Search Results - "Ottou Abe, M. T."
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Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies
Published in Journal of molecular modeling (01-08-2024)“…Context In this study, we evaluate the geometrical, absorption, optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of…”
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Influence of lithium doping on optoelectronic, electronic, reactivity descriptors, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene: insight by a DFT study
Published in Optical and quantum electronics (01-11-2023)“…In this article, we predict the optimized structures, the frequency analysis, and determinate quantum chemical descriptors, optoelectronic and electronic…”
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Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods
Published in Optical and quantum electronics (01-11-2017)“…In this work we have investigated the effects of substituting carbon atoms with B, N and BN on the electronic structure, physico-chemical, linear and non…”
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Computational study of physicochemical, optical, and thermodynamic properties of 2,2-dimethylchromene derivatives
Published in Journal of molecular modeling (01-04-2023)“…Context A large number of heterocyclic compounds are used as drugs, mainly due to the duality of lipophilicity playing in hydrophobic interactions and…”
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Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron
Published in Heliyon (01-07-2021)“…In this study, the RHF, B3LYP and wB97XD methods with cc-pVDZ basis set have been used to investigate the influence of carbon atoms substitution with boron…”
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A comparative study of ibuprofen and ketoprofen glass-forming liquids by molecular dynamics simulations
Published in The Journal of chemical physics (28-10-2015)“…In this paper, structural and dynamical properties of ibuprofen and ketoprofen glass-forming liquids have been investigated by means of molecular dynamics…”
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Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations
Published in Optical and quantum electronics (01-10-2021)“…In recent years, designing high performance NLO materials is an interesting topic in nonlinear optics. In this work, the influence of hydrogen atoms…”
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Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule
Published in Heliyon (01-09-2023)“…In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic, and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE…”
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Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods
Published in SN applied sciences (01-09-2021)“…The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP,…”
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Local molecular organizations of ibuprofen, flurbiprofen and ketoprofen in the liquid phase: Insights from molecular dynamics simulations
Published in Journal of molecular liquids (01-05-2015)“…In this paper, the local molecular organization of ibuprofen, flurbiprofen and ketoprofen in the liquid state have been investigated using molecular dynamics…”
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Magnetic properties and size effects of Fe, Co, Ni nanoparticles and FePt, CoPt, NiPt nanoalloys
Published in Chemical physics letters (01-10-2024)“…Using density functional theory, we determine the magnetic properties and the size effects of iron, cobalt and nickel nanoparticles and their alloys with…”
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First-principles study of stability, order and disorder based on an entropy descriptor in noble and ferromagnetic transition metal alloys
Published in Computational materials science (01-09-2024)“…Binary alloys AB composed of ferromagnetic metals A (Fe, Co, Ni) and the late 4d−5d noble metals B (Rh, Pd, Ag, Ir, Pt, Au) have been investigated using…”
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The impact of the nitrogen atom on the optoelectronic, nonlinear optical, and thermodynamic properties of graphene quantum dots derived from dibenzocoronene: A DFT investigation
Published in Materials science in semiconductor processing (01-09-2024)“…Because of their potential applications in electricity and photonics, graphene quantum dots (GQDs) with intriguing physical characteristics have attracted a…”
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Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzob,defchrysene in gaseous media: DFT and TD-DFT studies
Published in Journal of molecular modeling (02-07-2024)“…In this study, we evaluate the geometrical, absorption, optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of…”
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