(Q47892542)

6 February 2018

title

Hartree-Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components (English)

1 reference

6 February 2018

Teobald Kupka

1

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ORCID Public Data File 2021

author name string

Branko Ruscic

series ordinal

2

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6 February 2018

Robert E Botto

series ordinal

3

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6 February 2018

publication date

1 May 2003

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6 February 2018

Solid State Nuclear Magnetic Resonance

published in

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6 February 2018

volume

23

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6 February 2018

issue

3

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6 February 2018

page(s)

145-167

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6 February 2018

A 13C solid-state NMR investigation of the alkynyl carbon chemical shift tensors for 2-butyne-1,4-diol

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1 reference

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7 January 2021

Experimental and TheoreticalabInitioStudy of the13C−13C Spin−Spin Coupling and1H and13C Shielding Tensors in Ethane, Ethene, and Ethyne

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Relationship of 13C NMR chemical shift tensors to diffraction structures

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

An ab initio study of amide proton shift tensor dependence on local protein structure.

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Orientation of amide-nitrogen-15 chemical shift tensors in peptides: a quantum chemical study.

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7 January 2021

Magnitudes and Orientations of the Principal Elements of the1H Chemical Shift,1H−15N Dipolar Coupling, and15N Chemical Shift Interaction Tensors in15Nε1-Tryptophan and15Nπ-Histidine Side Chains Determined by Three-Dimensional Solid-State NMR Spec

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7 January 2021

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

The accurate determination of molecular equilibrium structures

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Toward Hartree−Fock- and Density Functional Complete Basis-Set-Predicted NMR Parameters

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

The atomization energy and proton affinity of NH3. An ab initio calibration study

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

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https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations.

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7 January 2021

An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules

1 reference

https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

NMR Shielding Tensors and Indirect Spin-Spin Coupling Tensors in HCN, HNC, CH3CN, and Ch3NC Molecules

1 reference

https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

Proton magnetic shielding tensor in liquid water.

1 reference

https://api.crossref.org/works/10.1016%2FS0926-2040%2802%2900020-6

7 January 2021

10.1016/S0926-2040(02)00020-6

Identifiers

DOI

1 reference

6 February 2018

1 reference

6 February 2018