A Systematic Investigation of Hydrogen-Bonding Effects on the17O,14N, and2H Nuclear Quadrupole Resonance Parameters of Anhydrous and Monohydrated Cytosine Crystalline Structures:  A Density Functional Theory Study

Mahmoud Mirzaei; Fatemeh Elmi; Nasser L. Hadipour

doi:10.1021/jp060301g

A Systematic Investigation of Hydrogen-Bonding Effects on the17O,14N, and2H Nuclear Quadrupole Resonance Parameters of Anhydrous and Monohydrated Cytosine Crystalline Structures: A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp060301g ◽

2006 ◽

Vol 110 (22) ◽

pp. 10991-10996 ◽

Cited By ~ 20

Author(s):

Mahmoud Mirzaei ◽

Fatemeh Elmi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Systematic Investigation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

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Density Functional Theory Study of Boron Nitride Nanotubes: Calculations of the N-14 and B-11 Nuclear Quadrupole Resonance Parameters

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.026 ◽

2008 ◽

Vol 5 (4) ◽

pp. 614-618 ◽

Cited By ~ 22

Author(s):

Z. Bagheri ◽

M. Mirzaei ◽

N. L. Hadipour ◽

M. R. Abolhassani

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

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Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024417040185 ◽

2017 ◽

Vol 91 (4) ◽

pp. 733-738

Author(s):

Neda Ahmadinejad ◽

Mostafa Talebi Tari

Keyword(s):

Density Functional Theory ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole ◽

Nuclear Magnetic

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Study of hydrogen bonds in crystalline 5-nitrouracil. Density functional theory calculations of the O-17, N-14, and H-2 nuclear quadrupole resonance parameters

Journal of the Iranian Chemical Society ◽

10.1007/bf03246520 ◽

2009 ◽

Vol 6 (1) ◽

pp. 195-199 ◽

Cited By ~ 5

Author(s):

M. Mirzaei ◽

N. L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

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Influence of Carbon-Doping by Boron/Nitrogen Substitution in Boron Nitride Nanotube, a Density Functional Theory Study of Nuclear Quadrupole Resonance Parameters

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2655 ◽

2013 ◽

Vol 10 (1) ◽

pp. 48-53 ◽

Cited By ~ 1

Author(s):

Jasleen Kaur ◽

Neetu Goel

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Doping ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Resonance ◽

Nuclear Quadrupole ◽

Nitrogen Substitution ◽

Boron Nitrogen

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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

Biophysical Chemistry ◽

10.1016/j.bpc.2007.11.006 ◽

2008 ◽

Vol 133 (1-3) ◽

pp. 11-18 ◽

Cited By ~ 26

Author(s):

Mehdi D. Esrafili ◽

Hadi Behzadi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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Density Functional Theory Study of the Hydrogen-Bonding Interaction of 1:1 Complexes of Alanine with Water

The Journal of Physical Chemistry A ◽

10.1021/jp040044k ◽

2004 ◽

Vol 108 (32) ◽

pp. 6735-6743 ◽

Cited By ~ 17

Author(s):

Hai-tao Zhang ◽

Zheng-yu Zhou ◽

Yun Shi

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Hydrogen Bonding versus Coordination of Adsorbate Molecules on Ti-Silicalites: A Density Functional Theory Study

Journal of the American Chemical Society ◽

10.1021/ja0385484 ◽

2004 ◽

Vol 126 (30) ◽

pp. 9439-9444 ◽

Cited By ~ 19

Author(s):

Nurbosyn U. Zhanpeisov ◽

Masakazu Anpo

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on hydrogen bonding interaction of luteolin–(H2O)n

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.07.004 ◽

2009 ◽

Vol 911 (1-3) ◽

pp. 98-104 ◽

Cited By ~ 5

Author(s):

Lai-Cai Li ◽

Feng Hu ◽

Wan-Fei Cai ◽

An-Min Tian ◽

Ning-Bew Wong

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Density Functional Theory Study of the Hydrogen Bonding Interaction of 1:1 Complexes of Formamide with Glycine

The Journal of Physical Chemistry A ◽

10.1021/jp0400263 ◽

2004 ◽

Vol 108 (30) ◽

pp. 6414-6420 ◽

Cited By ~ 14

Author(s):

Yun Shi ◽

Zheng-yu Zhou ◽

Hai-tao Zhang

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

Journal of Computational Chemistry ◽

10.1002/jcc.21297 ◽

2009 ◽

Vol 30 (16) ◽

pp. 2723-2727 ◽

Cited By ~ 56

Author(s):

Yufang Liu ◽

Junxia Ding ◽

Ruiqiong Liu ◽

Deheng Shi ◽

Jinfeng Sun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Infrared Spectra ◽

Geometric Structure ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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