Al27 NMR chemical shift of Al(OH)4− calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Ernesto Martinez-Baez; Rulin Feng; Carolyn I. Pearce; Gregory K. Schenter; Aurora E. Clark

doi:10.1063/1.5144294

Al27 NMR chemical shift of Al(OH)4− calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

The Journal of Chemical Physics ◽

10.1063/1.5144294 ◽

2020 ◽

Vol 152 (13) ◽

pp. 134303

Author(s):

Ernesto Martinez-Baez ◽

Rulin Feng ◽

Carolyn I. Pearce ◽

Gregory K. Schenter ◽

Aurora E. Clark

Keyword(s):

Chemical Shift ◽

First Principles ◽

Nmr Chemical Shift ◽

Error Cancellation

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First-principles studies of C-13 NMR chemical shift tensors of amino acids in crystal state

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.05.027 ◽

2004 ◽

Vol 682 (1-3) ◽

pp. 73-82 ◽

Cited By ~ 22

Author(s):

Xi Chen ◽

Chang-Guo Zhan

Keyword(s):

Amino Acids ◽

Chemical Shift ◽

First Principles ◽

Nmr Chemical Shift ◽

Chemical Shift Tensors ◽

Crystal State

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Speciation of Peroxovanadium(V) Complexes Studied by First-Principles Molecular Dynamics Simulations and51V NMR Chemical Shift Computations

Vanadium: The Versatile Metal - ACS Symposium Series ◽

10.1021/bk-2007-0974.ch022 ◽

2007 ◽

pp. 312-322 ◽

Cited By ~ 1

Author(s):

Michael Bühl

Keyword(s):

Molecular Dynamics ◽

Chemical Shift ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Nmr Chemical Shift ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Faculty Opinions recommendation of A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1098471.554551 ◽

2007 ◽

Author(s):

Zelda R Wasserman

Keyword(s):

Chemical Shift ◽

Critical Assessment ◽

Scoring Functions ◽

Nmr Chemical Shift

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Faculty Opinions recommendation of Consistent blind protein structure generation from NMR chemical shift data.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1103520.560739 ◽

2008 ◽

Author(s):

Gottfried Otting

Keyword(s):

Protein Structure ◽

Chemical Shift ◽

Nmr Chemical Shift ◽

Structure Generation ◽

Chemical Shift Data ◽

Shift Data

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Faculty Opinions recommendation of Reliable resonance assignments of selected residues of proteins with known structure based on empirical NMR chemical shift prediction.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.725424250.793505650 ◽

2015 ◽

Author(s):

H Jane Dyson ◽

Bryn Fenwick

Keyword(s):

Chemical Shift ◽

Resonance Assignments ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction

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Calculation of13C-NMR chemical shift using the intermediate neglect of differential overlap model

International Journal of Quantum Chemistry ◽

10.1002/qua.560430304 ◽

1992 ◽

Vol 43 (3) ◽

pp. 327-342 ◽

Cited By ~ 11

Author(s):

John David Baker ◽

Michael C. Zerner

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Overlap Model ◽

Neglect Of Differential Overlap

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Tris(trimethylsilyl)methane as an internal13C NMR chemical shift thermometer

Magnetic Resonance in Chemistry ◽

10.1002/(sici)1097-458x(199806)36:13<s118::aid-omr321>3.0.co;2-4 ◽

1998 ◽

Vol 36 (S1) ◽

pp. S118-S124 ◽

Cited By ~ 26

Author(s):

William H. Sikorski ◽

Aaron W. Sanders ◽

Hans J. Reich

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift

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Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

ChemPhysChem ◽

10.1002/cphc.202000985 ◽

2021 ◽

Author(s):

Luther Wang ◽

Alexander B. Elliott ◽

Sean D. Moore ◽

Gregory J. O. Beran ◽

Joshua D. Hartman ◽

...

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Chemical Shift Tensors

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Side-chain conformation and 13C-NMR chemical shift of poly(l-phenylalanine) and oligopeptides containing l-phenylalanine and tyrosine residues in the solid state

Journal of Molecular Structure ◽

10.1016/0022-2860(90)80115-z ◽

1990 ◽

Vol 220 ◽

pp. 251-260 ◽

Cited By ~ 10

Author(s):

Hidetoshi Miyamoto ◽

Tadashi Komoto ◽

Hiromichi Kurosu ◽

Isao Ando ◽

Takuo Ozaki ◽

...

Keyword(s):

Solid State ◽

Chemical Shift ◽

13C Nmr ◽

Chain Conformation ◽

Side Chain ◽

Nmr Chemical Shift ◽

Tyrosine Residues ◽

Side Chain Conformation

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Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences

ChemMedChem ◽

10.1002/cmdc.200600175 ◽

2006 ◽

Vol 1 (11) ◽

pp. 1197-1199 ◽

Cited By ~ 1

Author(s):

Srisunder Subramaniam ◽

Stephen L. Briggs ◽

Allen D. Kline

Keyword(s):

Chemical Shift ◽

Ligand Binding ◽

Proton Nmr ◽

Binding Mode ◽

Nmr Chemical Shift

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