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15 Results found
Density functional theory -- Essays x
الصحافة البحرينية--رسائل جامعية x

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Article

DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Sajid , H

University of Bahrain

2022

DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Article

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

Kosar, Naveen

University of Bahrain

2022

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

Article

Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance

Rasul, R

University of Bahrain

2023

Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance

Article

Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

Sohaib, M

University of Bahrain

2023

Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

Article

Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drugcarrier : a DFT study

Rafique, J

University of Bahrain

2022

Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drugcarrier : a DFT study

Article

Analysis of 1-Aroyl-3-[3-chloro-2-methylphenyl] Thiourea Hybrids as Potent Urease Inhibitors: Synthesis, Biochemical Evaluation and Computational Approach

Rasheed, Samina

MDPI

2022

Analysis of 1-Aroyl-3-[3-chloro-2-methylphenyl] Thiourea Hybrids as Potent Urease Inhibitors: Synthesis, Biochemical Evaluation and Computational Approach

Article

Exploring 2-Tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines Derivatives as Alkaline Phosphatase Inhibitors : Biochemical Evaluation and Computational Analysis

Ahmed, Aftab

MDPI

2022

Exploring 2-Tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines Derivatives as Alkaline Phosphatase Inhibitors : Biochemical Evaluation and Computational Analysis

Article

Designing neodymium‑doped hexamine complexant as novel IR NLO material with extremely large non‑linear optical behavior

Hameed, Shanza

University of Bahrain

2022

Designing neodymium‑doped hexamine complexant as novel IR NLO material with extremely large non‑linear optical behavior

Article

Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells

Khan, Muhammad Imran

Journal of Physics and Chemistry of Solids

2023

Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells