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Journal of Molecular Graphics & Modelling
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August 16, 2016
A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide
Mehdi D Esrafili, Fahimeh Sharifi, Parisa Nematollahi
Journal of Molecular Graphics & Modelling
|
November 19, 2022
Exploring the potential use of Fe-decorated B<sub>40</sub> borospherene as a prospective catalyst for oxidation of methane to methanol
Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D Esrafili
Journal of Molecular Graphics & Modelling
|
July 21, 2025
Oxygen reduction reaction catalyzed by C<sub>2</sub>N nanosheet doped with a phosphorous atom: Insights from DFT calculations
Mina Shahdust, Mehdi D Esrafili, Morteza Vahedpour
Dalton Transactions (Cambridge, England : 2003)
|
December 14, 2011
Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: insights from experimental and DFT studies
Khodayar Gholivand, Hamid R Mahzouni, Mehdi D Esrafili
Biophysical Chemistry
|
December 8, 2007
Density functional theory study of N-H...O, O-H...O and C-H...O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine
Mehdi D Esrafili, Hadi Behzadi, Nasser L Hadipour
The Journal of Physical Chemistry. A
|
February 3, 2007
Density functional theory investigation of hydrogen bonding effects on the oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure
Mehdi D Esrafili, Fatemeh Elmi, Nasser L Hadipour
Journal of Molecular Modeling
|
September 8, 2014
Substituent effects on cooperativity of pnicogen bonds
Mehdi D Esrafili, Mojhgan Ghanbari, Fariba Mohammadian-Sabet
RSC Advances
|
April 28, 2022
Synergic effects between boron and nitrogen atoms in BN-codoped C<sub>59-</sub> BN <sub></sub> fullerenes (<i>n</i> = 1-3) for metal-free reduction of greenhouse N<sub>2</sub>O gas
Mehdi D Esrafili, Adnan Ali Khan, Parisasadat Mousavian
Journal of Molecular Graphics & Modelling
|
February 21, 2015
Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond
Mehdi D Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad
Journal of Molecular Graphics & Modelling
|
August 20, 2022
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study
Parisasadat Mousavian, Mehdi D Esrafili, Jaber J Sardroodi
Page
of 8
Search research articles
Search
Showing results (41-50 of 78) with videos related to
Sort By:
Page
of 8
Journal of Molecular Graphics & Modelling
|
August 16, 2016
A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide
Mehdi D Esrafili, Fahimeh Sharifi, Parisa Nematollahi
Journal of Molecular Graphics & Modelling
|
November 19, 2022
Exploring the potential use of Fe-decorated B<sub>40</sub> borospherene as a prospective catalyst for oxidation of methane to methanol
Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D Esrafili
Journal of Molecular Graphics & Modelling
|
July 21, 2025
Oxygen reduction reaction catalyzed by C<sub>2</sub>N nanosheet doped with a phosphorous atom: Insights from DFT calculations
Mina Shahdust, Mehdi D Esrafili, Morteza Vahedpour
Dalton Transactions (Cambridge, England : 2003)
|
December 14, 2011
Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: insights from experimental and DFT studies
Khodayar Gholivand, Hamid R Mahzouni, Mehdi D Esrafili
Biophysical Chemistry
|
December 8, 2007
Density functional theory study of N-H...O, O-H...O and C-H...O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine
Mehdi D Esrafili, Hadi Behzadi, Nasser L Hadipour
The Journal of Physical Chemistry. A
|
February 3, 2007
Density functional theory investigation of hydrogen bonding effects on the oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure
Mehdi D Esrafili, Fatemeh Elmi, Nasser L Hadipour
Journal of Molecular Modeling
|
September 8, 2014
Substituent effects on cooperativity of pnicogen bonds
Mehdi D Esrafili, Mojhgan Ghanbari, Fariba Mohammadian-Sabet
RSC Advances
|
April 28, 2022
Synergic effects between boron and nitrogen atoms in BN-codoped C<sub>59-</sub> BN <sub></sub> fullerenes (<i>n</i> = 1-3) for metal-free reduction of greenhouse N<sub>2</sub>O gas
Mehdi D Esrafili, Adnan Ali Khan, Parisasadat Mousavian
Journal of Molecular Graphics & Modelling
|
February 21, 2015
Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond
Mehdi D Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad
Journal of Molecular Graphics & Modelling
|
August 20, 2022
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study
Parisasadat Mousavian, Mehdi D Esrafili, Jaber J Sardroodi
Page
of 8