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https://www.readbyqxmd.com/read/28813143/effect-of-structure-and-disorder-on-the-charge-transport-in-defined-self-assembled-monolayers-of-organic-semiconductors
#1
Thomas Schmaltz, Bastian Gothe, Andreas Krause, Susanne Leitherer, Hans-Georg Steinrück, Michael Thoss, Timothy Clark, Marcus Halik
Self-assembled monolayer field-effect transistors (SAMFETs) are not only a promising new type of organic electronic device but also allow uniquely detailed analyses of structure-property correlations. The influence of the morphology on the charge transport is particularly pronounced, due to the confined monolayer of 2D-π-stacked organic semiconductor molecules. The morphology, in turn, is governed by relatively weak van-der-Waals interactions and is thus prone to dynamic structural fluctuations. Accordingly, combining electronic and physical characterization and time-averaged X-ray analyses with the dynamic information available at atomic resolution from simulations, allows us to characterize self-assembled monolayer (SAM-) based devices in unprecedented detail...
August 16, 2017: ACS Nano
https://www.readbyqxmd.com/read/28812944/binding-forces-between-a-novel-schiff-base-palladium-ii-complex-and-two-carrier-proteins-human-serum-albumi-and%C3%AE-lactoglobulin
#2
Somaye Shahraki, Ali Heydari
Ligand binding studies on carrier proteins are crucial in determining the pharmacological properties of drug candidates. Here, a new palladium(II) complex was synthesized and characterized. The in vitro binding studies of this complexwith two carrier proteins, human serum albumin (HSA) and β-lactoglobulin (βLG) was investigated by employing biophysical techniques as well as computational modeling. The experimental results showed thatthe Pd(II) complex interacted with two carrier proteins with moderate binding affinity (Kb ~̴ 0...
August 16, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28811470/bias-induced-up-to-100-spin-injection-and-detection-polarizations-in-ferromagnet-bilayer-hbn-graphene-hbn-heterostructures
#3
M Gurram, S Omar, B J van Wees
We study spin transport in a fully hBN encapsulated monolayer-graphene van der Waals heterostructure at room temperature. A top-layer of bilayer-hBN is used as a tunnel barrier for spin-injection and detection in graphene with ferromagnetic cobalt electrodes. We report surprisingly large and bias-induced (differential) spin-injection (detection) polarizations up to 50% (135%) at a positive voltage bias of + 0.6 V, as well as sign inverted polarizations up to -70% (-60%) at a reverse bias of -0.4 V. This demonstrates the potential of bilayer-hBN tunnel barriers for practical graphene spintronics applications...
August 15, 2017: Nature Communications
https://www.readbyqxmd.com/read/28810770/electronic-structures-at-the-interface-between-cupc-and-black-phosphorus
#4
Can Wang, Dongmei Niu, Haipeng Xie, Baoxing Liu, Shitan Wang, Menglong Zhu, Yongli Gao
The electronic structure at the organic-inorganic semiconductor interface of π-conjugated copper phthalocyanine (CuPc) on a black phosphorus (BP) crystal surface is studied with photoemission spectroscopy and density functional theory calculations. From the photoemission spectra, we observe a shift of about 0.7 eV for the highest occupied molecular orbital, which originates from the transition of phase in the organic molecular thin film (from the interface phase to the bulk phase). On the other hand, we find 0...
August 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28810765/high-pressure-studies-on-structural-and-secondary-relaxation-dynamics-in-silyl-derivative-of-d-glucose
#5
Aldona Minecka, Ewa Kamińska, Magdalena Tarnacka, Andrzej Dzienia, Olga Madejczyk, Patrycja Waliłko, Anna Kasprzycka, Kamil Kamiński, Marian Paluch
In this paper, broadband dielectric spectroscopy was applied to investigate molecular dynamics of 1,2,3,4,6-penta-O-(trimethylsilyl)-D-glucopyranose (S-GLU) at ambient and elevated pressures. Our studies showed that apart from the structural relaxation, one well resolved asymmetric secondary process (initially labeled as β) is observed in the spectra measured at p = 0.1 MPa. Analysis with the use of the coupling model and criterion proposed by Ngai and Capaccioli indicated that the β-process in S-GLU is probably a Johari-Goldstein relaxation of intermolecular origin...
