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List of works by Mehdi D Esrafili

A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies

scientific article published on 14 February 2013

A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline ⬇️

scientific article published on December 8, 2012

An ab initio study on the concerted interaction between chalcogen and pnicogen bonds

scientific article published on 11 December 2014

An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2)

scientific article published on 21 June 2015

CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions

scientific article published on 29 March 2014

Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study ⬇️

scientific article published on August 30, 2011

Characterization of cooperative effects in linear alpha-glycylglycine clusters.

scientific article published on 5 April 2009

Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study

scientific article published on 11 February 2014

Competition and interplay between the lithium bonding and hydrogen bonding: R₃C···HY···LiY and R₃C···LiY···HY triads as a working model (R=H, CH₃; Y=CN, NC)

scientific article published on 01 November 2013

Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects

scientific article published on 27 October 2013

DFT study of (17)O, (1)H and (13)C NMR chemical shifts in two forms of native cellulose, I(α) and I(β)

scientific article published on 04 November 2011

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

scientific article published on 01 February 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.

scientific article published on 22 November 2007

Does single-electron chalcogen bond exist? Some theoretical insights

scientific article published on 03 March 2015

Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods

scientific article published on 30 December 2014

Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study

scientific article published on 17 September 2013

Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride" interaction

scientific article published on 25 February 2015

Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H 3N∙∙∙XCN∙∙∙SO2 complexes (X   = F, Cl, Br and I).

scientific article

Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: a density functional theory study

scientific article published on 15 November 2014

Influence of N-H...O and O-H...O hydrogen bonds on the (17)O, (15)N and (13)C chemical shielding tensors in crystalline acetaminophen: a density functional theory study

scientific article published on 12 March 2007

Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective

scientific article published on 02 March 2013

Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis ⬇️

scientific article published on June 27, 2012

Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond

scientific article published on 04 February 2015

Mutual influence between conventional and unconventional lithium bonds

scientific article published on 02 March 2014

One-pot synthesis, FT-IR and density functional method (DFT) studies on N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino)-1-benzofuran-3-yl]amine.

scientific article

Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study

scientific article published in 2022

Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study

scientific article published on 23 June 2013

Role of spin state on the geometry and nuclear quadrupole resonance parameters in hemin complex

scientific article published on 04 March 2008

Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence

article

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.

scientific article

Substituent effects on cooperativity of pnicogen bonds

scientific article published on 07 September 2014

Theoretical 14N nuclear quadrupole resonance parameters for sulfa drugs: sulfamerazine and sulfathiazole.

scientific article published on 5 June 2008

Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube

scientific article published on 19 March 2015

Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites

scientific article published on 13 February 2014

Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I)

scientific article published on 08 September 2013

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