Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.
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Toward Structural Correctness: Aquatolide and the Importance of 1D Proton NMR FID ArchivingProtein structure validation and refinement using amide proton chemical shifts derived from quantum mechanicsQuadrannulene: A Nonclassical Fullerene FragmentAnalysis of seven-membered lactones by computational NMR methods: proton NMR chemical shift data are more discriminating than carbon.Application of Computational Chemical Shift Prediction Techniques to the Cereoanhydride Structure Problem-Carboxylate Complications.A guide to small-molecule structure assignment through computation of (¹H and ¹³C) NMR chemical shifts.Recent advances and applications of experimental technologies in marine natural product research.Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systemsA non-Karplus effect: evidence from phosphorus heterocycles and DFT calculations of the dependence of vicinal phosphorus-hydrogen NMR coupling constants on lone-pair conformation.Case study of empirical and computational chemical shift analyses: reassignment of the relative configuration of phomopsichalasin to that of diaporthichalasin.Caryolene-forming carbocation rearrangements.Glycosaminoglycan monosaccharide blocks analysis by quantum mechanics, molecular dynamics, and nuclear magnetic resonance.Walking in the woods with quantum chemistry--applications of quantum chemical calculations in natural products research.Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study.Towards unbiased and more versatile NMR-based structure elucidation: A powerful combination of CASE algorithms and DFT calculations.Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations.Systematic investigation of DFT-GIAO 15N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides.A comparative study of in vitro cytotoxic, antioxidant, and antimicrobial activity of Pt(II), Zn(II), Cu(II), and Co(III) complexes with N-heteroaromatic Schiff base (E)-2-[N'-(1-pyridin-2-yl-ethylidene)hydrazino]acetate.Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound.The structure of tagetitoxin.(1)H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts.Total synthesis of oxidized welwitindolinones and (-)-N-methylwelwitindolinone C isonitrile.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.Stereochemistry of complex marine natural products by quantum mechanical calculations of NMR chemical shifts: solvent and conformational effects on okadaic acidMechanism, kinetics and selectivity of selenocyclization of 5-alkenylhydantoins: an experimental and computational studyThe structure elucidation of isomalyngamide K from the marine cyanobacterium Lyngbya majuscula by experimental and DFT computational methods.N-methylimidazole promotes the reaction of homophthalic anhydride with imines.1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts.Using quantum chemical computations of NMR chemical shifts to assign relative configurations of terpenes from an engineered Streptomyces host.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.Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.Insertion, elimination and isomerisation of olefins at alkylaluminium hydride: an experimental and theoretical study.A geometrical parametrization of C1'-C5' RNA ribose chemical shifts calculated by density functional theory.Simulation of NMR chemical shifts in heterocycles: a method evaluation.Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations.Ion-pairing of phosphonium salts in solution: C-H⋅⋅⋅halogen and C-H⋅⋅⋅π hydrogen bonds.Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.Comparison of GIAO and CSGT for calculating (13) C and (15) N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds.Benchmarking of density functionals for a soft but accurate prediction and assignment of (1) H and (13)C NMR chemical shifts in organic and biological molecules.Accurate density functional theory description of binding constants and NMR chemical shifts of weakly interacting complexes of C60 with corannulene-based molecular bowls.
P2860
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P2860
Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
Calculating accurate proton ch ...... methods and modest basis sets.
@en
Calculating accurate proton ch ...... methods and modest basis sets.
@nl
type
label
Calculating accurate proton ch ...... methods and modest basis sets.
@en
Calculating accurate proton ch ...... methods and modest basis sets.
@nl
prefLabel
Calculating accurate proton ch ...... methods and modest basis sets.
@en
Calculating accurate proton ch ...... methods and modest basis sets.
@nl
P356
P1476
Calculating accurate proton ch ...... methods and modest basis sets
@en
P2093
Rupal Jain
Thomas Bally
P304
P356
10.1021/JO900482Q
P407
P50
P577
2009-06-01T00:00:00Z