Bibliographies thématiques / Pseudo-contact shift

Littérature scientifique sur le sujet « Pseudo-contact shift »

Auteur : Grafiati

Publié le 10 mars 2023

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Articles de revues sur le sujet "Pseudo-contact shift"

Chaudhary, Nabin Kumar, Jamal Giri et Prabhat Ranjan Pokharel. « Orthodontic Management of Pseudo Class III Malocclusion : A Case Report ». Journal of BP Koirala Institute of Health Sciences 5, n^o 1 (3 novembre 2022) : 48–52. http://dx.doi.org/10.3126/jbpkihs.v5i1.44256.

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Pseudo class III malocclusion is due to immature contact of incisors resulting in a forward shift of mandible. A 13-year-old male patient presented with the complaint of inability to bite properly with pseudo skeletal class III malocclusion, functional shift, and reverse overjet which was treated with fixed orthodontic treatment. The total treatment duration was 21 months in which correction of the discrepancy between centric occlusion and centric relation and improvement of the smile of the patient was achieved. Early and timely diagnosis of pseudo class III malocclusion will lead to a successful outcome with fixed orthodontic therapy.

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Saitoh, T., H. Hori, E. Harada, Y. Tachibana et H. Akutu. « Magnetical analysis by pseudo contact shifts in fully oxidized cytochrome c_3 ». Seibutsu Butsuri 40, supplement (2000) : S48. http://dx.doi.org/10.2142/biophys.40.s48_2.

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Saitoh, T., h. Hori, E. Harada, Y. Tachibana, T. Ohmura et H. Akutsu. « 2R1400 Structure refinement of fully oxidised cytochrome c_3 using of pseudo contact shift ». Seibutsu Butsuri 42, supplement2 (2002) : S148. http://dx.doi.org/10.2142/biophys.42.s148_4.

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Babailov, Sergey P., Eugeny N. Zapolotsky, Eduard S. Fomin, Marina A. Polovkova, Gayane A. Kirakosyan, Alexander G. Martynov et Yulia G. Gorbunova. « Structure Determination of Binuclear Triple-Decker Phthalocyaninato Complexes by NMR via Paramagnetic Shifts Analysis Using Symmetry Peculiarities ». Molecules 27, n^o 22 (14 novembre 2022) : 7836. http://dx.doi.org/10.3390/molecules27227836.

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The detailed knowledge about the structure of multinuclear paramagnetic lanthanide complexes for the targeted design of these compounds with special magnetic, sensory, optical and electronic properties is a very important task. At the same time, establishing the structure of such multinuclear paramagnetic lanthanide complexes in solution, using NMR is a difficult task, since several paramagnetic centers act simultaneously on the resulting chemical shift of a particular nucleus. In this paper, we have demonstrated the possibility of molecular structure determination in solution on the example of binuclear triple-decker lanthanide(III) complexes with tetra-15-crown-5-phthalocyanine Ln2[(15C5)4Pc]3 {where Ln = Tb (1) and Dy (2)} by quantitative analysis of the pseudo-contact lanthanide-induced shifts (LIS). The symmetry of complexes was used for the simplification of the calculation of pseudo-contact shifts on the base of the expression for the magnetic susceptibility tensor in the arbitrary oriented magnetic axis system. Good agreement between the calculated and experimental shifts in the 1H NMR spectra indicates the similarity of the structure for the complexes 1 and 2 in solution of CDCl3 and the structure in the crystalline phase, found from the data of the X-ray structural study of the similar complex Lu2[(15C5)4Pc]3. The described approach can be useful for LIS analysis of other polynuclear symmetric lanthanide complexes.

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Heraldy, Eddy, Novia Purnamawati, Yuniawan Hidayat, Khoirina Dwi Noegrahaningtyas et Idul Fitri Nurcahyo. « Preparation of Biosorbent from Kapok Fruit Peel (Ceiba pentandra) for Adsorption of Lead Waste ». Jurnal Kimia Sains dan Aplikasi 25, n^o 9 (11 novembre 2022) : 329–37. http://dx.doi.org/10.14710/jksa.25.9.329-337.

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The preparation of biosorbent from kapok fruit peel (KBK) for lead (Pb(II)) removal was conducted mechanically by expanding the surface of the biosorbent and activating KBK with the addition of 1 M HCl for 20 minutes. The effect of activation on increasing the number of active groups and the number of pores in the biosorbent was proven by Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). The FTIR data showed a shift and an increase in wavenumber intensities of active adsorbent groups such as -OH and -C=O. The SEM data revealed that the morphology of the adsorbent increased in the number of pores that appeared rough and irregular. The Pb(II) adsorption treatment used a batch method at pH 2–5, contact time of 0–120 minutes, and adsorbate concentration of 10–50 ppm. The adsorption of Pb(II) ions reached optimum conditions at pH 4 and a contact time of 60 minutes, with an adsorption capacity of 6.9522 mg/g and an adsorption rate of 98.71%. Adsorption data showed that Pb(II) ions uptake to KBK biosorbent followed the Langmuir isotherm model equation and pseudo-second-order kinetic model. The adsorption capacity of activated KBK is greater than that of non-activated KBK.

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Kobashigawa, Yoshihiro, Tomohide Saio, Masahiro Ushio, Mitsuhiro Sekiguchi, Masashi Yokochi, Kenji Ogura et Fuyuhiko Inagaki. « Convenient method for resolving degeneracies due to symmetry of the magnetic susceptibility tensor and its application to pseudo contact shift-based protein–protein complex structure determination ». Journal of Biomolecular NMR 53, n^o 1 (10 avril 2012) : 53–63. http://dx.doi.org/10.1007/s10858-012-9623-8.

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Riaz, Adeel, Amna Ashraf, Hymna Taimoor, Sofia Javed, Muhammad Aftab Akram, Mohammad Islam, Mohammad Mujahid, Iftikhar Ahmad et Khalid Saeed. « Photocatalytic and Photostability Behavior of Ag- and/or Al-Doped ZnO Films in Methylene Blue and Rhodamine B Under UV-C Irradiation ». Coatings 9, n^o 3 (20 mars 2019) : 202. http://dx.doi.org/10.3390/coatings9030202.

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Silver (Ag) and/or aluminum (Al)-doped zinc oxide (ZnO:Ag, ZnO:Al) films with different concentrations were produced using sol-gel process and investigated for wettability and photocatalysis. Water contact angle (CA) measurements indicated the films to be hydrophilic with reduced solid/liquid interfacial surface energy upon metal doping. The films were highly transparent (>94%) with red or blue shift in the absorption edge depending on the dopant type (Ag or Al) owing to the Burstein–Moss effect. The ZnO:Ag and ZnO:Al films with 0.5 and 1.0 wt.% metal dopant showed high degradation efficiency in methylene blue (MB) solution under UV irradiation, mainly due to an increase in the photogenerated electron–hole pair recombination time and hydroxyl radicals (·OH) generation. The MB degradation followed pseudo-first-order reaction with maximum apparent reaction rate constant of 2.40 h−1 for the 0.5 wt.% ZnO:Al film. ZnO films with 1.0 wt.% dopant demonstrated excellent photostability and recyclability even after several runs presumably due to reduced Zn2+ dissolution as well as blocking of the active surface area. ZnO:(Ag + Al) film containing 0.5 wt.% Al and Ag showed excellent UV photodegradation of MB and rhodamine blue (RhB) with high levels of photostability over five cycles.

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Rahmalia, Winda, Jean-François Fabre, Thamrin Usman et Zéphirin Mouloungui. « Adsorption Characteristics of Bixin on Acid- and Alkali-Treated Kaolinite in Aprotic Solvents ». Bioinorganic Chemistry and Applications 2018 (2018) : 1–9. http://dx.doi.org/10.1155/2018/3805654.