August 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28806647/mechanical-reinforcement-of-bioceramics-scaffolds-via-fracture-energy-dissipation-induced-by-sliding-action-of-mos2-nanoplatelets
#6
Cijun Shuai, Hang Sun, Chengde Gao, Pei Feng, Wang Guo, Youwen Yang, Mingchun Zhao, Sheng Yang, Fulai Yuan, Shuping Peng
The inherent brittleness of bioceramics restricts their applications in load bearing implant, although they possess good biocompatibility and bioactivity. In this study, molybdenum disulfide nanoplatelets (MSNPs) were used to reinforce bioceramics (Mg2SiO4/CaSiO3) scaffolds fabricated by selective laser sintering (SLS). The fracture mode of scaffolds was transformed from transgranular to mixed trans- and intergranular. It could be explained that MSNPs could slide easily due to their weak interlayer van der Waals interactions and provide elastic deformation due to their high elastic modulus...
July 20, 2017: Journal of the Mechanical Behavior of Biomedical Materials
https://www.readbyqxmd.com/read/28805397/efficiency-of-launching-highly-confined-polaritons-by-infrared-light-incident-on-a-hyperbolic-material
#7
Siyuan Dai, Qiong Ma, Yafang Yang, Jeremy Rosenfeld, Michael Goldflam, Alex McLeod, Zhiyuan Sun, Trond Andersen, Zhe Fei, Mengkun Liu, Yinming Shao, Kenji Watanabe, Takashi Taniguchi, Mark H Thiemens, Fritz Keilmann, Pablo Jarillo-Herrero, Michael M Fogler, D N Basov
We investigated phonon-polaritons in hexagonal boron nitride - a naturally hyperbolic van der Waals material - by means of the scattering-type scanning near-field optical microscopy. Real-space nano-images we have obtained detail how the polaritons are launched when the light incident on a thin hexagonal boron nitride slab is scattered by various intrinsic and extrinsic inhomogeneities, including sample edges, metallic nanodisks deposited on its top surface, random defects, and surface impurities. The scanned tip of the near-field microscope is itself a polariton launcher whose efficiency proves to be superior to all the other types of polariton launchers we studied...
August 14, 2017: Nano Letters
https://www.readbyqxmd.com/read/28805381/compressibility-anisotropy-and-electronic-properties-of-oxyanionic-hydrates
#8
Dmitry Vasilievich Korabel'nikov, Yuriy N Zhuravlev
The structural and electronic properties of oxyanionic crystalline hydrates, LiNO3•3H2O, LiClO4•3H2O and NaClO4•H2O, have been studied using density functional theory including van der Waals interactions. It is established that the linear compressibility of lithium perchlorate trihydrate is anisotropic (a < c) and positive, while lithium nitrate trihydrate and sodium perchlorate monohydrate demonstrate negative linear compressibility along the b and c- axes, respectively. Deformation of Ow-H•••O hydrogen bonding motifs is correlated with the negative linear compressibility...
August 14, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28805144/a-qm-protein-ligand-investigation-of-anti-psychotic-drugs-with-the-dopamine-d2-receptor-d2r
#9
Ramin Ekhteiari Salmas, Yusuf Serhat Is, Serdar Durdagi, Matthias Stein, Mine Yurtsever
The dopamine D2 Receptor (D2R) is a member of the G-Protein Coupled Receptor (GPCR) family and plays a critical role in neurotransmission activities in the human brain. Dysfunction in dopamine receptor signaling may lead to mental health illnesses such as schizophrenia and Parkinson's disease. D2R is the target protein of the commonly used anti-psychotic drugs such as risperidone, clozapine, aripiprazole, olanzapine, ziprasidone and quetiapine. Due to their significant side effects and nonselective profiles, the discovery of novel drugs has become a challenge for researchers working in this field...
August 14, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28804926/van-der-waals-epitaxial-growth-of-2d-metallic-vanadium-diselenide-single-crystals-and-their-extra-high-electrical-conductivity
#10
Zhepeng Zhang, Jingjing Niu, Pengfei Yang, Yue Gong, Qingqing Ji, Jianping Shi, Qiyi Fang, Shaolong Jiang, He Li, Xiebo Zhou, Lin Gu, Xiaosong Wu, Yanfeng Zhang
2D metallic transition-metal dichalcogenides (MTMDs) have recently emerged as a new class of materials for the engineering of novel electronic phases, 2D superconductors, magnets, as well as novel electronic applications. However, the mechanical exfoliation route is predominantly used to obtain such metallic 2D flakes, but the batch production remains challenging. Herein, the van der Waals epitaxial growth of monocrystalline, 1T-phase, few-layer metallic VSe2 nanosheets on an atomically flat mica substrate via a "one-step" chemical vapor deposition method is reported...
