yujun Feng, Dirk W Grijpma, Yuanjin Zhao
No abstract text is available yet for this article.
July 13, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/30003638/chalcogen-bonding-in-protein-ligand-complexes-pdb-survey-and-quantum-mechanical-calculations
#5
Kristian Kříž, Jindřich Fanfrlík, Martin Lepšík
A chalcogen bond is a nonclassical noncovalent interaction which can stabilise small-molecule crystals as well as protein structures. Here, we systematically explore the stabilising potential of chalcogen bonding in protein-ligand complexes in the Protein Data Bank (PDB). We have found that a large fraction (23 %) of complexes with a S/Se-containing ligand feature close S/Se⋅⋅⋅O/N/S contacts. Eleven non-redundant representative potential S/Se⋅⋅⋅O chalcogen-bond motifs were selected and truncated to model systems and seven more model systems were prepared by S-to-Se substitution...
July 13, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/30003635/in-situ-tracking-of-organic-reactions-at-the-vapor-liquid-interfaces-of-ionic-liquids
#6
Yuting Song, Feng Huo, Yi Jiang, Suojiang Zhang, Shimou Chen
The molecular structures of ionic liquids at interfaces play a crucial role in determining their chemical activities in applications. In situ X-ray photoelectron spectroscopy (XPS) was used to track the evolution of X-ray irradiation-induced chemical reactions in a series of ionic liquids ([Cnmim][AuCl4]; n = 4, 6, 8, 10) on the Si (111) single-crystal surface. Analyses of microstructure and chemical bonding based on the XPS results indicated that reactions occurred at the vapor/liquid interfaces of the ionic liquids...
July 12, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29999251/fluorophobic-effect-promoting-lamellar-self-assembly-of-donor-acceptor-dyes
#7
Johannes Christian Haenle, Yannick Stöckl, Robert Forschner, Elena Haenle, Sabine Laschat
To combine liquid crystalline and linear optical properties in the same molecule, the fluorophobic effect was probed for the first time in donor acceptor dyes. Thus, a series of mono-, bi-, and tricyclic donor acceptor dyes with 1H,1H-perfluorinated alkyl chains of different lengths as donor units and nitrile, malononitrile or barbiturate as acceptor units was synthesized in 5 steps and 1.4 - 6.6 % overall yield. UV/Vis and fluorescence spectroscopy, cyclic voltammetry and DFT calculations revealed that absorption and emission maxima, Stokes shifts and LUMO energies were mainly governed by the chromophore size and acceptor strengths...
July 12, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29995333/picturing-the-membrane-assisted-choreography-of-cytochrome-p450-with-lipid-nanodiscs
#8
Carlo Barnaba, Ayyalusamy Ramamoorthy
Cytochrome P450, a family of monooxygenase enzymes, is organized as a catalytic metabolon, and requires enzymatic partners as well as environmental factors that tune its complex dynamic activity. P450 and its reducing counterparts are membrane-bound proteins which are believed to dynamically interact to form functional complexes. Increasing experimental evidence signifies the role(s) of protein-lipid interactions in P450's catalytic function and efficiency. The challenges posed by the membrane have severely limited high-resolution understanding of the molecular interfaces of these interactions...
July 11, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29993169/effects-of-electric-fields-on-multiple-exciton-generation
#9
Mohammad Kazem Moravvej-Farshi, Mahdi Gordi, Hamidreza Ramezani
Unique properties of lead chalcogenides have enabled multiple exciton generation (MEG) in their nanocrystals that can be beneficial in enhancing the efficiency of the third generation solar cells. Although the intrinsic electric field plays an imperative role in a solar cell, its effect on the multiple exciton generation (MEG) has been overlooked, so far. Using EOM-CCSD as a many-body approach, we show that any electric field can affect the absorptivity spectra of the lead chalcogenide nanocrystals (Pb4Te4, Pb4Se4, and Pb4S4)...
July 11, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29992730/unveiling-photophysical-property-of-boron-heptaaryldipyrromethene-derivatives
#10
Chunyu Liu, Xue Zhang, Xiumei Pan, Guochun Yang
Increased interest has been devoted to the discovery of multifunctional material with desirable properties, as continuous performance enhancement of various devices mainly depends on high-performance material. Now, density functional theory has become a powerful tool to design new material and rationalize experimental observation. In this work, we explored the photophysical property origin of chiral boron heptaaryldipyrromethene (heptaaryl-BODIPY) with charming optoelectronic properties. At the same time, we designed the other five compounds on the basis of heptaaryl-BODIPY...
