Search Result "B3LYP"


Research Article

An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 2 Year: 2018 Page: 99-110
Author(s): Taner Erdogan,Fatma Oguz Erdogan

Research Article

Electronic, Thermochemistry and Vibrational Properties for Single-walled Carbon Nanotubes

Journal: Nanoscience & Nanotechnology-Asia
Volume: 8 Issue: 2 Year: 2018 Page: 233-239
Author(s): Fouad N. Ajeel,Mohammed H. Mohammed,Alaa M. Khudhair

Research Article

The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 9 Year: 2018 Page: 797-800
Author(s): Maurizio D`Auria

Research Article

Organic Synthesis of Iodinated Atorvastatin via Nucleophilic Substitution Reaction: Experimental and DFT Studies

Journal: Current Organic Chemistry
Volume: 22 Issue: 2 Year: 2018 Page: 2017-2022
Author(s): Moustapha Eid Moustapha,Mohammed Geesi,Zeinab R. Farag,El Hassane Anouar

Research Article

A New Photoisomerization of 1,2,4-Oxadiazoles. A Computational Study

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 1 Year: 2018 Page: 1021-1024
Author(s): Maurizio D`Auria

Research Article

Theoretical Study of Mono-terminal Functionalized Oligo Acetylene [CnHn+2X] (n=3-5, X= - COOH, and - PO3H2) in Gas and Aqueous Phases

Journal: Current Physical Chemistry
Volume: 8 Issue: 2 Year: 2018 Page: 95-108
Author(s): Sahar Abdalla,Nada Edress,Yunusa Umar

Research Article

Synthesis of Novel α-amidino Carboxylic Acids and their Use as H-Bond Catalysts in Strecker Reaction

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 8 Year: 2018 Page: 609-614
Author(s): Zahra Zaghari,Javad Azizian

Research Article

Computational Investigations on Stability and Equilibrium Composition of (Z)-indol-3-ylidenemethanol: An Enol-tautomer of 1H-indole-3-carbaldehyde via DFT Approach

Journal: Current Physical Chemistry
Volume: 8 Issue: 3 Year: 2018 Page: 194-210
Author(s): Ibrahim Asiata Omotayo,Oyebamiji Abel Kolawole,Semire Banjo

Research Article

Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation

Journal: Current Enzyme Inhibition
Volume: 14 Issue: 2 Year: 2018 Page: 104-113
Author(s): Mesli Fouzia,Missoum Noureddine,Ghomri Amina,Ghalem Said

Review Article

Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites

Journal: Current Medicinal Chemistry
Volume: 25 Issue: 2 Year: 2018 Page: 287-320
Author(s): Stefano Superchi,Patrizia Scafato,Marcin Gorecki,Gennaro Pescitelli

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