Search Results - "Chayawan"

Quantum-mechanical parameters for the risk assessment of multi-walled carbon-nanotubes: A study using adsorption of probe compounds and its application to biomolecules by Chayawan, Vikas

“…This work forwards new insights into the risk-assessment of multi-walled carbon-nanotubes (MWCNTs) while analysing the role of quantum-mechanical interactions…”
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A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity by Caballero Alfonso, Ana Yisel, Chayawan, Chayawan, Gadaleta, Domenico, Roncaglioni, Alessandra, Benfenati, Emilio

“…The reduction and replacement of in vivo tests have become crucial in terms of resources and animal benefits. The read-across approach reduces the number of…”
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Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum-mechanical descriptors by VIKAS, CHAYAWAN

“…For predicting physico-chemical properties related to environmental fate of molecules, quantitative structure-property relationships (QSPRs) are valuable tools…”
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Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis by Chayawan, Chayawan, Toma, Cosimo, Benfenati, Emilio, Caballero Alfonso, Ana Y

“…Aromatase is an enzyme member of the cytochrome P450 superfamily coded by the CYP19A1 gene. Its main action is the conversion of androgens into estrogens,…”
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Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of logSW, logKOA, and logKOW with electron-correlation by Chayawan, Vikas

“…[Display omitted] •Aqueous solubility and partition coefficient are modelled using single-parameter.•Electron-correlation observed as a vital predictorof…”
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2-Hydroxy-naphthalene hydrazone based dual-functional chemosensor for ultrasensitive colorimetric detection of Cu2+ and highly selective fluorescence sensing and bioimaging of Al3 by Sharma, Shivani, Chayawan, Jayaraman, Adithyan, Debnath, Joy, Ghosh, Kalyan Sundar

“…[Display omitted] •2-Hydroxy-naphthalene hydrazone based probe (HNP) displayed high colorimetric selectivity towards Cu2+.•The probe demonstrated high…”
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Single-descriptor based quantum-chemical QSPRs for physico-chemical properties of polychlorinated-dibenzo-p-dioxins and -dibenzo-furans (PCDD/Fs): exploring the role of electron-correlation by Vikas, Chayawan

“…In this work, we propose and analyze single-descriptor based quantitative structure-property relationships (QSPRs) developed using quantum-chemical descriptors…”
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A highly selective 2-hydroxybenzhydrazone based dual sensor for Cu2+ and Fe2+ ions: Spectroscopic, computational, cell imaging studies and logic gate construction by Sharma, Shivani, Chayawan, Jayaraman, Adithyan, Debnath, Joy, Ghosh, Kalyan Sundar

“…•Selective colorimetric response of 2-Hydroxybenzhydrazone based probe with Cu2+.•Probe demonstrated high selectivity and sensitivity for Fe2+ ion…”
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Drivers of continuance intention with mobile banking apps by Poromatikul, Chayawan, De Maeyer, Peter, Leelapanyalert, Kannika, Zaby, Simon

“…Purpose The purpose of this paper is to examine the drivers of continuance intention with mobile banking apps, in a Thai context. The secondary objective is to…”
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Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H-π interactions between amine and ethylene moiety by Singh, Amritpal, Chayawan, Chayawan, Deol, Yadwinder Singh, Kumar, Santosh, Kumar, Rajesh, Mittal, Lalit Singh

“…Pi (π) interactions originating from the N-H bond of amine and ethylene moiety have been explored on the mechanism of aromatic nucleophilic substitution (ArSN)…”
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Method for highly selective, ultrasensitive fluorimetric detection of Cu2+ and Al3+ by Schiff bases containing o-phenylenediamine and o-aminophenol by Sharma, Shivani, Chayawan, Debnath, Joy, Sundar Ghosh, Kalyan

“…[Display omitted] •Selective fluorimetric chemosesning of Cu2+ by probe 1.•Probe 2 demonstrated selectivity in detection of Al3+ ion through…”
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Peak Cenozoic warmth enabled deep-sea sand deposition by Burton, Zachary F. M., McHargue, Tim, Kremer, Christopher H., Bloch, Roger B., Gooley, Jared T., Jaikla, Chayawan, Harrington, Jake, Graham, Stephan A.

“…The early Eocene (~ 56–48 million years ago) was marked by peak Cenozoic warmth and sea levels, high CO 2 , and largely ice-free conditions. This time has been…”
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Does electron-correlation has any role in the quantitative structure–activity relationships? by Vikas, Reenu, Chayawan

“…[Display omitted] ► First-ever use of electron-correlation energy as molecular descriptor for QSARs has been reported. ► Electron-correlation descriptor based…”
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Highly Selective Aminopyrazine‐Based Colorimetric Probe for “Naked‐Eye” Detection of Al3+: Experimental, Computational Studies and Applications in Molecular Logic Circuits by Sharma, Shivani, Chayawan, Jayaraman, Adithyan, Debnath, Joy, Ghosh, Kalyan Sundar

“…A simple colorimetric probe NPA was synthesized using 2‐aminopyrazine and 2‐hydroxynaphthaldehyde. The probe had demonstrated quick response and high…”
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Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of logS(W), logK(OA), and logK(OW) with electron-correlation by Chayawan, Vikas

“…Quantitative structure-property relationships (QSPRs), based only on a single-parameter, are proposed for the prediction of physico-chemical properties,…”
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Skin sensitization quantitative QSAR models based on mechanistic structural alerts by Chayawan, Selvestrel, Gianluca, Baderna, Diego, Toma, Cosimo, Caballero Alfonso, Ana Yisel, Gamba, Alessio, Benfenati, Emilio

“…•Quantitative skin sensitization LLNA EC3 data of organic molecules was collected.•Two-Dimensional descriptors were computed to model the experimental LLNA EC3…”
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On the envelope and phase distributions for correlated gaussian quadratures by Aalo, V.A., Efthymoglou, G.P., Chayawan, C.

“…This letter derives the envelope and phase distributions for correlated non-zero mean and non-identical Gaussian quadratures. The resulting envelope…”
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Resolving Sedimentology, Stratigraphic Architecture and Evolution of Deep-water Systems in Two Structurally Complex Areas: The Upper Cretaceous Pigeon Point Formation, California, and the Oligocene Molasse Basin, Austria by Jaikla, Chayawan

“…Deep-water deposits remain major targets for hydrocarbon exploration and production due to the worldwide success of such ventures to date. Understanding…”
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Method for highly selective, ultrasensitive fluorimetric detection of Cu 2+ and Al 3+ by Schiff bases containing o-phenylenediamine and o-aminophenol by Sharma, Shivani, Chayawan, Debnath, Joy, Sundar Ghosh, Kalyan

“…Schiff base probes (1 and 2) made from o-phenylenediamine and o-aminophenol were appeared as highly selective fluorimetric chemosensor of Cu and Al ions…”
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Outage Analysis of Multihop Relay Systems in Interference-Limited Nakagami- m Fading Channels by Soithong, T., Aalo, V. A., Efthymoglou, G. P., Chayawan, C.

“…In this paper, we study the outage probability of multihop transmission systems with amplify-and-forward (AF) and decode-and-forward (DF) relaying protocols…”
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