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121
Jenny Lee : Keramikus Dan Pendidik Seni Keramik Di Surabaya
Published 2017-09-01“…Hal tersebut menjadikan ciri khas bagi Jenny Lee yang tidak dimiliki oleh seniman lain di Surabaya. …”
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122
A novel QSAR model for designing, evaluating,and predicting the anti-MES activity of new 1H-pyrazole-5-carboxylic acid derivatives
Published 2017-07-01“…Molecular structures of the compounds were geometrically optimized and energetically minimized using a combination of modified Merck force field (MMFF) molecular mechanics, Austin model 1 (AM1) semi-empirical quantum mechanical and density functional theory (DFT) quantum mechanical method using the Becke’s three parameter exchange functional (B3) hybrid with Lee, Yang and Parr correlation functional (LYP) and basis set of the double zeta split valence plus polarization quality 6-31G** i.e. …”
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Dynamic reactivity of biomolecules; a synergy between theory and experiment
Published 2020“…Exploration of the structural properties of neutral theaflavin using the theoretical methodology Becke-3-Lee Yang Parr (B3LYP) method together with the basis set 6-31G(d,p), in the gas and aqueous phase, for a full systematic conformational analysis. …”
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Thesis-Doctor of Philosophy -
125
Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study
Published 2024-01-01“…This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO<sub>2</sub>) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke’s three-parameter, Lee-Yang-Parr) exchange-correlation functional at a 6–31G* basis set. …”
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126
Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8-methoxy-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
Published 2021-02-01“…Furthermore, theoretical calculations (DFT) were carried out with the Becke3-Lee-Yang-parr (B3LYP) level using 6-311++G(d,p) basis. …”
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127
Design, pharmacokinetic profiling, and assessment of kinetic and thermodynamic stability of novel anti-Salmonella typhi imidazole analogues
Published 2023-01-01“…Kinetic and thermodynamic stabilities of the ligands were ascertained via Density Functional Theory’s Becke-3-parameter Lee–Yang–Parr hybrid functional and 6-31G** basis set-based quantum chemical calculations. …”
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128
Measurement of the elliptic anisotropy of charged particles produced in PbPb collisions at √sNN=2.76 TeV
Published 2013“…The elliptic anisotropy parameter, v[subscript 2], defined as the second coefficient in a Fourier expansion of the particle invariant yields, is extracted using the event-plane method, two- and four-particle cumulants, and Lee-Yang zeros. The anisotropy is presented as a function of transverse momentum (p[subscript T]), pseudorapidity (η) over a broad kinematic range, 0.3<p[subscript T]<20 GeV/c, |η|<2.4, and in 12 classes of collision centrality from 0 to 80%. …”
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129
Quantum Chemical Simulation of Molecular Structures for High Efficiency Solar Cells
Published 2013“…DFT calculations were performed with the use of Becke’s three parameter hybrid methods [Becke, 1993] with the Lee, Yang and Parr (B3LYP) gradient corrected correlation functional [Lee et al., 2008] using the Gaussian 09W program packages [Frisch, et al., 2009].Geometry optimizations were carried out using the standard double-ζ quality lanl2dz basis sets [Hay and Wadt, 1985] followed by harmonic frequency calculations and simulating their IR spectra. …”
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Conference or Workshop Item -
130
Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: Experimental and theoretical studies
Published 2023-06-01“…The Becke-3-Paramater-Lee-Yang-Parr (B3LYP) functional/6–311G++(d,p) basis set was adopted. …”
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131
Design of novel anti-cancer agents targeting COX-2 inhibitors based on computational studies
Published 2023-10-01“…Using the density functional theory method with the 6-31G (d, p) basis set and the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) function to evaluate chemical reactivity properties, the results obtained from energy gaps of 3.431, 3.446, and 2.727 ev for molecules numbers 21, 22, and 23 indicate that these three molecules have good chemical stability and reactivity and select the most reactive regions in the three molecules studied. …”
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132
Measurement of higher-order harmonic azimuthal anisotropy in PbPb collisions at √s[subscript NN] = 2.76 TeV
Published 2014“…The data are analyzed using the event plane, multiparticle cumulant, and Lee-Yang zeros methods, which provide different sensitivities to initial-state fluctuations. …”
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133
Design and development of new zinc porphyrin molecules as high performing photoacoustic contrast agents
Published 2018“…By using Zn(II)porphyrin as a model system, a large number of molecules were modelled using state of the art density functional theory (DFT) based on the above assumption and their ground and excited state properties were studied systematically by using the Becke’s three-parameter hybrid method with the Lee, Yang, and Parr gradient corrected correlation functional (B3LYP) with the effective core potential employing basis sets of LANL2DZ and 6-31G(d) using the Gaussian 09W program package. …”
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Thesis -
134
The Links Toward Highly Efficient Quantum Dot Solar Cells
Published 2013“…DFT calculations were performed with the use of Becke’s three parameter hybrid method [Becke, 1993] with the Lee, Yang and Parr (B3LYP) gradient corrected correlation functional 2 [Lee et al, 1988] using the Gaussian 09 W program packages [Frisch et al,2009]; calculates geometries and binding energies very well at low computational cost. …”
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Conference or Workshop Item -
135
Evidence for Collective Multiparticle Correlations in p-Pb Collisions
Published 2015“…The six- and eight-particle cumulant and the Lee-Yang zeros methods are used to extract the v[subscript 2] coefficients, extending previous studies of two- and four-particle correlations. …”
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136
Pseudorapidity and transverse momentum dependence of flow harmonics in pPb and PbPb collisions
Published 2021“…Fourier coefficients as functions of transverse momentum and pseudorapidity are studied using the scalar product method; four-, six-, and eight-particle cumulants; and the Lee-Yang zero technique. The influence of event plane decorrelation is evaluated using the scalar product method and found to account for most of the observed pseudorapidity dependence.…”
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