Hadipour, Nasser L. : rechercher sur Z-Library

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1

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

Esrafili, Mehdi D., Elmi, Fatemeh, Hadipour, Nasser L.

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 235 KB

english, 2007

2

A computational NQR study on the hydrogen-bonded lattice of cytosine-5-acetic acid

Mahmoud Mirzaei, Nasser L. Hadipour

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 142 KB

english, 2008

3

The C-doped zigzag AlN nanotube: A computational NMR study

Mahmoud Mirzaei, Ahmad Seif, Nasser L. Hadipour

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 331 KB

english, 2008

4

Density functional study of zigzag BN nanotubes with equivalent ends

Mahmoud Mirzaei, Nasser L. Hadipour, Ahmad Seif, Masoud Giahi

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2008

Langue:

english

Fichier:

PDF, 286 KB

english, 2008

5

The response of selected isomers of B80buckyball toward NH3adsorption: a density functional theory investigation

Bahrami, Aidin, Yourdkhani, Sirous, Esrafili, Mehdi D., Bahrami, Milad, Hadipour, Nasser L.

Journal:

Structural Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 529 KB

english, 2013

6

Theoretical investigation of azo dyes adsorbed on cellulose fibers: 1. Electronic and bonding structures

Farzaneh Zanjanchi, Nasser L. Hadipour…

Journal:

Journal of the Iranian Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2013

7

Characteristics and nature of halogen bonds in linear clusters of NCX (X=Cl, and Br): an ab initio , NBO and QTAIM study

Esrafili, Mehdi D., Hadipour, Nasser L.

Journal:

Molecular Physics

Année:

2011

Langue:

english

Fichier:

PDF, 446 KB

english, 2011

8

Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors

Hadipour, Nasser L., Ahmadi Peyghan, Ali, Soleymanabadi, Hamed

Journal:

The Journal of Physical Chemistry C

Année:

2015

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2015

9

Synthesis and structural characterization of diorganotin(IV) complexes with 2,6-pyridinedicarboxylic acid

Amirreza Azadmeher, Mostafa M. Amini, Nasser Hadipour, Hamid Reza Khavasi, Hoong-Kun Fun, Chun-Jung Chen

Journal:

Applied Organometallic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 301 KB

english, 2008

10

The Role of Charge Distribution on the Antimalarial Activity of Artemisinin Analogues.

Marjan A. Rafiee, Nasser L. Hadipour, Hossein Naderi-manesh

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005

11

Investigation of the effects of ionic hydrogen bonds (CO−⋯H–C and +N–H⋯−OC) in crystalline dl-proline by ab initio and DFT calculated NQR parameters

Sareh M. Nasseri, Nasser L. Hadipour, Ali Reza Mohebbi

Journal:

Journal of Molecular Structure

Année:

2007

Langue:

english

Fichier:

PDF, 182 KB

english, 2007

12

DFT study of NH3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters

Bahram B. Shirvani, Javad Beheshtian, Mehdi D. Esrafili, Nasser L. Hadipour

Journal:

Physica B: Condensed Matter

Année:

2010

Langue:

english

Fichier:

PDF, 514 KB

english, 2010

13

A density functional study of 17O, 14N and 2H electric field gradient tensors in the real crystalline structure of α-glycine

Hadi Behzadi, Nasser L. Hadipour, Mahmoud Mirzaei

Journal:

Biophysical Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 216 KB

english, 2007

14

Influence of N–H…O and O–H…O hydrogen bonds on the 17O, 15N and 13C chemical shielding tensors in crystalline acetaminophen: A density functional theory study

Mehdi D. Esrafili, Hadi Behzadi, Nasser L. Hadipour

Journal:

Biophysical Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 451 KB

english, 2007

15

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

Hadi Behzadi, David van der Spoel, Mehdi D. Esrafili, Gholam Abbas Parsafar, Nasser L. Hadipour

Journal:

Biophysical Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 780 KB

english, 2008

16

Characterization of cooperative effects in linear α-glycylglycine clusters

Aidin Bahrami, Mehdi D. Esrafili, Nasser L. Hadipour

Journal:

Biophysical Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 533 KB

english, 2009

17

Theoretical investigation of hydrogen bonding effects on oxygen, nitrogen, and hydrogen chemical shielding and electric field gradient tensors of chitosan/HI salt

Sajjad Khodaei, Nasser L. Hadipour, Mohammad Reza Kasaai

Journal:

