(Q50087481)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

title

Doubling the power of DP4 for computational structure elucidation (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

Jonathan M. Goodman

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

author name string

K E B Parkes

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

T Agback

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

publication date

1 October 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

Organic and Biomolecular Chemistry

7 April 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

volume

15

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

issue

42

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

page(s)

8998-9007

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry

7 April 2020

cites work

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Walking in the woods with quantum chemistry--applications of quantum chemical calculations in natural products research

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Towards theory driven structure elucidation of complex natural products: mandelalides and coibamide A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Phleghenrines A-D and Neophleghenrine A, Bioactive and Structurally Rigid Lycopodium Alkaloids from Phlegmariurus henryi.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Leiodermatolide, a potent antimitotic macrolide from the marine sponge Leiodermatium sp.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

13C NMR analysis of 3,6-dihydro-2H-pyrans: assignment of remote stereochemistry using axial shielding effects.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Total synthesis of jiadifenolide

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Relativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Expanding DP4: application to drug compounds and automation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Density functional theory calculation of 13C NMR shifts of diazaphenanthrene alkaloids: reinvestigation of the structure of samoquasine A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC7OB01379E

21 January 2018

Identifiers

DOI

10.1039/C7OB01379E

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29044273%20AND%20SRC:MED&resulttype=core&format=json

release_ibw236s7dngypd3wvv2ujmq4zi

7 April 2020

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/ibw236s7dngypd3wvv2ujmq4zi

mapped directly with Wikidata item

24 November 2022

based on heuristic

1 reference