August 14, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28804799/ti2au2c-and-ti3au2c2-formed-by-solid-state-reaction-of-gold-with-ti2alc-and-ti3alc2
#11
H Fashandi, C-C Lai, M Dahlqvist, J Lu, J Rosen, L Hultman, G Greczynski, M Andersson, A Lloyd Spetz, P Eklund
Incorporation of layers of noble metals in non-van der Waals layered materials may be used to form novel layered compounds. Recently, we demonstrated a high-temperature-induced exchange process of Au with Si in the layered phase Ti3SiC2, resulting in the formation of Ti3AuC2 and Ti3Au2C2. Here, we generalize this technique showing that Au/Ti2AlC and Au/Ti3AlC2 undergo an exchange reaction at 650 °C to form Ti2Au2C and Ti3Au2C2 and determine their structures by electron microscopy, X-ray diffraction, and ab initio calculations...
August 14, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28803215/structural-tribological-and-mechanical-properties-of-the-hind-leg-joint-of-a-jumping-insect-using-katydids-to-inform-bioinspired-lubrication-systems
#12
Jun Kyun Oh, Spencer T Behmer, Richelle Marquess, Cengiz Yegin, Ethan A Scholar, Mustafa Akbulut
This study investigates the structural properties of the hind leg femur-tibia joint in adult katydids (Orthoptera: Tettigoniidae), including its tribological and mechanical properties. It is of particular interest because the orthopteran (e.g., grasshoppers, crickets, and katydids) hind leg is highly specialized for jumping. We show that the katydid hind leg femur-tibia joint had unique surfaces and textures, with a friction coefficient (μ) at its coupling surface of 0.053 ± 0.001. Importantly, the sheared surfaces at this joint showed no sign of wear or damage, even though it had undergone thousands of external shearing cycles...
August 9, 2017: Acta Biomaterialia
https://www.readbyqxmd.com/read/28802032/deciphering-critical-amino-acid-residues-to-modify-and-enhance-the-binding-affinity-of-ankyrin-scaffold-specific-to-capsid-protein-of-human-immunodeficiency-virus-type-1
#13
Somphot Saoin, Tanchanok Wisitponchai, Kannaporn Intachai, Koollawat Chupradit, Sutpirat Moonmuang, Sawitree Nangola, Kuntida Kitidee, Kanda Fanhchaksai, Vannajan Sanghiran Lee, Saw-See Hong, Pierre Boulanger, Phimonphan Chuankhayan, Chun-Jung Chen, Chatchai Tayapiwatana
BACKGROUND: AnkGAG1D4 is an artificial ankyrin repeat protein which recognizes the capsid protein (CA) of the human immunodeficiency virus type 1 (HIV-1) and exhibits the intracellular antiviral activity on the viral assembly process. Improving the binding affinity of AnkGAG1D4 would potentially enhance the AnkGAG1D4-mediated antiviral activity. OBJECTIVE: To augment the affinity of AnkGAG1D4 scaffold towards its CA target, through computational predictions and experimental designs...
August 8, 2017: Asian Pacific Journal of Allergy and Immunology
https://www.readbyqxmd.com/read/28801803/the-adsorption-of-no-nh3-n2-on-carbon-surface-a-density-functional-theory-study
#14
Jiayong Wang, Mo Yang, Debing Deng, Shuxia Qiu
To explore the adsorption mechanism of NO, NH3, N2 on a carbon surface, and the effect of basic and acidic functional groups, density functional theory was employed to investigate the interactions between these molecules and carbon surfaces. Molecular electrostatic potential, Mulliken population analyses, reduced density gradient, and Mayer bond order analyses were used to clarify the adsorption mechanism. The results indicate that van der Waals interactions are responsible for N2 physisorption, and N2 is the least likely to adsorb on a carbon surface...
