Search Result "DFT matrix"


Research Article

Combined Virtual Screening, DFT Calculations and Molecular Dynamics Simulations to Discovery of Potent MMP-9 Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 892-903
Author(s): Hamed Bahrami,Hafezeh Salehabadi,Zahra Nazari,Massoud Amanlou

Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 242-259
Author(s): Latevi Max Lawson Daku

Review Article

A Review on Nanocarbon-Reinforced Cu-Matrix Nanocomposites with High Mechanical Strengths

Journal: Current Nanoscience
Volume: 13 Issue: 4 Year: 2017 Page: 410-420
Author(s): Wanxia Liu,Xiaosong Jiang,Zhenyi Shao,Degui Zhu,Minhao Zhu,Shardai S. Johnson,Zhiping Luo

Review Article

Polypeptide-matrix Synthesis and Quantum-chemical Models of Molecular Structures of 3d-metal Macro Heterocyclic Compounds

Journal: Current Organic Chemistry
Volume: 21 Issue: 21 Year: 2017 Page: 2135-2156
Author(s): Oleg V. Mikhailov

A DFT Explanation of the Reactivity and Regioselectivity of the Diels- Alder Reactions Between 2,3,4,4a-Tetrahydroquinoline and some Electron-Deficient Dienophiles

Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 119-124
Author(s): Rachid Jalal, M. Jose Aurell, Mhamed Esseffar

Research Article

Effect of Solvent on Antioxidant Activity of Zanthoxylum oxyphyllum Edgew and its DFT Study

Journal: Current Bioactive Compounds
Volume: 17 Issue: 0 Year: 2021 Page: 1-8
Author(s): Nilamoni Chelleng,Moushumi Hazarik,Amlan J Kalita,Ankur K Guha,Chandan Tamuly

Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes

Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas

Research Article

Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole

Journal: Current Organic Chemistry
Volume: 23 Issue: 1 Year: 2019 Page: 1681-1687
Author(s): Hummera Rafique,Aamer Saeed,Fouzia Perveen,Naghmana Kausar,Zaman Ashraf,Sadia Akram,Muhammad Naveed Zafar,Muhammad Tayyab,Ulrich Flörke

Methyl 2-(4-methylphenyl)-2H-azirine-3-carboxylate as Dienophile in Hetero-Diels-Alder Cycloaddition: A DFT Approach

Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 132-137
Author(s): Pratibha Sharma, Ashok Kumar, Vinita Sahu

Progression of Absolute Configuration Determination in Natural Product Chemistry Using Optical Rotation (Dispersion), Matrix Determinant and Electronic Circular Dichroism Methods

Journal: Current Organic Chemistry
Volume: 15 Issue: 1 Year: 2011 Page: 1843-1862
Author(s): Sheng-Ding Zhao, Lan Shen, Du-Qiang Luo, Hua-Jie Zhu

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