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Search Result "Molecularorbitals"

An Analytical Approach to Predict High-spin Stability of Conjugated Hydrocarbon Radical Polymers using Minimized Mixing Nonbonding Molecular Orbitals

Journal: Current Physical Chemistry
Volume: 3 Issue: 1 Year: 2013 Page: 99-112
Author(s): Xun Zhu,Yuriko Aoki

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Microstructures and Photovoltaic Properties of C60-Based Solar Cells with Copper Oxides, CuInS2, Phthalocyanines, Porphyrin, Diamond and Exciton-Diffusion Blocking Layer

Ebook: Light Harvesting Nanomaterials
Volume: 1 Year: 2015
Author(s): Takeo Oku,Akihiro Takeda,Akihiko Nagata,Ryosuke Motoyoshi,Kazuya Fujimoto,Tatsuya Noma,Atsushi Suzuki,Kenji Kikuchi,Tsuyoshi Akiyama,Balachandran Jeyadevan,Jhon Cuya,Yasuhiro Yamasaki,Eiji Ōsawa
Doi: 10.2174/9781608059584115010008

Research Article

Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 215-225
Author(s): Abdurrahman Atalay,Fatih Çelik,Yasemin Ünver,Kemal Sancak,Kamil Kaygusuz

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Research Article

Combined Experimental and Theoretical Spectroscopic Properties (FT-IR,FT-Ra, Uv-Vis, and NMR), DFT Studies, Biological Activity, MolecularDocking, and Toxicity Investigations of 3-methoxy-1-piperazinylbenzene

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 5 Year: 2023 Page: 457-480
Author(s):

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The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Micro– Raman, NMR and UV–vis) and DFT Calculations of Antioxidant 3– alkyl–4–[3–methoxy–4–(4–methylbenzoxy)benzylidenamino]–4,5–dihydro– 1H–1,2,4–triazol–5–one Molecules

Journal: Letters in Organic Chemistry
Volume: 10 Issue: 6 Year: 2013 Page: 395-441
Author(s): Halil Gokce,Semiha Bahceli,Onur Akyildirim,Haydar Yuksek,Ozlem Gursoy Kol

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QSAR Modeling for the Antimalarial Activity of 1,4-Naphthoquinonyl Derivatives as Potential Antimalarial Agents

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 1 Year: 2013 Page: 95-107
Author(s): Feng Luan,Xuan Xu,Maria Natalia Dias Soeiro Cordeiro,Huitao Liu,Xiaoyun Zhang

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Research Article

Rosmarinic Acid as a Potential Multi-targeted Inhibitor for SAR-CoV-2:An In silico Virtual Screening Approach

Journal: Coronaviruses
Volume: 5 Issue: 3 Year: 2024 Page: 11-20
Author(s):

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Research Article

Solvatochromic, Photophysical and DFT Studies of Newer 1-(2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)pyridin-1-ium Bromide and1-methyl-3-(2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)-1H-imidazol-3-ium Bromide Synthesized under Microwave Irradiation

Journal: Current Physical Chemistry
Volume: 12 Issue: 3 Year: 2022 Page: 233-242
Author(s): Atul S. Patil,Raosaheb S. Patil,Vikas S. Patil,Pramod P. Mahulikar

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Research Article

Predicting Antitumor Activity of Anthrapyrazole Derivatives usingAdvanced Machine Learning Techniques

Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 6 Year: 2024 Page: 798-810
Author(s):

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Research Article

Synthesis of Urease Inhibitory 2, 4-bis (4-cyanobenzyl)glycoluril using Sandmeyer Reaction and Density Functional Theory Investigation

Journal: Current Organic Synthesis
Volume: 18 Issue: 6 Year: 2021 Page: 592-597
Author(s): Mirza Arfan Yawer,Shehar Bano,Muhammad Saleem,Affiefa Yawer,Riaz Hussain,Muhammad Imran,Ahmad Irfan,Abdur Rauf,Tareq Abu-Izneid

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