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Immobilization of arrestin-3 on different biosensor platforms for evaluating GPCR binding.

Saziye Yorulmaz Avsar, Larisa E Kapinos, Cora-Ann Schoenenberger, Gebhard F X Schertler, Jonas Mühle, Benoit Meger, Roderick Y H Lim, Martin K Ostermaier, Elena Lesca, Cornelia G Palivan,

G protein-coupled receptors (GPCRs) are a large and ubiquitous family of membrane receptors of great pharmacological interest. Cell-based assays are the primary tool for assessing GPCR interactions and activation but their design and intrinsic complexity limit their application. Biosensor-based assays that directly and specifically report GPCR-protein binding (e.g. arrestin or ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Coherent manipulation of the internal state of ultracold 87Rb133Cs molecules with multiple microwave fields.

Jacob A Blackmore, Philip D Gregory, Sarah L Bromley, Simon L Cornish,

We explore coherent multi-photon processes in 87Rb133Cs molecules using 3-level lambda and ladder configurations of rotational and hyperfine states, and discuss their relevance to future applications in quantum computation and quantum simulation. In the lambda configuration, we demonstrate the driving of population between two hyperfine levels of the rotational ground ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Temperature gradient-driven motion and assembly of two-dimensional (2D) materials on the liquid surface: a theoretical framework and molecular dynamics simulation.

Yongshuai Wen, Qingchang Liu, Yongshou Liu,

The motion of two-dimensional (2D) materials on the liquid surface can be controlled by a pre-set temperature gradient. We propose a conceptual design of driving a graphene sheet on the water surface with a temperature gradient and demonstrate that both the velocity and orientation of the motion can be controlled ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Disorder-order and order-order phase transformations in Ta5C4 phases predicted using the evolutionary algorithm and symmetry analysis.

M G Kostenko, A I Gusev, A V Lukoyanov,

A search for stable ordered phases in the nonstoichiometric cubic tantalum carbide TaC0.8 has been performed by use of the evolutionary algorithm and symmetry analysis. Four stable Ta5C4 superstructures with tetragonal, monoclinic, orthorhombic, and triclinic symmetry have been predicted for the first time. The DOS values of these Ta5C4 superstructures ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Prediction of two-dimensional ferromagnetic ferroelectric VOF2 monolayer.

Hai-Peng You, Ning Ding, Jun Chen, Shuai Dong,

Nowadays, designing and searching for materials with multiple functional characteristics are the keys to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be applied in highly integrated magnetoelectric devices, such as high-density non-volatile memories. Here, we predict a two-dimensional material, VOF2 monolayer, to possess ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum.

Jon Austad, Alex Borgoo, Erik I Tellgren, Trygve Helgaker,

We investigate the helium dimer in strong magnetic fields, focusing on the spectrum of low-lying electronic states and their dissociation curves, at the full configuration-interaction level of theory. To address the loss of cylindrical symmetry and angular momentum as a good quantum number for nontrivial angles between the bond axis ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields.

Florian Hampe, Niklas Gross, Stella Stopkowicz,

Coupled-cluster as well as equation-of-motion coupled-cluster methods play an important role whenever high accuracy is warranted. Concerning excitation energies, consideration of triple excitations is typically required to reach an accuracy better than 0.1-0.3 eV. In the context of strong magnetic fields such accuracy is needed for the prediction of spectra ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Spotting aged dyes on paper with SERS.

Alfonso Zoleo, Cecilia Rossi, Giovanna Poggi, Marta Rossi, Moreno Meneghetti, Piero Baglioni,

Surface enhanced Raman spectroscopy (SERS) is a highly sensitive technique for the non- or minimally invasive identification of molecules at very low concentrations. In this work, SERS is exploited using naked laser-ablated gold nanoparticles (AuNPs) for the detection of dyes on artificially aged paper inked with a ballpoint pen. Although ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Anharmonic coupling behind vibrational spectra of solvated ammonium: lighting up overtone states by Fermi resonance through tuning solvation environments.

Chih-Kai Lin, Qian-Rui Huang, Jer-Lai Kuo,

Studies on the vibrational spectra of various ammonium-centered clusters under different solvation environments have raised interest over the last thirty years. The gas-phase infrared photodissociation spectroscopy (IRPD) experiments showed that these NH4+Xn clusters exhibit rich spectral features from 2600 to 3400 cm-1. In this work, we have simulated the vibrational ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles.

Maryam S Sadeghi, Mohammad Reza Moghbeli, William A Goddard,

In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer?

Milica Feldt, Carlos Martín-Fernández, Jeremy N Harvey,

We use a variety of computational methods to characterize and compare the hydrogen atom transfer (HAT) and epoxidation reaction pathways for oxidation of cyclohexene by an iron(iv)-oxo complex. Previous B3LYP calculations have led to predictions that both alcohol (from the HAT route) and epoxide should be formed in similar amounts, ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Chemical short-range order in derivative Cr-Ta-Ti-V-W high entropy alloys from the first-principles thermodynamic study.

Damian Sobieraj, Jan S Wróbel, Tomasz Rygier, Krzysztof J Kurzydłowski, Osman El Atwani, Arun Devaraj, Enrique Martinez Saez, Duc Nguyen-Manh,

The development of high-entropy alloys (HEAs) focuses on exploring compositional regions in multi-component systems with all alloy elements in equal or near-equal atomic concentrations. Initially it was based on the main idea that high mixing configurational entropy contributions to the alloy free energy could promote the formation of a single ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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NMR investigations on binding and dynamics of imidazolium-based ionic liquids with HEWL.

R Ravikanth Reddy, Jithender G Reddy, B V N Phani Kumar,

Molecular level insights on protein-ionic liquid (P-IL) interactions are beneficial for assessing protein stability, binding and dynamics. In the present work, interactions of ILs, namely, 1-butyl 3-methylimidazolium methyl sulfate (IL1), 1-butyl 3-methylimidazolium octyl sulfate (IL2) and 1-butyl 3-methylimidazolium chloride (IL3) with hen egg white lysozyme (HEWL) protein were investigated using ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Understanding the luminescence properties of Cu(I) complexes: a quantum chemical perusal.

Nora Lüdtke, Jelena Föller, Christel M Marian,

Electronic structures and excited-state properties of Cu(i) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods. The computational protocol employs density functional-based methods for geometry optimizations and vibrational analyses including solvent effects through continuum models. Excitation energies, spin-orbit couplings and luminescence properties are evaluated ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Nanostructures in various Au ion-implanted ZnO facets modified using energetic O ions.

A Macková, A Jagerová, P Malinský, M Cutroneo, J Flaks, P Nekvindová, A Michalcová, V Holý, T Košutová,

Noble metal nanoparticles dispersed in semiconductors, mainly in ZnO, have been intensively investigated. Au dispersion and possible precipitation as well as damage growth were studied in ZnO of various orientations, a-plane (112[combining macron]0) and c-plane (0001), using 1 MeV Au+-ion implantation with an ion fluence of 1.5 × 1016 cm-2 ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Strikingly different molecular organization and molecular order of tetracatenar mesogens in columnar mesophases revealed by XRD and 13C NMR.

M Guruprasad Reddy, Nitin P Lobo, Arun Roy, K V Ramanathan, T Narasimhaswamy,

For a successful design of functional mesogens, it is paramount to understand factors that contribute to molecular organisation such as molecular shape, the non-covalent interactions of the constituent moieties as well as nanosegregation of incompatible molecular parts. In this study on four tetracatenar mesogens, we show that by a slight ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Comparative analysis of ethanol dynamics in aqueous and non-aqueous solutions.

Ivo Jukić, Martina PoŽar, Bernarda Lovrinčević,

In this study, we compare the results for vibrational, reorientational and hydrogen bond dynamics of ethanol in water and in hexane across the whole concentration range. Water and hexane are both commonly used as solvents, but so far, it has been unclear to what extent they modify the solute dynamics. ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Structures, electronic properties, and superconductivities of alkaline-earth metal-doped phenanthrene and charge transfer characteristics of metal-doped phenanthrene.

Lei Gao, Guo-Hua Zhong, Hai-Qing Lin,

To find potential alkaline-earth metal-doped aromatic superconductors and clarify the origin of superconductivity in metal-doped phenanthrene (PHN) systems, we have systematically investigated the crystal and electronic structures of bivalent metal (Mg, Ca, Sr and Ba)-doped PHNs by first-principles calculations. The results show that only Ba1.5PHN can satisfy the conditions of ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Effects of surface and shear forces on nano-confined smectic-A liquid crystals studied by X-ray diffraction.

Masashi Mizukami, Noboru Ohta, Kazuhito Tomita, Takuya Yanagimachi, Yuuta Shibuya, Naoto Yagi, Kazue Kurihara,

The orientational behavior of a smectic-A liquid crystal (4-cyano-4'-octylbiphenyl, 8CB) confined between mica surfaces as well as between silica surfaces with a nanometer scale thickness was investigated by synchrotron X-ray diffraction measurement. The crystallographic axes of two confining mica sheets were adjusted parallel to each other to induce the preferential ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy.

Denilson Mendes de Oliveira, Samual R Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, Dor Ben-Amotz, Pavel Jungwirth, Elise Duboué-Dijon,

In spite of the biological importance of the binding of Zn2+, Ca2+, and Mg2+ to the carboxylate group, cation-acetate binding affinities and binding modes remain actively debated. Here, we report the first use of Raman multivariate curve resolution (Raman-MCR) vibrational spectroscopy to obtain self-consistent free and bound metal acetate spectra ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Modulation of the adsorption chemistry of a precursor in atomic layer deposition to enhance the growth per cycle of a TiO2 thin film.

Yeonchoo Cho, Sang Hyeon Kim, Byung Seok Kim, Youngjin Kim, Woojin Jeon,

Atomic layer deposition (ALD) has scarcely been utilized in large-scale manufacturing and industrial processes due to its low productivity, even though it possesses several advantages for improving the device performance. The major cause of its low productivity is the slow growth rate, which is determined by the amount of chemisorbed ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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The accuracy challenge of the DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis.

Alexander A Kolganov, Anton A Gabrienko, Ivan Yu Chernyshov, Alexander G Stepanov, Evgeny A Pidko,

The influence of the model and method choice on the DFT predicted 13C NMR chemical shifts of zeolite surface methoxide species has been systematically analyzed. Twelve 13C NMR chemical shift calculation protocols on full periodic and hybrid periodic-cluster DFT calculations with varied structural relaxation procedures are examined. The primary assessment ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Effects of paramagnetic fluctuations on the thermochemistry of MnO(100) surfaces in the oxygen evolution reaction.

Sangmoon Yoon, Kyoungsuk Jin, Sangmin Lee, Ki Tae Nam, Miyoung Kim, Young-Kyun Kwon,

We investigated the effects of paramagnetic (PM) fluctuations on the thermochemistry of the MnO(100) surface in the oxygen evolution reaction (OER) using the "noncollinear magnetic sampling method plus U" (NCMSM+U). Various physical properties, such as the electronic structure, free energy, and charge occupation, of the MnO(100) surface in the PM ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Use of confocal Raman microscopy to characterise ethyl cyanoacrylate adhesive depth curing.

Kevin Raheem, John Cassidy, Anthony Betts, Bernard Ryan,

In situ spatial temporal measurement of monomer conversion during adhesive bondline curing remains a challenging area. The aim of this work was to demonstrate the effectiveness of using confocal Raman microscopy in a specially configured experimental set-up, as a versatile tool for measuring monomer concentration changes as a function of ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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[email protected], [email protected], [email protected], and [email protected]: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes.

Alvaro Muñoz-Castro, R Bruce King,

Thorium encapsulated metallofullerenes (Th-EMFs) with external C76, C80, C82, and C86 cages have been synthesized, with the 13C-NMR spectrum recorded for [email protected] Here, we explore computationally the chemical bonding, NMR and spherical aromaticity of [email protected] and related thorium-encapsulated metallofullerenes. Our results show that these Th-EMFs are new examples of spherical ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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