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Journal of Molecular Modeling
|
March 5, 2013
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective
Mehdi D Esrafili, Nafiseh Mohammadirad
Journal of Molecular Modeling
|
April 1, 2014
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions
Mehdi D Esrafili, Parisa Juyban
Journal of Molecular Graphics & Modelling
|
January 8, 2018
The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study
Mehdi D Esrafili, Leila Dinparast
Journal of Molecular Graphics & Modelling
|
February 8, 2016
Cationic P⋯N interaction in XH3P(+)⋯NCY complexes (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bond
Mehdi D Esrafili, Soheila Asadollahi
Journal of Molecular Graphics & Modelling
|
January 20, 2023
Efficient delivery of anticancer 5-fluorouracil drug by alkaline earth metal functionalized porphyrin-like porous fullerenes: A DFT study
Mehdi D Esrafili, Mahtab Kadri
Journal of Molecular Graphics & Modelling
|
October 5, 2018
A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets
Mehdi D Esrafili, Soheila Asadollahi
Journal of Molecular Graphics & Modelling
|
June 9, 2017
Modulating of the pnicogen-bonding by a H⋯π interaction: An ab initio study
Mehdi D Esrafili, Asma Sadr-Mousavi
RSC Advances
|
April 15, 2022
Alkali metal decorated C<sub>60</sub> fullerenes as promising materials for delivery of the 5-fluorouracil anticancer drug: a DFT approach
Mehdi D Esrafili, Adnan Ali Khan
Journal of Molecular Modeling
|
February 26, 2015
Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride" interaction
Mehdi D Esrafili, Fariba Mohammadian-Sabet
Journal of Molecular Graphics & Modelling
|
July 9, 2023
Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations
Farzad Arjomandi Rad, Mehdi D Esrafili
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Search research articles
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Showing results (21-30 of 78) with videos related to
Sort By:
Page
of 8
Journal of Molecular Modeling
|
March 5, 2013
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective
Mehdi D Esrafili, Nafiseh Mohammadirad
Journal of Molecular Modeling
|
April 1, 2014
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions
Mehdi D Esrafili, Parisa Juyban
Journal of Molecular Graphics & Modelling
|
January 8, 2018
The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study
Mehdi D Esrafili, Leila Dinparast
Journal of Molecular Graphics & Modelling
|
February 8, 2016
Cationic P⋯N interaction in XH3P(+)⋯NCY complexes (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bond
Mehdi D Esrafili, Soheila Asadollahi
Journal of Molecular Graphics & Modelling
|
January 20, 2023
Efficient delivery of anticancer 5-fluorouracil drug by alkaline earth metal functionalized porphyrin-like porous fullerenes: A DFT study
Mehdi D Esrafili, Mahtab Kadri
Journal of Molecular Graphics & Modelling
|
October 5, 2018
A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets
Mehdi D Esrafili, Soheila Asadollahi
Journal of Molecular Graphics & Modelling
|
June 9, 2017
Modulating of the pnicogen-bonding by a H⋯π interaction: An ab initio study
Mehdi D Esrafili, Asma Sadr-Mousavi
RSC Advances
|
April 15, 2022
Alkali metal decorated C<sub>60</sub> fullerenes as promising materials for delivery of the 5-fluorouracil anticancer drug: a DFT approach
Mehdi D Esrafili, Adnan Ali Khan
Journal of Molecular Modeling
|
February 26, 2015
Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride" interaction
Mehdi D Esrafili, Fariba Mohammadian-Sabet
Journal of Molecular Graphics & Modelling
|
July 9, 2023
Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations
Farzad Arjomandi Rad, Mehdi D Esrafili
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