Carbohydrate Research

Année:

2007

Langue:

english

Fichier:

PDF, 295 KB

english, 2007

18

14N and 17O electric field gradient tensors in benzamide clusters: Theoretical evidence for cooperative and electronic delocalization effects in N–H⋯O hydrogen bonding

Mehdi D. Esrafili, Hadi Behzadi, Nasser L. Hadipour

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 290 KB

english, 2008

19

Study of CO⋯HN Hydrogen bond interactions in amyloid beta (Aβ): A DFT study of the electric field gradient and CS tensors and NBO analysis

Leila karami, Hadi Behzadi, Nasser L. Hadipour, Morteza Mousavi-khoshdel

Journal:

Computational and Theoretical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 643 KB

english, 2011

20

Study of hydrogen bonds in 1-methyluracil by DFT calculations of oxygen, nitrogen, and hydrogen quadrupole coupling constants and isotropic chemical shifts

Mahmoud Mirzaei, Nasser L. Hadipour

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 229 KB

english, 2007

21

A density functional study of 15N chemical shielding tensors in quinolines

Hadi Behzadi, Mehdi D. Esrafili, Javad Beheshtian, Nasser L. Hadipour, David van der Spoel

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 413 KB

english, 2009

22

Photo-oxidation of phenylazonaphthol dyes and their reactivity analysis in the gas phase and adsorbed on cellulose fibers states using DFT and TD-DFT

Farzaneh Zanjanchi, Nasser L. Hadipour, Hassan Sabzyan, Javad Beheshtian

Journal:

Dyes and Pigments

Année:

2011

Langue:

english

Fichier:

PDF, 346 KB

english, 2011

23

Density functional calculations of 14N and 11B NQR parameters in the H-capped (6,0) and (4,4) single-walled BN nanotubes

Mahmoud Mirzaei, Nasser L. Hadipour

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2008

Langue:

english

Fichier:

PDF, 251 KB

english, 2008

24

Density functional calculations on 11B and 15N chemical shielding tensors of small boron nitride nanotubes and graphitic sheet

Zargham Bagheri, Mohammad Reza Abolhassani, Nasser L. Hadipour

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2008

Langue:

english

Fichier:

PDF, 515 KB

english, 2008

25

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

Rabee Khorrampour, Mehdi D. Esrafili, Nasser L. Hadipour

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2009

Langue:

english

Fichier:

PDF, 395 KB

english, 2009

26

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

Ali Ahmadi, Javad Beheshtian, Nasser L. Hadipour

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2011

Langue:

english

Fichier:

PDF, 507 KB

english, 2011

27

A density functional study of 14N NQR parameters of imidazole derivatives and extrapolation to PfHRP2–Fe3+-PPIX complex

Sareh M. Nasseri, Nasser L. Hadipour, Ali Reza Mohebbi

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2007

Langue:

english

Fichier:

PDF, 500 KB

english, 2007

28

Ab initio calculations of NQR 35Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance

Nasser L. Hadipour, Marjan A. Rafiee, Masoumeh Javaheri, Morteza K. Mousavie

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 146 KB

english, 2002

29

A theoretical study (ab-initio) on various structures of {CH3N2+(H2)n=1–9} by calculating NQR parameters

Nasser L Hadipour, Marjan A Rafiee, Masoumeh Javaheri

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 113 KB

english, 2002

30

Computational study on the characteristics of the interaction in linear urea clusters

Mehdi D. Esrafili, Javad Beheshtian, Nasser L. Hadipour

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 424 KB

english, 2011

31

Theoretical study of N–H· · ·O hydrogen bonding properties and cooperativity effects in linear acetamide clusters

Mehdi D. Esrafili, Hadi Behzadi, Nasser L. Hadipour

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2008

Langue:

english

Fichier:

PDF, 319 KB

english, 2008

32

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

Mahmoud Mirzaei, Hamid R. Kalhor, Nasser L. Hadipour

Journal:

Journal of Molecular Modeling

Année:

2011

Langue:

english

Fichier:

PDF, 216 KB

english, 2011

33

Structural Elucidation of {[(CH3)2SnCl2·H2O]2·18-crown-6}nand its Hydrogen Bonding in Solution by HMBC Spectroscopy

Mostafa M. Amini, Amirreza Azadmher, Hamid Reza Bijanzadeh, Nasser Hadipour

Journal:

