Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional

Yan Zhao; Donald G. Truhlar

doi:10.1021/jp804583d

Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional

The Journal of Physical Chemistry A ◽

10.1021/jp804583d ◽

2008 ◽

Vol 112 (30) ◽

pp. 6794-6799 ◽

Cited By ~ 62

Author(s):

Yan Zhao ◽

Donald G. Truhlar

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shielding ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Shielding Constants ◽

Nuclear Magnetic

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

Journal of Chemical Theory and Computation ◽

10.1021/ct700285j ◽

2008 ◽

Vol 4 (2) ◽

pp. 267-277 ◽

Cited By ~ 45

Author(s):

Jacob Kongsted ◽

Kestutis Aidas ◽

Kurt V. Mikkelsen ◽

Stephan P. A. Sauer

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Hydrogen Bonding ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Shielding Constants ◽

Nuclear Magnetic

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

Journal of Computational Chemistry ◽

10.1002/jcc.20641 ◽

2007 ◽

Vol 28 (15) ◽

pp. 2431-2442 ◽

Cited By ~ 49

Author(s):

Anan Wu ◽

Ying Zhang ◽

Xin Xu ◽

Yijing Yan

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Functional Models ◽

Shielding Constants ◽

Nuclear Magnetic

Predicting9Be Nuclear Magnetic Resonance Chemical Shielding Tensors Utilizing Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja046712x ◽

2004 ◽

Vol 126 (44) ◽

pp. 14651-14658 ◽

Cited By ~ 58

Author(s):

Paul G. Plieger ◽

Kevin D. John ◽

Timothy S. Keizer ◽

T. Mark McCleskey ◽

Anthony K. Burrell ◽

...

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors ◽

Nuclear Magnetic

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00965 ◽

2017 ◽

Vol 13 (2) ◽

pp. 525-536 ◽

Cited By ~ 12

Author(s):

Casper Steinmann ◽

Lars Andersen Bratholm ◽

Jógvan Magnus Haugaard Olsen ◽

Jacob Kongsted

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Chemical Shift ◽

Dft Calculations ◽

Density Functional ◽

Functional Theory ◽

Shielding Constants ◽

Polarizable Embedding ◽

Nuclear Magnetic

Density Functional Theory and Its Application to Nuclear Magnetic Resonance Shielding Constants

ChemInform ◽

10.1002/chin.200419298 ◽

2004 ◽

Vol 35 (19) ◽

Author(s):

Philip J. Wilson

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Shielding Constants ◽

Nuclear Magnetic

Density Functional Theory and its Application to Nuclear Magnetic Resonance Shielding Constants

Annual Reports on NMR Spectroscopy ◽

10.1016/s0066-4103(03)49003-0 ◽

2003 ◽

pp. 117-168 ◽

Cited By ~ 7

Author(s):

PHILIP J WILSON

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Shielding Constants ◽

Nuclear Magnetic

The importance of current contributions to shielding constants in density-functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02682b ◽

2015 ◽

Vol 17 (28) ◽

pp. 18834-18842 ◽

Cited By ~ 15

Author(s):

Sarah Reimann ◽

Ulf Ekström ◽

Stella Stopkowicz ◽

Andrew M. Teale ◽

Alex Borgoo ◽

...

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Sources Of Error ◽

Shielding Constants ◽

Nuclear Magnetic

The sources of error in the calculation of nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined.

Varying the fraction of orbital exchange in density functional theory: Influence on nuclear magnetic resonance shielding constants

The Journal of Chemical Physics ◽

10.1063/1.1477926 ◽

2002 ◽

Vol 116 (23) ◽

pp. 10139-10147 ◽

Cited By ~ 21

Author(s):

Philip J. Wilson ◽

David J. Tozer

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Shielding Constants ◽

Nuclear Magnetic

Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01006 ◽

2018 ◽

Vol 14 (2) ◽

pp. 619-637 ◽

Cited By ~ 15

Author(s):

Georgi L. Stoychev ◽

Alexander A. Auer ◽

Róbert Izsák ◽

Frank Neese

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Field Calculation ◽

Chemical Shielding ◽

Atomic Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Shielding Constants ◽

Self Consistent Field ◽

Nuclear Magnetic

Solvent Dependence of14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent

Journal of Chemical Theory and Computation ◽

10.1021/ct900258f ◽

2009 ◽

Vol 5 (9) ◽

pp. 2284-2300 ◽

Cited By ~ 9

Author(s):

Raphael F. Ribeiro ◽

Aleksandr V. Marenich ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Chemical Shielding ◽

Electron Densities ◽

Solvent Dependence ◽

Shielding Constants ◽

Nuclear Magnetic