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The adsorption of bixin in aprotic solvents onto acid- and alkali-treated kaolinite was investigated. Kaolinite was treated three times, for 6 h each, with 8 M HCl or 5 M KOH. The adsorbents were characterized by XRD, FT-IR, EDS, and BET-N2. The effects of contact time and dye concentration on adsorption capacity and kinetics, electronic transition of bixin before and after adsorption, and also mechanism of bixin-kaolinite adsorption were investigated. Dye adsorption followed pseudo-second order kinetics and was faster in acetone than in dimethyl carbonate. The best adsorption results were obtained for KOH-treated kaolinite. In both of the solvents, the adsorption isotherm followed the Langmuir model and adsorption capacity was higher in dimethyl carbonate (qm = 0.43 mg/g) than in acetone (0.29 mg/g). The adsorption capacity and kinetics of KOH-treated kaolinite (qm = 0.43 mg/g,k2 = 3.27 g/mg·min) were better than those of HCl-treated kaolinite (qm = 0.21 mg/g,k2 = 0.25 g/mg·min) and natural kaolinite (qm = 0.18 mg/g,k2 = 0.32 g/mg·min). There are shift in the band position of maximum intensity of bixin after adsorption on this adsorbent. Adsorption in this system seemed to be based essentially on chemisorption due to the electrostatic interaction of bixin with the strong basic and reducing sites of kaolinite.

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Naceur, Benhadria, Elaziouti Abdelkader, Laouedj Nadjia et Sari Esmahene. « NZF Nanoscale Particles : Synthesis, Characterization and its Effective Adsorption of Bromophenol Blue ». Bulletin of Chemical Reaction Engineering & ; Catalysis 15, n^o 3 (11 septembre 2020) : 726–42. http://dx.doi.org/10.9767/bcrec.15.3.8558.726-742.

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The ferrospinels NixZn1_xFe2O4 (x = 0.0 and 0.6) nanoparticles (NPs) were successfully prepared by a sol-gel method and analyzed by TGA/DTA, XRD, SEM-EDS, UV-Vis-DRS, and pHIEP. The adsorption potential of NZF NPs towards the Bromophenol blue (BPB) dye was investigated. The batch adsorption efficiency parameters were studied including contact time, pH, initial dye concentrations and catalyst dosage. Results indicated that NZF crystallized in single-phase and exhibited smaller crystallite size (49 nm vs. 59.24 nm) than that of the pristine (ZF). The SEM analysis showed that the materials are elongated-like shape. NZF catalyst showed a red-shift of absorption bands and a more narrowed band gap (2.30 eV vs. 1.65 eV) as compared to ZF. The adsorption process was found to be highly dependent to the pH of the solution, dye concentration and adsorbent dose. Under optimum conditions of 5 mg.L–1 BPB, 0.5 g.L–1 NZF catalyst, pH = 6, and 25 °C, up to ≈ 86.30% removal efficiency could be achieved after 60 min. Pseudo-second-order kinetic model gave the best fit with highest correlation coefficients (R2 ≥ 0.99). A high specific surface area, a stabilized dispersion state of NZF NPs and the electrostatic interaction between the BPB-2 anions and the NZF-H3O+ active sites on NZF surface were believed to be the main factors that can be responsible for the high adsorption efficiency. Copyright © 2020 BCREC Group. All rights reserved

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Sanusi, Kabir A., Yakubu Yahaya, Murtala M. Ambrusa, Yakubu Yahaya et Abdulazeez M. Hammed. « OPTIMIZATION OF ADSORPTION OF Pb (II) AND Cr (VI) FROM AQUEOUS SOLUTION USING MODIFIED FELDSPAR COMPOSITE : ISOTHERM AND KINETIC STUDIES ». International Journal of Engineering Science Technologies 5, n^o 4 (14 juillet 2021) : 18–53. http://dx.doi.org/10.29121/ijoest.v5.i4.2021.200.

