Search Results - "Ejuh, G W"

Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods by Abe, M. T. Ottou, Nzia, C. L., Sidjui, L. Sidjui, Kamsi, R. A. Yossa, Mveme, C. D. D., Assatse, Y. Tadjouteu, Ndjaka, J. M. B., Ejuh, G. W.

“…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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Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes by Ndjaka, J. M. B., Tchoffo, F., Ejuh, G. W., Tadjouteu Assatse, Y.

“…Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was…”
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Computational determination of the electronic structure, optoelectronics, thermodynamics and nonlinear optical properties of undoped and doped pentacene and tetracene by Tsague, L. Fomekong, Ejuh, G. W., Ndjaka, J. M. B.

“…The electronic structure, dipole moment ( µ ), average polarizability (<  α  >), anisotropie (Δ α ), first molecular hyperpolarizability ( β mol ), molar…”
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Effect of metalation on some graphene nanoribbons for potential application as donor in organic photovoltaic cells by Mainimo, E., Ejuh, G. W., Ndjaka, J. M. B.

“…The present work is a systematic and theoretical study performed on three organometallic p-conjugated molecules based on graphene nanoribbons (GNRs) to act as…”
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DFT study of the enhancement of physico-chemical, nonlinear and optoelectronic properties of the 2-cyano-3-[4(diphenylamino) phenyl] acrylic acid molecule by doping with the potassium atom by Fonkem, C C, Ndjaka, J M B, Ejuh, G W

“…In this study, the molecule 2-cyano-3-[4(diphenylamino)phenyl] acrylic acid (L0) was doped with a potassium atom at two different positions to obtain LK(1) and…”
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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 by Ejuh, G. W., Tchangnwa Nya, F., Ottou Abe, M. T., Jean-Baptiste, F. F., Ndjaka, J. M. B.

“…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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Metal modulated effects on the optoelectronic and charge transport properties of some graphene nanoribbons by Mainimo, E., Ejuh, G. W., Ndjaka, J. M. B.

“…In this study, we have investigated the effects of adding a metal on the nonlinear, mechanical and charge transport properties of some small organic graphene…”
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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 by Mbala, G. F. Olinga, Mveme, C. D. D., Ntieche, Z., Ejuh, G. W., Ndjaka, J. M. B., Abe, M. T. Ottou

“…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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Theoretical study of optoelectronic properties of the molecule 2-cyano-3-[4-(diphenylamino)phenyl] acrylic acid by Fonkem, C., Ejuh, G. W., Tchangnwa Nya, F., Yossa Kamsi, R. A., Ndjaka, J. M. B.

“…2-Cyano-3-[4-(diphenylamino)phenyl]acrylic acid is one of the most important dyes used in DSSC. In this work, the RHF and DFT (B3LYP and WB97XD) methods along…”
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Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine by Ejuh, G. W., Tchangnwa Nya, F., Djongyang, N., Ndjaka, J. M. B.

“…We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with…”
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Theoretical study of optoelectronic and thermodynamic properties of molecule 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine: Influence of hydroxyl position by Tchangnwa Nya, F., Ejuh, G.W., Ndjaka, J.M.B.

“…•B3LYP, B3PW91 and RHF methods were used with the 6−311++G∗∗ basis set.•Thermodynamics properties and open circuit voltage are determined.•Electric…”
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Hartree-Fock and DFT studies of the optoelectronic, thermodynamic, structural and nonlinear optical properties of photochromic polymers containing styrylquinoline fragments by Noudem, P., Fouejio, D., Mveme, C.D.D., Zekeng, S.S., Tchangnwa Nya, F., Ejuh, G.W.

“…Hartree-Fock (HF) and Density Functional Theory (DFT) were used to investigate the structural, optoelectronic, thermodynamic and nonlinear optical properties…”
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Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin by Ejuh, G.W., Fonkem, C., Tadjouteu Assatse, Y., Yossa Kamsi, R.A., Nya, Tchangnwa, Ndukum, L.P., Ndjaka, J.M.B.

“…Density functional theory (DFT) was performed in order to predict the structural, chemical descriptors and optoelectronic properties of the drugs…”
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Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron by Olinga Mbala, G.F., Ottou Abe, M.T., Ntieche, Z., Ejuh, G.W., Ndjaka, J.M.B.

“…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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Investigation of the electronic, optoelectronics, and linear and nonlinear optical properties of the molecules heptacene ([7]acene) (C30H18) and [7]acene doped with potassium atom (C30H9K9) by Ejuh, G. W., Nya, F. Tchangnwa, Kamsi, R. A. Yossa, Ndjaka, J. M. B.

“…Structural, electronic, optoelectronics, and linear and nonlinear optical properties of C30H18 and C30H9K9 are comparatively studied from first-principles…”
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Structural, electronic and nonlinear optical properties, reactivity and solubility of the drug dihydroartemisinin functionalized on the carbon nanotube by Fouejio, D., Tadjouteu Assatse, Y., Yossa Kamsi, R.A., Ejuh, G.W., Ndjaka, J.M.B.

“…Density functional theory (DFT) calculations of the antimalarial drug dihydroartemisinin (DHA) functionalized on the carbon nanotube (CNT) were carried out in…”
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Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine by Ejuh, G. W., Ndjaka, J. M. B., Tchangnwa Nya, F., Ndukum, P. L., Fonkem, C., Tadjouteu Assatse, Y., Yossa Kamsi, R. A.

“…RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of…”
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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 by Tsague, L. Fomekong, Ejuh, G.W., Ngoupo, A. Teyou, Assatse, Y. Tadjouteu, Kamsi, R.A. Yossa, Abe, M.T. Ottou, Ndjaka, J.M.B.

“…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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Theoretical studies of nanostructures modeled by the binding of uracil derivatives to functionalized (5,5) carbon nanotubes by Tadjouteu Assatse, Y., Ejuh, G.W., Yossa Kamsi, R.A., Tchoffo, F., Ndjaka, J.M.B.

“…[Display omitted] •The binding energies and vibrational analyses show that the modeled nanostructures are stable.•The thermodynamic analyses suggest that the…”
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DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene by Fouejio, D., Yossa Kamsi, R.A., Tadjouteu Assatse, Y., Ejuh, G.W., Ndjaka, J.M.B.

“…•The structural parameters and vibrational analysis show that fC60 is stable.•The solubility of C15H24O5 in water is improved when it is functionalized on…”
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