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

M. Mirzaei; N. L. Hadipour

doi:10.1007/bf03246520

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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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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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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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 Calculations of the Nuclear Magnetic Resonance Parameters for Two Dihydrochalcones

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2012.2123 ◽

2012 ◽

Vol 9 (7) ◽

pp. 953-956 ◽

Cited By ~ 2

Author(s):

Silvana deO. Silva ◽

MarivaldoJ. C. Corrêa ◽

HeribertoR. Bitencourt ◽

Waldinei Rosa Monteiro ◽

Jerônimo Lameira ◽

...

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Resonance Parameters ◽

Magnetic Resonance Parameters ◽

Nuclear Magnetic

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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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SO3 complexes with nitrogen containing ligands as the object of nuclear quadrupole interactions and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.12.032 ◽

2006 ◽

Vol 761 (1-3) ◽

pp. 195-201 ◽

Cited By ~ 1

Author(s):

O.Kh. Poleshchuk ◽

V. Branchadell ◽

A.V. Fateev ◽

A.C. Legon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Quadrupole Interactions ◽

Nuclear Quadrupole Interactions ◽

Nuclear Quadrupole

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Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 17O quadrupole moments

Molecular Physics ◽

10.1080/002689799163749 ◽

1999 ◽

Vol 97 (3) ◽

pp. 347-354

Author(s):

G. DE LUCA, N. RUSSO, A. M. KOSTER, P.

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Quadrupole Moments ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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Investigation of the electronic structure and the structural stability of selected penicillins by density functional calculations of 14N nuclear quadrupole resonance parameters

Journal of the Iranian Chemical Society ◽

10.1007/s13738-013-0349-7 ◽

2013 ◽

Vol 11 (3) ◽

pp. 759-767

Author(s):

Mostafa Talebi Tari ◽

Neda Ahmadinejad ◽

Ali Akbar Salari

Keyword(s):

Electronic Structure ◽

Nuclear Quadrupole Resonance ◽

Structural Stability ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

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Density functional theory calculations of nuclear quadrupole coupling constants with calibrated14N quadrupole moments

Molecular Physics ◽

10.1080/00268970110042820 ◽

2001 ◽

Vol 99 (12) ◽

pp. 1039-1051 ◽

Cited By ~ 10

Author(s):

E. SICILIA ◽

G. DE LUCA ◽

S. CHIODO ◽

N. RUSSO ◽

P. CALAMINICI ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Quadrupole Moments ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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Density functional theory calculations of nuclear quadrupole coupling constants with calibrated17O quadrupole moments

Molecular Physics ◽

10.1080/00268979909482836 ◽

1999 ◽

Vol 97 (3) ◽

pp. 347-354 ◽

Cited By ~ 22

Author(s):

G. DE LUCA ◽

N. RUSSO ◽

A. M. KÖSTER ◽

P. CALAMINICI ◽

K. JUG

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Quadrupole Moments ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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