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In this study modified feldspar composite (MFC) adsorbent based on feldspar and Theobroma cacao podas (TCP) was prepared, characterized and utilized for adsorption of Pb (II) and Cr (VI) in aqueous solution. The results showed that the cation exchange capacity of the modified feldspar composite (30.66 ± 0.21 meq/100 g) was 5 times higher than that of raw feldspar (6.42 ± 0.45 meq/100g). More so, the novel biohybrid material, MFC has a surface area of 53.60 ± 0.3 m2/g and particle size of 105.4 ± 0.18. X-ray diffraction peaks revealed that after the modification process, there is only slight shift in the position of some diffraction peaks of feldspar and the composite material suggestive of the retention of the crystalline properties of the feldspar in the novel composite (MFC). Infrared spectroscopy (FTIR) spectra showed that some functional groups present in the two starting materials were also available on the surface of the composite (MFC) indicating that the intercalation of TCP biomass into feldspar surface was successful. Response surface methodology (RSM) via a five-levels central composite design (CCD) was applied for optimization of metal adsorption onto the adsorbent in 32 experiment runs considering the effect of pH, adsorbent dose, adsorbate concentration and contact time. Optimization results showed that the predicted and experimental values of Pb (14.021, 14.148 mg/g) and Cr (3.428, 3.504 mg/g) were close at the optimum condition of (pH 2, 5, 6; 0.5 g; 100 mg/L; 60-120 min and 3000K). Results of ANOVA analysis revealed the adequacy of the model with the good correlation between R2 values (0.9916-0.9998) and adjusted R2 (0.9919-0.9986) and F value of (≥ 147). Results showed that Pb (II) ions adsorption onto the adsorbents was well fitted to the Langmuir isotherm model while the Cr (VI) ions uptake onto FS and MFC adsorbents followed Freundlich isotherm model. The results of the kinetic studies showed that rate of Pb (II) removal followed pseudo second order model while the rate of adsorption of Cr (VI) onto the FS and MFC adsorbents best fitted pseudo first order model. Owing to its improved cation exchange capacity and eco-friendliness, the modified feldspar composite have a good potential application in wastewater treatment besides other industrial explorations.

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Thèses sur le sujet "Pseudo-contact shift"

CARLON, AZZURRA. « Computational aspects of NMR in structural biology ». Doctoral thesis, 2016. http://hdl.handle.net/2158/1080450.

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The efficient integration of many different physical techniques is required in order to maximize the reliability of structural biology studies. The combination of the data provided from these heterogeneous techniques is not as straightforward as it sometimes appears and the quality of the scientific results is often limited by the level of expertise of the scientist dealing with them. Hence, it is on the large research infrastructures to encode their specific high-level know-how into user-friendly computational tools for the combination of different informative sources that need to be made available to the wider scientific community. As members of the NMR community, we focused on giving our contribution to extend the applicability of paramagnetic-assisted solution NMR in the context of structural biology, exploring all the possibilities that all these data offer. During the last decades, pseudo-contact shifts (PCSs) and residual dipolar couplings (RDCs) arising from the paramagnetic centers present in proteins gained a relevant role in the characterization of biological systems and, nowadays, they are routinely measured in several laboratories. The increasing popularity of these restraints mostly resides on their wide applicability such as determination, refinement and validation of protein structures in solution. Besides this, PCSs and RDCs stand out among NMR-based restrains, for their intrinsic property of giving long-range structural information, which results of particular interest in the study of multi-domain proteins and protein-protein complexes, detecting the relative arrangement and/or the mobility effects between the different structural units.

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RINALDELLI, MAURO. « Development of software tools for protein structural and dynamic characterization ». Doctoral thesis, 2014. http://hdl.handle.net/2158/835698.

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In this thesis I focused on the development of novel bioinformatic tools for the structural characterization of proteins. The protein structure of MMP-12 in solid state has been calculated and its crystal packing has been reconstructed using distance restraints and pseudocontact shifts (pcs), by implementing in Cyana a protocol for the simultaneous analysis of the intermolecular and intramolecular contributions to the pcs. The use of pcs and residual dipolar couplings (rdc) has been implemented in the program REFMAC5, for a joint refinement against X-ray and NMR data. A web portal for the analysis of paramagnetic data against the molecular structures has been developed.

