An automated framework for NMR chemical shift calculations of small organic molecules (Q58114782)

7

object named as

Nancy M. Washton

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author name string

Yasemin Yesiltepe

1

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Jamie R Nuñez

2

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Sean M Colby

3

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Dennis G Thomas

4

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Mark I Borkum

5

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Patrick N Reardon

6

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Thomas O Metz

8

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Justin G Teeguarden

9

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Niranjan Govind

10

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Ryan S Renslow

11

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Jamie R. Nuñez

2

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Sean M. Colby

3

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Dennis G. Thomas

4

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Mark I. Borkum

5

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Patrick N. Reardon

6

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Thomas O. Metz

8

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Justin G. Teeguarden

9

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Ryan S. Renslow

Journal of Cheminformatics

11

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language of work or name

English

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publication date

26 October 2018

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published in

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volume

10

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page(s)

52

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issue

1

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copyright license

Creative Commons Attribution 4.0 International

start time

26 October 2018

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April 2022 Public Data File from Crossref

copyright status

copyrighted

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exact match

https://scigraph.springernature.com/pub.10.1186/s13321-018-0305-8

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cites work

750 MHz 1H and 1H-13C NMR spectroscopy of human blood plasma

1 reference

12 December 2020

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

12 December 2020

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

1 reference

12 December 2020

'Metabonomics': understanding the metabolic responses of living systems to pathophysiological stimuli via multivariate statistical analysis of biological NMR spectroscopic data

1 reference

12 December 2020

Calculated and experimental NMR chemical shifts of p-menthane-3,9-diols. A combination of molecular dynamics and quantum mechanics to determine the structure and the solvent effects.

1 reference

12 December 2020

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1 reference

12 December 2020

Metabolomics – the link between genotypes and phenotypes

1 reference

12 December 2020

Accurate prediction of proton chemical shifts. II. Peptide analogues

1 reference

12 December 2020

Metabonomics: a platform for studying drug toxicity and gene function

1 reference

12 December 2020

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

1 reference

12 December 2020

Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: conformational analysis and Boltzmann-averaged GIAO 13C NMR chemical shifts.

1 reference

12 December 2020

Plant metabolomics: large-scale phytochemistry in the functional genomics era.

1 reference

12 December 2020

Understanding 'Global' Systems Biology: Metabonomics and the Continuum of Metabolism

1 reference

12 December 2020

The role of hyperconjugation in the conformational analysis of methylcyclohexane and methylheterocyclohexanes

1 reference

12 December 2020

Quantitative Metabolome Analysis Using Capillary Electrophoresis Mass Spectrometry

1 reference

12 December 2020

Potential of metabolomics as a functional genomics tool.

1 reference

12 December 2020

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

1 reference

12 December 2020

Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory.

1 reference

12 December 2020

Metabonomics: its potential as a tool in toxicology for safety assessment and data integration

1 reference

12 December 2020

Chemical space and biology

1 reference

12 December 2020

METLIN: a metabolite mass spectral database

1 reference

12 December 2020

XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification

1 reference

12 December 2020

Magnetic Communication through Functionalized Nanotubes: A Theoretical Study

1 reference

12 December 2020

Accuracy vs time dilemma on the prediction of NMR chemical shifts: a case study (chloropyrimidines).

1 reference

12 December 2020

Chemical structure indexing of toxicity data on the internet: moving toward a flat world

1 reference

12 December 2020

Mass spectrometry-based metabolomics

1 reference

12 December 2020

FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: a combined experimental and theoretical study

1 reference

12 December 2020

Basis Set Exchange: A Community Database for Computational Sciences

1 reference

12 December 2020

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: the density functional models.

1 reference

12 December 2020

1 reference

12 December 2020

Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts

1 reference

12 December 2020

Ab initio calculations of NMR chemical shifts

1 reference

12 December 2020

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

1 reference

12 December 2020

(1)H, (13)C, (15)N NMR and (n)J(C, H) coupling constants investigation of 3-piperidino-propylamine: a combined experimental and theoretical study

1 reference

12 December 2020

Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional

1 reference

12 December 2020

HMDB: a knowledgebase for the human metabolome

1 reference

12 December 2020

A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride).

1 reference

12 December 2020

Structure revision of hassananes with use of quantum mechanical 13C NMR chemical shifts and UV-vis absorption spectra

1 reference

12 December 2020

Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.

1 reference

12 December 2020

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

1 reference

12 December 2020

Comparison of different theory models and basis sets in the calculations of structures and 13C NMR spectra of [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin.

