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Magnetic Resonance in Chemistry : MRC
|
November 11, 2023
Can simple 'molecular' corrections outperform projector augmented-wave density functional theory in the prediction of <sup>35</sup> Cl electric field gradient tensor parameters for chlorine-containing crystalline systems?
Cory M Widdifield, Fatemeh Zakeri
Physical Chemistry Chemical Physics : PCCP
|
February 10, 2025
<sup>1</sup>H isotropic chemical shift metrics for NMR crystallography of powdered molecular organics
Fatemeh Zakeri, Cory M Widdifield
Physical Chemistry Chemical Physics : PCCP
|
August 13, 2009
Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr(2)
Cory M Widdifield, David L Bryce
The Journal of Physical Chemistry. A
|
September 24, 2010
Solid-state (127)I NMR and GIPAW DFT study of metal iodides and their hydrates: structure, symmetry, and higher-order quadrupole-induced effects
Cory M Widdifield, David L Bryce
The Journal of Physical Chemistry. A
|
July 13, 2006
A solid-state 39K and 13C NMR study of polymeric potassium metallocenes
Cory M Widdifield, Robert W Schurko
The Journal of Physical Chemistry. A
|
January 21, 2010
Solid-state (79/81)Br NMR and gauge-including projector-augmented wave study of structure, symmetry, and hydration state in alkaline earth metal bromides
Cory M Widdifield, David L Bryce
Chemical Communications (Cambridge, England)
|
April 27, 2016
Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics
Cory M Widdifield, Harry Robson, Paul Hodgkinson
Physical Chemistry Chemical Physics : PCCP
|
May 31, 2014
Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration
Cory M Widdifield, Igor Moudrakovski, David L Bryce
The Journal of Physical Chemistry. A
|
April 11, 2025
NMR Crystallography Structure Determinations with <sup>1</sup>H Chemical Shifts. GIPAW DFT Calculation Quality Can Be Substantially Degraded, but Nearly Identical Outputs Relative to Benchmark Computations Are Obtained: Why and So What?
Cory M Widdifield, Navjot Kaur, Khoa Minh Nghi Nguyen
Physical Chemistry Chemical Physics : PCCP
|
June 2, 2011
Definitive solid-state 185/187Re NMR spectral evidence for and analysis of the origin of high-order quadrupole-induced effects for I=5/2
Cory M Widdifield, Alex D Bain, David L Bryce
Page
of 4
Search research articles
Search
Showing results (1-10 of 32) with videos related to
Sort By:
Page
of 4
Magnetic Resonance in Chemistry : MRC
|
November 11, 2023
Can simple 'molecular' corrections outperform projector augmented-wave density functional theory in the prediction of <sup>35</sup> Cl electric field gradient tensor parameters for chlorine-containing crystalline systems?
Cory M Widdifield, Fatemeh Zakeri
Physical Chemistry Chemical Physics : PCCP
|
February 10, 2025
<sup>1</sup>H isotropic chemical shift metrics for NMR crystallography of powdered molecular organics
Fatemeh Zakeri, Cory M Widdifield
Physical Chemistry Chemical Physics : PCCP
|
August 13, 2009
Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr(2)
Cory M Widdifield, David L Bryce
The Journal of Physical Chemistry. A
|
September 24, 2010
Solid-state (127)I NMR and GIPAW DFT study of metal iodides and their hydrates: structure, symmetry, and higher-order quadrupole-induced effects
Cory M Widdifield, David L Bryce
The Journal of Physical Chemistry. A
|
July 13, 2006
A solid-state 39K and 13C NMR study of polymeric potassium metallocenes
Cory M Widdifield, Robert W Schurko
The Journal of Physical Chemistry. A
|
January 21, 2010
Solid-state (79/81)Br NMR and gauge-including projector-augmented wave study of structure, symmetry, and hydration state in alkaline earth metal bromides
Cory M Widdifield, David L Bryce
Chemical Communications (Cambridge, England)
|
April 27, 2016
Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics
Cory M Widdifield, Harry Robson, Paul Hodgkinson
Physical Chemistry Chemical Physics : PCCP
|
May 31, 2014
Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration
Cory M Widdifield, Igor Moudrakovski, David L Bryce
The Journal of Physical Chemistry. A
|
April 11, 2025
NMR Crystallography Structure Determinations with <sup>1</sup>H Chemical Shifts. GIPAW DFT Calculation Quality Can Be Substantially Degraded, but Nearly Identical Outputs Relative to Benchmark Computations Are Obtained: Why and So What?
Cory M Widdifield, Navjot Kaur, Khoa Minh Nghi Nguyen
Physical Chemistry Chemical Physics : PCCP
|
June 2, 2011
Definitive solid-state 185/187Re NMR spectral evidence for and analysis of the origin of high-order quadrupole-induced effects for I=5/2
Cory M Widdifield, Alex D Bain, David L Bryce
Page
of 4