August 11, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28800973/critical-evaluation-of-dipolar-acid-base-and-charge-interactions-i-electron-displacement-within-and-between-molecules-liquids-and-semiconductors
#15
REVIEW
Jarl B Rosenholm
Specific dipolar, acid-base and charge interactions involve electron displacements. For atoms, single bonds and molecules electron displacement is characterized by electronic potential, absolute hardness, electronegativity and electron gap. In addition, dissociation, bonding, atomization, formation, ionization, affinity and lattice enthalpies are required to quantify the electron displacement in solids. Semiconductors are characterized by valence and conduction band energies, electron gaps and average Fermi energies which in turn determine Galvani potentials of the bulk, space charge layer and surface states...
June 21, 2017: Advances in Colloid and Interface Science
https://www.readbyqxmd.com/read/28800243/kinetically-driven-phase-transformation-during-lithiation-in-copper-sulfide-nanoflakes
#16
Kai He, Zhenpeng Yao, Sooyeon Hwang, Na Li, Ke Sun, Hong Gan, Yaping Du, Hua Zhang, Chris Wolverton, Dong Su
Two-dimensional (2D) transition metal chalcogenides have been widely studied and utilized as electrode materials for lithium ion batteries due to their unique layered structures to accommodate reversible lithium insertion. Real-time observation and mechanistic understanding of the phase transformations during lithiation of these materials are critically important for improving battery performance by controlling structures and reaction pathways. Here, we use in situ transmission electron microscopy methods to study the structural, morphological, and chemical evolutions in individual copper sulfide (CuS) nanoflakes during lithiation...
August 11, 2017: Nano Letters
https://www.readbyqxmd.com/read/28799644/investigating-inhibitory-activity-of-novel-synthetic-sericin-peptide-on-%C3%AE-d-glucosidase-kinetics-and-interaction-mechanism-study-using-a-docking-simulation
#17
Fan Xie, Shaoyun Wang, Li Zhang, Jinhong Wu, Zhengwu Wang
BACKGROUND: We synthesized a novel sericin peptide (SP-GI) with α-D-glucosidase inhibitory activity, which has a sequence of SEDSSEVDIDLGN. The kinetics of its peptide-induced inhibition on α-D-glucosidase activity and its interaction mechanism merging with molecular docking were both investigated. RESULTS: SP-GI exhibited significant inhibitory activity with an IC50 of 2.9 ± 0.1 μM and this inhibition was reversible and non-competitive with a Ki value of 1...
August 11, 2017: Journal of the Science of Food and Agriculture
https://www.readbyqxmd.com/read/28799402/adsorption-of-dysprosium-on-the-graphite-0001-surface-nucleation-and-growth-at-300-k
#18
Emma J Kwolek, Huaping Lei, Ann Lii-Rosales, Mark Wallingford, Yinghui Zhou, Cai-Zhuang Wang, Michael C Tringides, James W Evans, Patricia A Thiel
We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier...
December 7, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28796947/interplay-of-intermolecular-and-intramolecular-hydrogen-bonds-on-complex-formation-the-3-aminopropanol-water-van-der-waals-complex
#19
Andrew S Khalil, Anne-Marie Kelterer, Richard J Lavrich
This combined experimental and theoretical study answers the question whether the intramolecular hydrogen bond strength in amino alcohols is dependent on the ring size. For this purpose, the rotational spectrum of the 3-aminopropanol-H2O van der Waals complex was recorded using Fourier-transform microwave spectroscopy and fit to the rotational, quadrupole coupling, and centrifugal distortion constants of the Watson A-reduction Hamiltonian. The experimental results are consistent with an ab initio conformation calculated at the MP2/6-311++G(d,p) level that involves the lowest energy 3-aminopropanol monomer and consists of a hydrogen bonding network...
August 10, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28795791/water-at-the-interface-between-defective-graphene-and-cu-or-pt-111-surfaces
#20
Lara Ferrighi, Daniele Perilli, Daniele Selli, Cristiana Di Valentin
The presence of defects in the graphenic layers deposited on metal surfaces modifies the nature of the interaction. Unsaturated carbon atoms, due to vacancies in the lattice, form strong organometallic bonds with surface metal atoms that highly enhance the binding energy between the two materials. We investigate, by means of a wide set of dispersion-corrected density functional theory calculations, how such strong chemical bonds affect both the electronic properties of these hybrid interfaces and the chemical reactivity with water, which is commonly present in the working conditions...
August 10, 2017: ACS Applied Materials & Interfaces
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