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1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory
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inferred← citeshttps://doi.org/10.1038/s41598-022-24647-yopenalex-snapshot
Precisely predicting the 1H and 13C NMR chemical shifts in new types of nerve agents and building spectra database
inferred← citeshttps://doi.org/10.1039/9781837678020-00263openalex-snapshot
Basis Sets for Calculating Nuclear Magnetic Resonance Parameters
inferred← citeshttps://doi.org/10.1039/c6ra28420eopenalex-snapshot
Efficient strategy toward saturated N,P-heterocycles. Synthesis of l,2-azaphospholidines and extension to the preparation of azaphosphacane and azaphosphanane higher homologues
inferred← citeshttps://doi.org/10.1039/c7sc01127jopenalex-snapshot
A complex stereochemical relay approach to the antimalarial alkaloid ocimicide A 1 . Evidence for a structural revision
inferred← citeshttps://doi.org/10.1039/c8nj02909aopenalex-snapshot
Bio-activated intramolecular anti -aza-Michael addition: stereoselective synthesis of hydantoin derivatives
inferred← citeshttps://doi.org/10.1039/c8sc00234gopenalex-snapshot
Total synthesis of the reported structure of ceanothine D via a novel macrocyclization strategy
inferred← citeshttps://doi.org/10.1039/c9cp04819gopenalex-snapshot
Computational study of aromaticity, 1 H NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives
inferred← citeshttps://doi.org/10.1039/d0sc00442aopenalex-snapshot
DP4-AI automated NMR data analysis: straight from spectrometer to structure
inferred← citeshttps://doi.org/10.1039/d1qo00034aopenalex-snapshot
Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
inferred← citeshttps://doi.org/10.1039/d2cp02048copenalex-snapshot
Newly identified C–H⋯O hydrogen bond in histidine
inferred← citeshttps://doi.org/10.1039/d3cp05471copenalex-snapshot
The accuracy limit of chemical shift predictions for species in aqueous solution
inferred← citeshttps://doi.org/10.1039/d4dd00098fopenalex-snapshot
Universal neural network potentials as descriptors: towards scalable chemical property prediction using quantum and classical computers
inferred← citeshttps://doi.org/10.1039/d5an00240kopenalex-snapshot
A validated experimental NMR parameter dataset of organic molecules to assist benchmarking of 3D structure determination methods
inferred← citeshttps://doi.org/10.1039/d5dt02493eopenalex-snapshot
Combined DFT protocol for the calculation of 31 P NMR shifts in platinum complexes
inferred← citeshttps://doi.org/10.1039/d5ob01323bopenalex-snapshot
Stereochemical revision of brevipetins E and F: ellagitannin dimers with opposite hexahydroxydiphenoyl atropisomerism
inferred← citeshttps://doi.org/10.1055/a-2107-4571openalex-snapshot
Synthesis of (2-Aminopyrimidin-4-yl)(pyridin-4-yl)methanone and Derivatives
inferred← citeshttps://doi.org/10.1055/s-0041-1737242openalex-snapshot
On the Structure of Thailandene A: Synthetic Examination of the Cryptic Natural Product Aided by a Theoretical Approach
inferred← citeshttps://doi.org/10.1063/5.0139044openalex-snapshot
Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study
inferred← citeshttps://doi.org/10.1063/5.0159119openalex-snapshot
On the specialization of Gaussian basis sets for core-dependent properties
inferred← citeshttps://doi.org/10.1080/00387010.2026.2650375openalex-snapshot
DFT-based investigation on dihydrodehydrodiconiferyl-9-O-sulfate in methanol: insights into spectroscopy (IR, Raman, and NMR), reactivity, and topology analyses
inferred← citeshttps://doi.org/10.1080/02678292.2023.2227979openalex-snapshot
Molecular scale insights from NMR studies of hybrid systems formed via doping silver QDs in 6CHBT liquid crystal: a quantitative investigation of their optoelectronic properties
inferred← citeshttps://doi.org/10.1126/sciadv.aaz0421openalex-snapshot
A metal-free blue chromophore derived from plant pigments
inferred← citeshttps://doi.org/10.1126/science.aar7785openalex-snapshot
The human gut bacterial genotoxin colibactin alkylates DNA
inferred← citeshttps://doi.org/10.1134/s0036024419130235openalex-snapshot
Synthesis, Structural Characterization, Spectroscopic Properties, and Theoretical Investigation of Siderol Acetate
inferred← citeshttps://doi.org/10.1134/s1070363224120211openalex-snapshot
Calculation of 13C NMR Shifts of Atoms Directly Bound to Platinum
inferred← citeshttps://doi.org/10.1186/s13321-018-0305-8openalex-snapshot
An automated framework for NMR chemical shift calculations of small organic molecules
inferred← citeshttps://doi.org/10.1186/s13321-022-00587-7openalex-snapshot
An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts
inferred← citeshttps://doi.org/10.1371/journal.pone.0203604openalex-snapshot
Experimental and computational studies on a protonated 2-pyridinyl moiety and its switchable effect for the design of thermolytic devices
inferred← citeshttps://doi.org/10.1590/0001-3765202320220766openalex-snapshot
Theoretical study of Gibbs free energy and NMR chemical shifts, of the effect of methyl substituents on the isomers of (E)-1-(α,Ꞵ-Dimethylbenzyliden)-2,2-diphenylhydrazine
inferred← citeshttps://doi.org/10.20944/preprints202308.1026.v1openalex-snapshot
