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Electronic state of small and large cavities for methane hydrate
Electronic state of small and large cavities for methane hydrate
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Electronic state of small and large cavities for methane hydrate

Ida, T. ; Mizuno, M. ; Endo, K.

Journal of computational chemistry, 2002-08, Vol.23 (11), p.1071-1075 [Periódico revisado por pares]

New York: Wiley Subscription Services, Inc., A Wiley Company

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Analysis of 13C NMR chemical shielding and XPS for cellulose and chitosan by DFT calculations using the model molecules
Analysis of 13C NMR chemical shielding and XPS for cellulose and chitosan by DFT calculations using the model molecules
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Analysis of 13C NMR chemical shielding and XPS for cellulose and chitosan by DFT calculations using the model molecules

DANIELACHE, Sebastian ; MIZUNO, Motohiro ; SHIMADA, Shingo ; ENDO, Kazunaka ; IDA, Tomonori ; TAKAOKA, Kazuchiyo ; KURMAEV, Ernst Z

Polymer journal, 2005, Vol.37 (1), p.21-29 [Periódico revisado por pares]

Tokyo: Society of Polymer Science

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3
The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles
The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles
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The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles

Zahn, Sarah L. V. ; Hammerich, Ole ; Hansen, Poul Erik ; Sauer, Stephan P. A.

Journal of computational chemistry, 2021-07, Vol.42 (18), p.1248-1262 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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4
An improved statistical approach for conformational analysis from 13C NMR chemical shifts
An improved statistical approach for conformational analysis from 13C NMR chemical shifts
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An improved statistical approach for conformational analysis from 13C NMR chemical shifts

Cotos-Yáñez, Tomás R. ; Pérez-González, Ana ; Iglesias, Beatriz ; Muñoz, Luis

Chemometrics and intelligent laboratory systems, 2021-10, Vol.217, p.104416, Article 104416 [Periódico revisado por pares]

Elsevier B.V

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5
Calculating nuclear magnetic resonance chemical shifts in solvated systems
Calculating nuclear magnetic resonance chemical shifts in solvated systems
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Calculating nuclear magnetic resonance chemical shifts in solvated systems

Casabianca, Leah B.

Magnetic resonance in chemistry, 2020-07, Vol.58 (7), p.611-624 [Periódico revisado por pares]

England: Wiley Subscription Services, Inc

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6
On the HALA effect in the NMR carbon shielding constants of the compounds containing heavy p-elements
On the HALA effect in the NMR carbon shielding constants of the compounds containing heavy p-elements
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On the HALA effect in the NMR carbon shielding constants of the compounds containing heavy p-elements

Rusakov, Yu. Yu ; Rusakova, Irina L. ; Krivdin, Leonid B.

International journal of quantum chemistry, 2016-10, Vol.116 (19), p.1404-1412 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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7
The use of MM/QM calculations of 13C and 15N chemical shifts in the conformational analysis of alkyl substituted anilines
The use of MM/QM calculations of 13C and 15N chemical shifts in the conformational analysis of alkyl substituted anilines
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The use of MM/QM calculations of 13C and 15N chemical shifts in the conformational analysis of alkyl substituted anilines

Abraham, Raymond J. ; Cooper, Marcus Ashley

Magnetic resonance in chemistry, 2020-06, Vol.58 (6), p.520-531 [Periódico revisado por pares]

Bognor Regis: Wiley Subscription Services, Inc

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8
NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors
NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors
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NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

Cui, Jinlei ; Olmsted, David L. ; Mehta, Anil K. ; Asta, Mark ; Hayes, Sophia E.

Angewandte Chemie International Edition, 2019-03, Vol.58 (13), p.4210-4216 [Periódico revisado por pares]

Weinheim: Wiley Subscription Services, Inc

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9
Counterintuitive deshielding on the 13C NMR chemical shift for the trifluoromethyl anion
Counterintuitive deshielding on the 13C NMR chemical shift for the trifluoromethyl anion
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Counterintuitive deshielding on the 13C NMR chemical shift for the trifluoromethyl anion

Viesser, Renan V. ; Tormena, Cláudio F.

Magnetic resonance in chemistry, 2020-06, Vol.58 (6), p.540-547 [Periódico revisado por pares]

Bognor Regis: Wiley Subscription Services, Inc

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10
The 13C chemical shift and the anisotropy effect of the carbene electron‐deficient centre: Simple means to characterize the electron distribution of carbenes
The 13C chemical shift and the anisotropy effect of the carbene electron‐deficient centre: Simple means to characterize the electron distribution of carbenes
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The 13C chemical shift and the anisotropy effect of the carbene electron‐deficient centre: Simple means to characterize the electron distribution of carbenes

Kleinpeter, Erich ; Koch, Andreas

Magnetic resonance in chemistry, 2020-03, Vol.58 (3), p.280-292 [Periódico revisado por pares]

Bognor Regis: Wiley Subscription Services, Inc

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