(Q51725938)

10 April 2018

title

Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? (English)

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10 April 2018

author

Antony John Williams

5

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10 April 2018

Mikhail E Elyashberg

1

object named as

Mikhail Elyashberg

1 reference

10 April 2018

author name string

Kirill Blinov

2

1 reference

10 April 2018

Yegor Smurnyy

3

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10 April 2018

Tatiana Churanova

4

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10 April 2018

publication date

1 March 2010

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10 April 2018

Magnetic Resonance in Chemistry

published in

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10 April 2018

volume

48

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10 April 2018

issue

3

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10 April 2018

page(s)

219-229

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10 April 2018

HOSE — a novel substructure code

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Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream

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10 July 2022

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Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches.

10 July 2022

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Structure reassignment of the fungal metabolite TAEMC161 as the phytotoxin viridiol

10 July 2022

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Predicting NMR spectra by computational methods: structure revision of hexacyclinol

10 July 2022

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Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts

10 July 2022

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Coriatone and corianlactone, two novel sesquiterpenes from Coriaria nepalensis

10 July 2022

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Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substances.

10 July 2022

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Comparison of various density functional methods for distinguishing stereoisomers based on computed1H or13C NMR chemical shifts using diastereomeric penam β-lactams as a test set

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Performance validation of neural network based (13)C NMR prediction using a publicly available data source

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Structure-NMR chemical shift relationships for novel functionalized derivatives of quinoxalines

10 July 2022

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Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H,13C,15N,19F) and DFT approach to their structural assignment

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products

10 July 2022

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Structural elucidation of nitro-substituted five-membered aromatic heterocycles utilizing GIAO DFT calculations.

10 July 2022

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A multi-standard approach for GIAO (13)C NMR calculations.

10 July 2022

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Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

10 July 2022

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NMR study of 5-substituted pyrazolo[3,4-c]pyridine derivatives

10 July 2022

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Structure revision of spiroleucettadine, a sponge alkaloid with a bicyclic core meager in H-atoms

10 July 2022

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Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Using neural networks for (13)c NMR chemical shift prediction-comparison with traditional methods

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Belizeanolide, a cytotoxic macrolide from the dinoflagellate Prorocentrum belizeanum.

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE).

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Stereostructure assignment of medium-sized rings through an NMR-computational combined approach. Application to the new germacranes ketopelenolides C and D.

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

The unexpected isolation of CTP-431, a novel thiopyrone from the sponge Cacospongia mycofijiensis

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra

10 July 2022

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https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

A systematic approach for the generation and verification of structural hypotheses

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

13C-NMR spectra of santalol derivatives: a comparison of DFT-based calculations and database-oriented prediction techniques

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Are deterministic expert systems for computer-assisted structure elucidation obsolete?

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Remarks on GIAO-DFT predictions of 13C chemical shifts

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Regression formulae for ab initio and density functional calculated chemical shifts

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

GIAO/DFT evaluation of 13C NMR chemical shifts of selected acetals based on DFT optimized geometries

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

First diamino Daphniphyllum alkaloid, daphnipaxinin, with an unprecedented heterohexacyclic skeleton from Daphniphyllum paxianum.

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Development of a fast and accurate method of 13C NMR chemical shift prediction

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Artarborol, a nor-caryophyllane sesquiterpene alcohol from Artemisia arborescens. stereostructure assignment through concurrence of NMR data and computational analysis

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

Computer-Based Structure Determination: Then and Now

10 July 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MRC.2571

10 July 2022

Identifiers

DOI

10.1002/MRC.2571

1 reference

10 April 2018

PubMed ID

20108257

1 reference

10 April 2018