Withdrawn: Study of the Molecular Architectures of 2-(4-Chlorophenyl)-5-(Pyrrolidin-1-Yl)-2H-1,2,3-Triazole-4-Carboxylic Acid as the Potential Anticancer Drug by Their Vibrational Spectra and Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.3389/fchem.2020.00270openalex-snapshot
Overexpression of Global Regulator PbrlaeA Leads to the Discovery of New Polyketide in Fungus Penicillium Brocae HDN-12-143
inferred← citeshttps://doi.org/10.3389/fenrg.2020.00114openalex-snapshot
An Investigation Into the Upgrading Process of Lignin Model Dimer—Phenethyl Phenyl Ether by in situ2H NMR and GC-MS
inferred← citeshttps://doi.org/10.3389/fmicb.2020.600983openalex-snapshot
Induction of New Lactam Derivatives From the Endophytic Fungus Aplosporella javeedii Through an OSMAC Approach
inferred← citeshttps://doi.org/10.3389/fmicb.2024.1458622openalex-snapshot
Aplospojaveedins A–C, unusual sulfur-containing alkaloids produced by the endophytic fungus Aplosporella javeedii using OSMAC strategy
inferred← citeshttps://doi.org/10.3389/fmolb.2021.756219openalex-snapshot
Towards Elucidating Structure–Spectra Relationships in Rhamnogalacturonan II: Computational Protocols for Accurate 13C and 1H Shifts for Apiose and Its Borate Esters
inferred← citeshttps://doi.org/10.3389/fntpr.2023.1321043openalex-snapshot
Are we still chasing molecules that were never there? The role of quantum chemical simulations of NMR parameters in structural reassignment of natural products
inferred← citeshttps://doi.org/10.3390/ijms21114139openalex-snapshot
Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers
inferred← citeshttps://doi.org/10.3390/ijms22094378openalex-snapshot
A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations
inferred← citeshttps://doi.org/10.3390/ijms24065841openalex-snapshot
Isolation and NMR Scaling Factors for the Structure Determination of Lobatolide H, a Flexible Sesquiterpene from Neurolaena lobata
inferred← citeshttps://doi.org/10.3390/ijms24108947openalex-snapshot
Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis
inferred← citeshttps://doi.org/10.3390/ijms27198582openalex-snapshot
Green Foxtail-Derived Endophytic Fungus Chaetomium novozelandicum SV7 Produced Orsellinic Acid Ester Glycosides Active Against Rice Blast Pathogen
inferred← citeshttps://doi.org/10.3390/ma15165507openalex-snapshot
Experimental and Computational Study of Novel Pyrazole Azo Dyes as Colored Materials for Light Color Paints
inferred← citeshttps://doi.org/10.3390/md18060281openalex-snapshot
Pyrenosetin D, a New Pentacyclic Decalinoyltetramic Acid Derivative from the Algicolous Fungus Pyrenochaetopsis sp. FVE-087
inferred← citeshttps://doi.org/10.3390/md19050281openalex-snapshot
Neuronal Modulators from the Coral-Associated Fungi Aspergillus candidus
inferred← citeshttps://doi.org/10.3390/md21020095openalex-snapshot
Bioactivity and Metabolome Mining of Deep-Sea Sediment-Derived Microorganisms Reveal New Hybrid PKS-NRPS Macrolactone from Aspergillus versicolor PS108-62
inferred← citeshttps://doi.org/10.3390/molecules200711875openalex-snapshot
Investigations on Synperiplanar and Antiperiplanar Isomers of Losartan: Theoretical and Experimental NMR Studies
inferred← citeshttps://doi.org/10.3390/molecules27092668openalex-snapshot
DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
inferred← citeshttps://doi.org/10.3390/molecules28062449openalex-snapshot
DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking
inferred← citeshttps://doi.org/10.3390/molecules28237729openalex-snapshot
NMR “Finger Prints” of N-Heterocyclic Carbenes, DFT Analysis: Scopes and Limitations
inferred← citeshttps://doi.org/10.3390/molecules29030594openalex-snapshot
Structure Revision of Formyl Phloroglucinol Meroterpenoids: A Unified Approach Using NMR Fingerprinting and DFT NMR and ECD Analyses
inferred← citeshttps://doi.org/10.3390/molecules29246052openalex-snapshot
DFT Approach for Predicting 13C NMR Shifts of Atoms Directly Coordinated to Pt: Scopes and Limitations
inferred← citeshttps://doi.org/10.3390/molecules31111831openalex-snapshot
Combined DFT Protocol for the Calculation of One-Bond 31P-31P Indirect Nuclear Spin–Spin Couplings
inferred← citeshttps://doi.org/10.3390/pharmaceutics15071802openalex-snapshot
Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime
inferred← citeshttps://doi.org/10.3390/pharmaceutics15122686openalex-snapshot
Study of the Molecular Architectures of 2-(4-Chlorophenyl)-5-(pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylic Acid Using Their Vibrational Spectra, Quantum Chemical Calculations and Molecular Docking with MMP-2 Receptor
inferred← citeshttps://doi.org/10.3390/toxins12110685openalex-snapshot
In Silico Modeling of Spirolides and Gymnodimines: Determination of S Configuration at Butenolide Ring Carbon C-4
inferred← citeshttps://doi.org/10.3390/v14071437openalex-snapshot
HPLC-Based Purification and Isolation of Potent Anti-HIV and Latency Reversing Daphnane Diterpenes from the Medicinal Plant Gnidia sericocephala (Thymelaeaceae)
inferred← citeshttps://doi.org/10.3998/ark.5550190.p009.427openalex-snapshot
Possible interactions between fused pyrazole derivative and magnesium ions - NMR experiments and theoretical calculations
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