A computational exploration into isomorphously substituted effects on hydrogen electric field gradient and chemical shielding tensors in the H-ZSM-5 zeolite

Asia-Pacific Journal of Chemical Engineering ◽

10.1002/apj.1786 ◽

2014 ◽

pp. n/a-n/a

Author(s):

Saeed Soltanali ◽

Rouein Halladj ◽

Fatemeh Ektefa

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Chemical Shielding ◽

Computational Exploration ◽

Shielding Tensors

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Density functional calculations of oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors to study hydrogen bonding properties of peptide group (OC–NH) in crystalline acetamide

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2007.08.003 ◽

2008 ◽

Vol 26 (6) ◽

pp. 977-981 ◽

Author(s):

Z. Samadi ◽

M. Mirzaei ◽

N.L. Hadipour ◽

S. Abedini Khorami

Keyword(s):

Hydrogen Bonding ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shielding ◽

Peptide Group ◽

Bonding Properties ◽

Shielding Tensors

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Investigation of curvature effects on the nitrogen and boron electric field gradient and chemical shielding tensors in the mono-BN-substituted fullerenes: A density functional theory

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2012.07.027 ◽

2012 ◽

Vol 45 ◽

pp. 183-189 ◽

Author(s):

Maryam Anafcheh ◽

Reza Ghafouri

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Curvature Effects ◽

Shielding Tensors

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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

The Journal of Physical Chemistry A ◽

10.1021/jp066761r ◽

2007 ◽

Vol 111 (5) ◽

pp. 963-970 ◽

Author(s):

Mehdi D. Esrafili ◽

Fatemeh Elmi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Crystalline Structure ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors

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A Solid-State NMR and Theoretical Study of the17O Electric Field Gradient and Chemical Shielding Tensors of the Oxonium Ion inp-Toluenesulfonic Acid Monohydrate

The Journal of Physical Chemistry A ◽

10.1021/jp994422a ◽

2000 ◽

Vol 104 (17) ◽

pp. 4102-4107 ◽

Author(s):

Gang Wu ◽

Andrea Hook ◽

Shuan Dong ◽

Kazuhiko Yamada

Keyword(s):

Solid State ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Solid State Nmr ◽

Theoretical Study ◽

Chemical Shielding ◽

Toluenesulfonic Acid ◽

Shielding Tensors

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Experimental determination of orientations for the 17O electric-field-gradient and chemical shielding tensors in l-alanine

Solid State Nuclear Magnetic Resonance ◽

10.1016/j.ssnmr.2007.10.006 ◽

2008 ◽

Vol 33 (1-2) ◽

pp. 25-30 ◽

Author(s):

Kazuhiko Yamada ◽

Tadashi Shimizu ◽

Miwako Asanuma ◽

Toshio Yamazaki ◽

Shigeyuki Yokoyama

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Experimental Determination ◽

Field Gradient ◽

Chemical Shielding ◽

Shielding Tensors

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Solid-state 17O NMR study of the electric-field-gradient and chemical shielding tensors in polycrystalline γ-glycine

Solid State Nuclear Magnetic Resonance ◽

10.1016/j.ssnmr.2006.09.001 ◽

2006 ◽

Vol 30 (3-4) ◽

pp. 162-170 ◽

Author(s):

Kazuhiko Yamada ◽

Hisashi Honda ◽

Toshio Yamazaki ◽

Mitsuru Yoshida

Keyword(s):

Solid State ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Chemical Shielding ◽

17O Nmr ◽

Nmr Study ◽

Shielding Tensors

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Experimental determination of the carboxylate oxygen electric-field-gradient and chemical shielding tensors in l-alanine and l-phenylalanine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2006.12.034 ◽

2007 ◽

Vol 843 (1-3) ◽

pp. 45-56 ◽

Author(s):

Kazuhiko Yamada ◽

Miwako Asanuma ◽

Hisashi Honda ◽

Takahiro Nemoto ◽

Toshio Yamazaki ◽

...

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Experimental Determination ◽

Field Gradient ◽

Chemical Shielding ◽

Carboxylate Oxygen ◽

Shielding Tensors

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Beryllium-9 NMR Study of Solid Bis(2,4-pentanedionato-O,O‘)beryllium and Theoretical Studies of9Be Electric Field Gradient and Chemical Shielding Tensors. First Evidence for Anisotropic Beryllium Shielding

The Journal of Physical Chemistry A ◽

10.1021/jp9918003 ◽

1999 ◽

Vol 103 (36) ◽

pp. 7364-7372 ◽

Author(s):

David L. Bryce ◽

Roderick E. Wasylishen

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Theoretical Studies ◽

Chemical Shielding ◽

Nmr Study ◽

Shielding Tensors

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Solid-state17O NMR study of the electric-field-gradient and chemical shielding tensors in polycrystalline amino acids

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2002 ◽

2007 ◽

Vol 45 (7) ◽

pp. 547-556 ◽

Author(s):

Kazuhiko Yamada ◽

Tadashi Shimizu ◽

Masataka Tansho ◽

Takahiro Nemoto ◽

Miwako Asanuma ◽

...

Keyword(s):

Amino Acids ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Chemical Shielding ◽

Nmr Study ◽

Shielding Tensors

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Intermolecular Hydrogen-Bonding Effects on the Amide Oxygen Electric-Field-Gradient and Chemical Shielding Tensors of Benzamide

Journal of the American Chemical Society ◽

10.1021/ja9939789 ◽

2000 ◽

Vol 122 (17) ◽

pp. 4215-4216 ◽

Author(s):

Gang Wu ◽

Kazuhiko Yamada ◽

Shuan Dong ◽

Hiltrud Grondey

Keyword(s):

Hydrogen Bonding ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Intermolecular Hydrogen Bonding ◽

Chemical Shielding ◽

Shielding Tensors

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