(Q45791466)

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On the accuracy of the GIAO-DFT calculation of 15N NMR chemical shifts of the nitrogen-containing heterocycles--a gateway to better agreement with experiment at lower computational cost

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scholarly article

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

On the accuracy of the GIAO-DFT calculation of 15N NMR chemical shifts of the nitrogen-containing heterocycles--a gateway to better agreement with experiment at lower computational cost (English)

1 reference

Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

Leonid B Krivdin

3

object named as

Leonid B Krivdin

1 reference

Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

author name string

Dmitry O Samultsev

1

1 reference

Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

Valentin A Semenov

2

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

publication date

27 February 2014

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

Magnetic Resonance in Chemistry

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

52

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

5

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

222-230

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Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Self-interaction correction to density-functional approximations for many-electron systems

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Accurate and simple analytic representation of the electron-gas correlation energy

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Generalized Gradient Approximation Made Simple

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

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A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: mixed basis set and ONIOM methods combined with a complete basis set extrapolation

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

General atomic and molecular electronic structure system

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Quantum mechanical continuum solvation models.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

NMR nomenclature. Nuclear spin properties and conventions for chemical shifts (IUPAC Recommendations 2001)

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Site-Specific Variations of Carbonyl Chemical Shift Anisotropies in Proteins

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Modern quantum chemical methods for calculating spin–spin coupling constants: theoretical basis and structural applications in chemistry

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4055

21 January 2018

Identifiers

10.1002/MRC.4055

1 reference

Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

16 December 2017

http://europepmc.org/abstract/MED/24573615

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