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 235 KB

english, 2006

34

Study of hydrogen bonds inN-methylacetamide by DFT calculations of oxygen, nitrogen, and hydrogen solid-state NMR parameters

Mahmoud Mirzaei, Nasser L. Hadipour

Journal:

Structural Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 272 KB

english, 2008

35

A computational study of water adsorption on boron nitride nanotube

Javad Beheshtian, Hadi Behzadi, Mehdi D. Esrafili, Bahram B. Shirvani, Nasser L. Hadipour

Journal:

Structural Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 446 KB

english, 2010

36

Chemisorption of NH3at the open ends of boron nitride nanotubes: a DFT study

Ali Ahmadi, Javad Beheshtian, Nasser L. Hadipour

Journal:

Structural Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 398 KB

english, 2011

37

The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3

Ali Ahmadi, Mohammad Kamfiroozi, Javad Beheshtian, Nasser L. Hadipour

Journal:

Structural Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2011

38

Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers

Ali Reza Ghaderi, Hassan Sabzyan, Nasser L. Hadipour

Journal:

Biophysical Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 251 KB

english, 2006

39

Investigation of C–H…OC and N–H…OC hydrogen-bonding interactions in crystalline thymine by DFT calculations of O-17, N-14 and H-2 NQR parameters

Mahmoud Mirzaei, Nasser L. Hadipour, Kamran Ahmadi

Journal:

Biophysical Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 193 KB

english, 2007

40

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

Journal:

Biophysical Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 549 KB

english, 2008

41

A theoretical study of repeating sequence in HRP II: A combination of molecular dynamics simulations and 17O quadrupole coupling tensors

Hadi Behzadi, Mehdi D. Esrafili, David van der spoel, Nasser L. Hadipour, Gholamabbas Parsafar

Journal:

Biophysical Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 514 KB

english, 2008

42

A theoretical study of 17O, 14N and 2H nuclear quadrupole coupling tensors in the real crystalline structure of acetaminophen

Hadi Behzadi, Mehdi D. Esrafili, Nasser L. Hadipour

Journal:

Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 527 KB

english, 2007

43

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

Mehdi D. Esrafili, Hadi Behzadi, Javad Beheshtian, Nasser L. Hadipour

Journal:

Journal of Molecular Graphics and Modelling

Année:

2008

Langue:

english

Fichier:

PDF, 618 KB

english, 2008

44

A correlation study of quinoline derivatives and their pharmaceutical behavior by ab initio calculated NQR parameters

Marjan A. Rafiee, Nasser L. Hadipour, Hossein Naderi-manesh

Journal:

Journal of Computer-Aided Molecular Design

Année:

2004

Langue:

english

Fichier:

PDF, 100 KB

english, 2004

45

A computational NICS and 13C NMR characterization of BN-substituted 60C fullerenes

Maryam Anafcheh, Nasser L. Hadipour

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2011

Langue:

english

Fichier:

PDF, 484 KB

english, 2011

46

Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde

Ali Ahmadi, Nasser L. Hadipour, Mohammad Kamfiroozi, Zargham Bagheri

Journal:

Sensors and Actuators B: Chemical

Année:

2012

Langue:

english

Fichier:

PDF, 557 KB

english, 2012

47

DFT study of NH3(H2O)n=0,1,2,3 complex adsorption on the (8, 0) single-walled carbon nanotube

Bahram B. Shirvani, Javad Beheshtian, Gholamabbas Parsafar, Nasser L. Hadipour

Journal:

Computational Materials Science

Année:

2010

Langue:

english

Fichier:

PDF, 296 KB

english, 2010

48

A DFT exploration of structural and electronic properties of a photoswitchable octapeptide cyclized with (4-aminomethyl)phenylazobenzoic acid

Fatemeh Ektefa, Maryam Anafche, Nasser L. Hadipour

Journal:

Computational and Theoretical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 636 KB

english, 2011

49

Can aluminum nitride nanotubes detect the toxic NH3 molecules?

Ali Ahmadi Peyghan, Akbar Omidvar, Nasser L. Hadipour, Zhargham Bagheri, Mohammad Kamfiroozi

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2012

Langue:

english

Fichier:

PDF, 862 KB

english, 2012

50

1H and 29Si NMR investigation of SinHn polysilanes with n≤60: A DFT study

Maryam Anafcheh, Reza Ghafouri, Nasser L. Hadipour

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2012

Langue:

english

Fichier:

PDF, 635 KB

english, 2012