A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy

Paul R. Rablen; Shoshannah A. Pearlman; John Finkbiner

doi:10.1021/jp9916889

A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy

The Journal of Physical Chemistry A ◽

10.1021/jp9916889 ◽

1999 ◽

Vol 103 (36) ◽

pp. 7357-7363 ◽

Cited By ~ 121

Author(s):

Paul R. Rablen ◽

Shoshannah A. Pearlman ◽

John Finkbiner

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Density Functional Methods ◽

Functional Methods ◽

Proton Chemical Shifts

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Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

The Journal of Organic Chemistry ◽

10.1021/jo900482q ◽

2009 ◽

Vol 74 (11) ◽

pp. 4017-4023 ◽

Cited By ~ 206

Author(s):

Rupal Jain ◽

Thomas Bally ◽

Paul R. Rablen

Keyword(s):

Density Functional ◽

Organic Molecules ◽

Chemical Shifts ◽

Basis Sets ◽

Density Functional Methods ◽

Functional Methods ◽

Proton Chemical Shifts

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A comparison of density functional methods for the calculation of phosphorus-31 NMR chemical shifts

Physical Chemistry Chemical Physics ◽

10.1039/b000461h ◽

2000 ◽

Vol 2 (10) ◽

pp. 2137-2144 ◽

Cited By ~ 81

Author(s):

Christoph van Wüllen

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Density Functional Methods ◽

Functional Methods

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Comparison of various density functional methods for distinguishing stereoisomers based on computed 1 H or 13 C NMR chemical shifts using diastereomeric penam β-lactams as a test set

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2045 ◽

2007 ◽

Vol 45 (10) ◽

pp. 819-829 ◽

Cited By ~ 36

Author(s):

Keith W. Wiitala ◽

Christopher J. Cramer ◽

Thomas R. Hoye

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Test Set ◽

Nmr Chemical Shifts ◽

Density Functional Methods ◽

Functional Methods ◽

C Nmr

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Chemical Shifts with Hartree-Fock and Density Functional Methods

Calculation of NMR and EPR Parameters ◽

10.1002/3527601678.ch6 ◽

2004 ◽

pp. 83-100 ◽

Cited By ~ 2

Author(s):

Christoph van Wüllen

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution

Journal of Chemical Theory and Computation ◽

10.1021/ct6001016 ◽

2006 ◽

Vol 2 (4) ◽

pp. 1085-1092 ◽

Cited By ~ 106

Author(s):

Keith W. Wiitala ◽

Thomas R. Hoye ◽

Christopher J. Cramer

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Chloroform Solution ◽

Density Functional Methods ◽

Functional Methods ◽

Hybrid Density Functional

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Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.06.025 ◽

2016 ◽

Vol 1090 ◽

pp. 218-224 ◽

Cited By ~ 2

Author(s):

Fabricio M. Oliveira ◽

Luiz C.A. Barbosa ◽

Sergio A. Fernandes ◽

Mateus R. Lage ◽

José Walkimar de M. Carneiro ◽

...

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Density Functional Methods ◽

Functional Methods

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Chemical Shifts with Hartree?Fock and Density Functional Methods

ChemInform ◽

10.1002/chin.200515298 ◽

2005 ◽

Vol 36 (15) ◽

Author(s):

Christoph van Wuellen

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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Structure and reactivity of amorphous silicon nitride investigated with density-functional methods

Journal of Non-Crystalline Solids ◽

10.1016/s0022-3093(01)00676-7 ◽

2001 ◽

Vol 293-295 ◽

pp. 238-243 ◽

Cited By ~ 30

Author(s):

Peter Kroll

Keyword(s):

Silicon Nitride ◽

Amorphous Silicon ◽

Density Functional ◽

Amorphous Silicon Nitride ◽

Density Functional Methods ◽

Functional Methods

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Electronic structure and the minimum conductance of a graphene layer on SiO2from density functional methods

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/19/38/386228 ◽

2007 ◽

Vol 19 (38) ◽

pp. 386228 ◽

Cited By ~ 8

Author(s):

M W C Dharma-wardana

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Graphene Layer ◽

Density Functional Methods ◽

Functional Methods

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Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods

Theoretical Chemistry Accounts ◽

10.1007/s00214-008-0420-0 ◽

2008 ◽

Vol 120 (4-6) ◽

pp. 437-445 ◽

Cited By ~ 6

Author(s):

Sandra Schinzel ◽

Robert Müller ◽

Martin Kaupp

Keyword(s):

Electron Paramagnetic Resonance ◽

Concanavalin A ◽

Density Functional ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Density Functional Methods ◽

Functional Methods ◽

Electron Paramagnetic

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