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Structure and Energetics of Complexes of B 12 N 12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

Type: Journal Paper

Author : Sirous Yourdkhani; Tatiana Korona; Nasser L. Hadipour

Year: 2015

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Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

Type: Journal Paper

Author : Ali Ahmadi; Javad Beheshtian; Nasser L. Hadipour

Year: 2011

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A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells

Type: Journal Paper

Author : Maryam Anafcheh; Reza Ghafouri; Nasser L. Hadipour

Year: 2012

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Molecular engineering of bithiazole-based organic dyes with different electron-rich linkers toward highly efficient dye-sensitized solar cells

Type: Journal Paper

Author : Elaheh Hosseinzadeh; Nasser L. Hadipour; Gholamabbas Parsafar

Year: 2017

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Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

Type: Journal Paper

Author : Mehrnoosh Khodam Hazrati; Nasser L. Hadipour

Year: 2016

Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor

Type: Journal Paper

Author : Elahe K. Astani; Nasser L. Hadipour; Chun-Jung Chen

Year: 2017

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Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Type: Journal Paper

Author : Rabee Khorrampour; Mehdi D. Esrafili; Nasser L. Hadipour

Year: 2009

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Covalent hybridization of CNT by thymine and uracil: A computational study

Type: Journal Paper

Author : Mahmoud Mirzaei; Hamid R. Kalhor; Nasser L. Hadipour

Publisher: Springer

Year: 2011

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Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde

Type: Journal Paper

Author : Ali Ahmadi; Nasser L. Hadipour; Mohammad Kamfiroozi; Zargham Bagheri

Year: 2012

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DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes

Type: Journal Paper

Author : Ali Ahmadi Peyghan; Somayeh F. Rastegar; Nasser L. Hadipour

Year: 2014

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Structure and Energetics of Complexes of B 12 N 12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells

Molecular engineering of bithiazole-based organic dyes with different electron-rich linkers toward highly efficient dye-sensitized solar cells

Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor

Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Covalent hybridization of CNT by thymine and uracil: A computational study

Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde

DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes

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Structure and Energetics of Complexes of B 12 N 12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells

Molecular engineering of bithiazole-based organic dyes with different electron-rich linkers toward highly efficient dye-sensitized solar cells

Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor

Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Covalent hybridization of CNT by thymine and uracil: A computational study

Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde

DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes