Search Result "DFT matrix"
Applications of DFT on Molecular Systems: How Gaussian Works
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010004
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
DFT Study on an Unnatural Amino Acid: 4- Hydroxyproline
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010006
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
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
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
Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study
Journal: Current Molecular Medicine
Volume: 19 Issue: 2 Year: 2019 Page: 91-104
Author(s): Masoome Sheikhi,Siyamak Shahab,Radwan Alnajjar,Mahin Ahmadianarog,Sadegh Kaviani
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
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