July 11, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29992736/mechanical-cooperativity-in-dna-cruciform-structures
#11
Shankar Mandal, Sangeetha Selvam, Yunxi Cui, Mohammed Enamul Hoque, Hanbin Mao
Unlike short-range chemical bonds that maintain chemical properties of a biological molecule, long-range mechanical interactions determine mechanochemical properties of molecules. Limited by experimental approaches, however, direct quantification of such mechanical interactions is challenging. Using magneto-optical tweezers, herein we found torque can change the topology and mechanochemical property of DNA cruciform, a naturally occurring structure consisting of two opposing hairpin arms. Both mechanical and thermodynamic stabilities of DNA cruciforms increase with torque, which have been attributed to the topological coupling between DNA template and the cruciform...
July 10, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29989285/fret-based-solid-state-luminescent-sensor-for-glyphosate-using-calixarene-grafted-ruthenium-ii-bipyridine-doped-silica-nanoparticle
#12
Bosco Christin Maria Arputham Ashwin, Chokalingam Saravanan, Thambusamy Stalin, Paulpandian Muthu Mareeswaran, Seenivasan Rajagopal
A calixarene functionalized luminescent nanoparticle was successfully fabricated for the FRET based selective and sensitive detection of organophosphorus pesticide, Glyphosate (GP). The p-tert-butylcalix[4]arene was grafted over the surface of [Ru(bpy)3]2+ incorporated SiNps to produce self-assembled nanosensors (RSC). The FRET was switched on in the presence of GP by means of energy transfer due to the binding with p-tert-butylcalix[4]arene grafted on the surface of RSC. The FRET efficiency of GP-RSC system was increased gradually with the addition of GP...
July 10, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29978943/kinetics-of-reversible-protonation-of-transient-neutral-guanine-radical-in-neutral-aqueous-solution
#13
Olga Morozova, Natalya Fishman, Alexandra Yurkovskaya
Time-resolved chemically induced dynamic nuclear polarization (TR-CIDNP) is applied to follow transformation of the short-lived neutral guanine radical into a secondary guanine radical by its protonation, presumably at position N7. In the initial step the photoreaction of guanosine-5'-monophosphate (GMP) with triplet excited 3,3',4,4'-tetracarboxy benzophenone (TCBP) leads to formation of the neutral radical G(-Н)*. The evidence of the radical conversion is based on the inversion of CIDNP sign for TCBP and GMP protons on the microsecond timescale as a result of the change in magnetic resonance parameters in the pairs of TCBP and GMP radicals due to structural changes of the GMP radical...
July 6, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29972630/new-evidences-about-conformational-equilibrium-in-ammonium-tfsi-ionic-liquids-the-x-ray-scattering-patterns-of-tmha-and-tmpa-tfsi-interpreted-with-molecular-dynamics-simulations
#14
Lorenzo Gontrani, Francesco Trequattrini, Oriele Palumbo, Luigi Bencivenni, Annalisa Paolone
The X-Ray scattering patterns of the two ionic liquids, N-trimethyl-N-propylammonium bis(trifluoromethanesulfonyl)imide (TMPA-TFSI) and N-trimethyl-N-hexylammonium bis(trifluoromethanesulfonyl)imide (TMHA-TFSI), sharing a common anion and differing in the length of the alkyl chain of the cation, were measured at room temperature. Molecular dynamics calculations supported the interpretation of the data. The two force field models, GAFF and DLPOLY 4, were adopted to simulate the scattering patterns. Both of them are able to reproduce the main peaks of the experimental data; however, the DPOLY model seems to better reproduce the finer details...
July 4, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29971926/practical-guidelines-for-shell-isolated-nanoparticle-enhanced-raman-spectroscopy-of-heterogeneous-catalysts
#15
Thomas Hartman, Caterina Wondergem, Bert Marc Weckhuysen
Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy (SHINERS) has proven itself as a useful characterization tool for heterogeneous catalysis research. The advantage of SHINERS lies in studying surface reactions on solid catalysts, including the detection of reactants, intermediates and products, in real time. However, due to the extremely strong local electric fields, minor amounts of contaminants can already have a big impact on the quality and interpretation of the spectroscopic data obtained. Often, a large part of the organic fingerprint region (1100-1700 cm 1) is omitted from SHINER spectra as this is not the main region of interest...
July 3, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29964314/theoretical-estimation-of-optimal-parameters-for-maximum-fluorescence-under-pulsed-excitation
#16
Arijit Kumar De, Meghanad Kayanattil
We present a detailed theoretical study on choosing optimum excitation parameters for maximizing fluorescence yield. Using a model system, we show how the time-averaged emission (fluorescence) is modulated as the excitation conditions are changed from continuous wave excitation to pulsed excitation with various combinations of pulse widths and pulse repetition-rates for the same time-averaged excitation intensity. We conclude that, depending on the excitation intensity, different pulse parameters are required for generating maximum fluorescence output...
July 2, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29956438/proton-spin-lattice-relaxation-in-organic-molecular-solids-polymorphism-and-the-dependence-on-sample-preparation
#17
Peter A Beckmann, Jamie Ford, William P Malachowski, Andrew R McGhie, Curtis E Moore, Arnold L Rheingold, Gilbert J Sloan, Steven T Szewczyk
We report solid-state nuclear magnetic resonance 1 H spin-lattice relaxation, single-crystal X-ray diffraction, powder X-ray diffraction, field emission scanning electron microscopy, and differential scanning calorimetry in solid samples of 2-ethylanthracene (EA) and 2-ethylanthraquinone (EAQ) that have been physically purified in different ways from the same commercial starting compounds. The solid-state 1 H spin-lattice relaxation is always non-exponential at high temperatures as expected when CH3 rotation is responsible for the relaxation...
June 28, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29947036/ultra-bright-rhodamines-with-sulfobutylether-%C3%AE-cyclodextrin-a-viable-supramolecular-dye-laser-in-aqueous-medium
#18
Raman Khurana, Sandeep Agarwalla, G Sridhar, Nilotpal Barooah, Achikanath C Bhasikuttan, Jyotirmayee Mohanty
Although aqueous dye lasers are much sought after, they have been of no practical use, as laser dyes show a strong tendency for aggregation in water, thus diminishing their optical output. Contributing towards this shortcoming, we studied the noncovalent interactions of two prominent laser dyes, namely, rhodamine 6G and rhodamine B, with a water soluble macrocyclic host, sulfobutylether-β-cyclodextrin (SBE7 βCD). Spectral changes in the absorption and fluorescence behavior of dyes in presence of the SBE7 βCD host indicated adequate complex formation between dye and host (K∼104  M-1 )...
June 27, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29944205/monolayer-aste-_-2-stable-robust-metal-in-2d-1d-and-0d
#19
Sabuhi Badalov, Ali Kandemir, Hasan Sahin
The structural, phononic, and electronic properties of the monolayer structures of AsTe$_{2}$ are characterized by performing density functional theory calculations. Total energy optimization and phonon calculations reveal that single layers of the 2H-AsTe$_{2}$ and 1T-AsTe$_{2}$ phases form dynamically stable crystal structures. Electronic structure analysis also shows that both 2H and 1T phases have nonmagnetic metallic character. It is also predicted that the metallic nature of the ultra-thin both 2H-AsTe$_{2}$ and 1T-AsTe$_{2}$ structures remain unchanged even under high biaxial strain values...
June 26, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29944200/complexes-of-crown-ether-macrocyles-with-methyl-guanidinium-insights-into-the-capture-of-charge-in-peptides
#20
Juan Ramon Aviles-Moreno, Giel Berden, Jos Oomens, Bruno Martinez-Haya
Crown ethers are well known as modulating agents of protein function and interactions. The action of crown ethers is driven by an alteration of the charged moieties of proteins through the capping of cationic amino acid side chains. This study evaluates the conformational features involved in the binding of crown ethers to the side chain of arginine. For this purpose, isolated complexes of methyl guanidinium with 12-crown-4 and 18-crown-6 are characterized with infrared action vibrational spectroscopy and quantum chemical computations...
June 26, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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