1 reference

12 December 2020

The thermodynamic properties and molecular structure of cyclohexane, methylcyclohexane, ethylcyclonexane and the seven dimethylcyclohexanes

1 reference

12 December 2020

In silico fragmentation for computer assisted identification of metabolite mass spectra

1 reference

12 December 2020

Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability

1 reference

12 December 2020

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), ﬁrst order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

1 reference

12 December 2020

Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers

1 reference

12 December 2020

Identification of "known unknowns" utilizing accurate mass data and chemical abstracts service databases

1 reference

12 December 2020

Quantum-chemical simulation of 1H NMR spectra. 2. Comparison of DFT-based procedures for computing proton-proton coupling constants in organic molecules

1 reference

12 December 2020

Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical anal

1 reference

12 December 2020

Screening and characterization of natural antioxidants in four Glycyrrhiza species by liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry

1 reference

12 December 2020

Open Babel: An open chemical toolbox

2 references

12 December 2020

https://opencitations.net/index/coci/api/v1/citations/10.1186/1758-2946-3-33

11 September 2021

Identification of "known unknowns" utilizing accurate mass data and ChemSpider

1 reference

12 December 2020

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

1 reference

12 December 2020

Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations

1 reference

12 December 2020

Structural, vibrational, electronic, NMR and reactivity analyses of 2-amino-4H-chromene-3-carbonitrile (ACC) by ab initio HF and DFT calculations

1 reference

12 December 2020

Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene

1 reference

12 December 2020

XCMS Online: a web-based platform to process untargeted metabolomic data

1 reference

12 December 2020

The rhizosphere microbiome and plant health.

1 reference

12 December 2020

Application of the multi-standard methodology for calculating 1H NMR chemical shifts

1 reference

12 December 2020

Case study of empirical and computational chemical shift analyses: reassignment of the relative configuration of phomopsichalasin to that of diaporthichalasin

1 reference

12 December 2020

Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO-LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study.

1 reference

12 December 2020

HMDB 3.0--The Human Metabolome Database in 2013

1 reference

12 December 2020

A view from above: cloud plots to visualize global metabolomic data

1 reference

12 December 2020

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

1 reference

12 December 2020

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.

1 reference

12 December 2020

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.

1 reference

12 December 2020

Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of (13)C chemical shifts

1 reference

12 December 2020

A guide to small-molecule structure assignment through computation of (¹H and ¹³C) NMR chemical shifts

1 reference

12 December 2020

1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory

1 reference

12 December 2020

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine.

1 reference

12 December 2020

(1)H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts

1 reference

12 December 2020

Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics.

1 reference

12 December 2020

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels.

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

State of the art and perspectives in the application of quantum chemical prediction of 1 H and 13 C chemical shifts and scalar couplings for structural elucidation of organic compounds

1 reference

12 December 2020

Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry

1 reference

12 December 2020

A grayanotox-9(11)-ene derivative from Rhododendron brachycarpum and its structural assignment via a protocol combining NMR and DP4 plus application

1 reference

12 December 2020

Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?

1 reference

12 December 2020

Searching molecular structure databases using tandem MS data: are we there yet?

1 reference

12 December 2020

Structural Elucidation of cis/trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry

1 reference

12 December 2020

Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method

1 reference

12 December 2020

Enhanced metabolite annotation via dynamic retention time prediction: Steroidogenesis alterations as a case study

1 reference

12 December 2020

LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility-Mass Spectrometry-Based Lipidomics.

1 reference

12 December 2020

Bypassing the Kohn-Sham equations with machine learning

1 reference

12 December 2020

Doubling the power of DP4 for computational structure elucidation.

1 reference

12 December 2020

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

1 reference

12 December 2020

Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus

1 reference

12 December 2020

Assessment of density functional methods for nuclear magnetic resonance shielding calculations

1 reference

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1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

A new mixing of Hartree–Fock and local density‐functional theories

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

Hydrogen/Deuterium Isotope Effects on the NMR Chemical Shifts and Geometries of Intermolecular Low-Barrier Hydrogen-Bonded Complexes

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

ChemSpider: An Online Chemical Information Resource

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

Evaluation of various DFT protocols for computing1H and13C chemical shifts to distinguish stereoisomers: diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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1 reference

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1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0305-8

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3 January 2022

Identifiers

DOI

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DBLP publication ID

journals/jcheminf/YesiltepeNCTBRW18

1 reference

DBLP Dataset 2021-01-02