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Actes de conférences sur le sujet "Pseudo-contact shift"

Hargrove, Brianne, Angela Nastevska, Jovana Jovanova et Mary Frecker. « Shape Memory Modeling of a Nonlinear and Superelastic Compliant Mechanism ». Dans ASME 2021 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/smasis2021-67651.

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Abstract With the shift from traditionally manufactured rigid-body mechanisms to lightweight compliant mechanisms (CMs) in additive manufacturing, researchers have become interested in modeling the behavior of CMs with high flexibility. Due to the large deformations that can be achieved, the use of CMs has expanded into applications such as energy absorption, and in the case of cellular contact-aided compliant mechanisms (C3Ms), stress-relief through self-contact. Although CMs provide greater design freedom in terms of geometry, size, and functionality than their rigid-link mechanism counterparts, there are notable challenges in modeling their complexity. This complexity arises not only from the nonuniform geometry of CMs, but also from variable material properties such as effective modulus. Current research in this area has been primarily limited to the study of linear elastic materials. Thus, there is a need to develop a model that describes CMs with nonlinear material behavior. The focus of this work is on a low-fidelity model using nonlinear, superelastic materials. In order to account for both geometric nonlinearity and superelasticity, the use of a new pseudo-rigid body model is proposed. The model incorporates the mechanics of shape memory alloy (SMA) behavior in a folding C3M design. The combined application of pseudo-rigid body modeling and SMAs allows for the prediction of large recoverable deformations through superelasticity. In previous work, a segmented pseudo-rigid body model was used to account for the nonlinear behavior of a folding C3M. A mathematical model of the superelastic SMA material is derived based on 2D beam flexure equations. The development of these equations allows for an analysis of the deflection under an applied force. As a part of this study, the results of the SMA model will be compared to high-fidelity finite element simulations as a judge of the accuracy of the analytical model.

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ILIE, Vlad-Alexandru, Adina-Eliza CROITORU et Titus-Cristian MAN. « MEDITERRANEAN CYCLONES TRACKS IN EUROPE WITH SPECIAL VIEW OVER ROMANIA (1985-2015) ». Dans SCIENTIFIC RESEARCH AND EDUCATION IN THE AIR FORCE. Publishing House of “Henri Coanda” Air Force Academy, 2022. http://dx.doi.org/10.19062/2247-3173.2021.22.14.

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Mediterranean cyclones (MCs) affect not only the countries neighboring the Mediterranean basin, but also the weather conditions in regions that are not in direct contact with the Mediterranean basin such as Central, Eastern and South-Eastern Europe, including Romania. They are associated, in general, with extreme weather events. This study considered data over a 30-yr. period (December 1, 1986 – November 30, 2015). For MCs identification and their track tracing, the mean sea level pressure, 500 hPa geopotential heights, 500-1000 hPa relative topography and 850 hPa pseudo-equivalent potential temperature were employed. The European spatial domain was delimited as 30°-60° N latitude and as 20° V - 45 ° E longitude. To select those cyclones influencing the weather in Romania a square-shaped area whose external limits are located about 500 km from the center of Romania was used. For tracing the trajectory, the low-pressure center position at every 6 hours was considered. Frequency of occurence and track density were analyzed considering two temporal approaches: i. for the entire period and for three 10-yr subperiods; ii. the annual and seasonal scale for the entire period. For track density, the anomalies for each 10-yr sub-period and for each season were calculated. The main findings of this study are: the most exposed area to MCs are central and eastern Mediterranean regions, 43.39% of the cyclones generated in the Mediterranean basin crossed the region of Romania; seasonally, the highest occurrence frequency is specific to winter and the lowest to summer; no significant changes in the annual or seasonal occurrence was detected; during the second 10-yr sub-period weak to moderate positive anomalies were detected, whereas during the first and the last ones, positive and negative anomalies were found depending on the season and region; seasonal average position of the MCs tracks revealed the largest shift from one sub-period to another in winter and the smallest in autumn.

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