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Lie Group Analysis of Unsteady Flow and Heat Transfer over a Porous Surface for a Viscous Fluid
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A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials
Published 2024-12-01“…In this work, to evaluate the potential of acyclovir and guanine derivatives as energetic materials, density functional theory (DFT) calculations were carried out to investigate the influence of the type and position of the explosophore substituent groups –NO2, –NHNO2, –N3, –ONO2, –CN, −N=N−, and −N=N(O)− on the energetic properties and chemical reactivity of 91 acyclovir- and guanine-based molecules, including thirty one nitramines, three nitroheterocycles, seventeen azides, seventeen nitrate esters, seventeen nitriles, three azo and three azoxy compounds. …”
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Application Effect Analysis of the Mie Scattering Theory Based on Big Data Analysis Technology in the Optical Scattering Direction
Published 2022-01-01“…Firstly, based on the scattering theory, the optical scattering model of a single bubble is simulated on the computer. …”
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Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method
Published 2025-01-01“…This study aims to investigate the spectroscopic, electronic, and biological properties of drugs and predict their suitability for drug-like candidates to inhibit prostate cancer. The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. …”
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Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method
Published 2025-01-01“…This study aims to investigate the spectroscopic, electronic, and biological properties of drugs and predict their suitability for drug-like candidates to inhibit prostate cancer. The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. …”
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A Theoretical and Experimental Study on Esterification of Citric Acid with the Primary Alcohols and the Hydroxyl Groups of Cellulose Chain (n = 1-2) in Parched Condition
Published 2020-01-01“…Esterification of citric acid (CA) with the primary alcohols and the hydroxyl groups of cellulose chain (n = 1-2) in parched condition were investigated by using density functional theory (DFT) method and a two-layer ONIOM approach. …”
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Protocol of a parallel group Randomized Control Trial (RCT) for Mobile-assisted Medication Adherence Support (Ma-MAS) intervention among Tuberculosis patients.
Published 2021-01-01“…A total of 186 participants (93 per group) will be individually randomized into one of the two groups with a 1:1 allocation ratio by a computer-generated algorithm. …”
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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses
Published 2025-01-01“…This work presents an extensive computational investigation of the molecular structure and characteristics of molecule (E)-4-(4-(1-(2-(4-(4-nitrophenyl)thiazol-2-yl)hydrazineylidene)ethyl)phenyl)morpholine. …”
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Applying the Dempster–Shafer Fusion Theory to Combine Independent Land-Use Maps: A Case Study on the Mapping of Oil Palm Plantations in Sumatra, Indonesia
Published 2025-01-01“…We assessed the potential of the Dempster–Shafer Theory (DST) to enhance oil palm mapping in Sumatra (Indonesia) by combining four land-cover maps, hereafter named DESCALS, IIASA, XU, and MAPBIOMAS, according to the first author’s name or the research group that published it. …”
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Wreathing, discrete gauging, and non-invertible symmetries
Published 2025-01-01“…We provide a general prescription for computing the index for any wreathed quivers that contain unitary or special unitary gauge groups. …”
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A note on homotopy and pseudoisotopy of diffeomorphisms of $4$-manifolds
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Optimal strategies of social distancing and vaccination against seasonal influenza
Published 2013-07-01“…We applied optimal control theory to identify the best way of reducing morbidity and mortality at a minimal cost. …”
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Until you have something to lose! Loss aversion and two-factor authentication adoption
Published 2025-01-01“…The authors also found that the older generation, particularly females, to be among the most vulnerable groups when it comes to authentication-based cyber threats as they are much less likely to adopt 2FA, or even to be aware of its existence in the first place. …”
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Checkerboard CFT
Published 2025-01-01“…Such graphs are integrable since each coloured cell of the lattice is equal to an R-matrix in the principal series representations of the conformal group. We compute perturbatively and numerically the anomalous dimension of the shortest single-trace operator in two reductions of the Checkerboard CFT: the first one corresponds to the Fishnet limit of the twisted ABJM theory in 3D, whereas the spectrum in the second, 2D reduction contains the energy of the BFKL Pomeron. …”
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