(Q43706105)

26 November 2017

1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts (English)

1 reference

26 November 2017

John S Lomas

1

1 reference

26 November 2017

8 September 2014

1 reference

Magnetic Resonance in Chemistry

26 November 2017

1 reference

26 November 2017

52

1 reference

26 November 2017

12

1 reference

26 November 2017

745-754

1 reference

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

26 November 2017

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Predicting NMR spectra by computational methods: structure revision of hexacyclinol

21 January 2018

1 reference

Complete prediction of the 1H NMR spectrum of organic molecules by DFT calculations of chemical shifts and spin-spin coupling constants

21 January 2018

1 reference

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

21 January 2018

1 reference

Improving the accuracy of computed 13C NMR shift predictions by specific environment error correction: fragment referencing.

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8.

21 January 2018

1 reference

1H NMR spectra of ethane-1,2-diol and other vicinal diols in benzene: GIAO/DFT shift calculations.

21 January 2018

1 reference

1H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations

21 January 2018

1 reference

1H NMR spectra of butane-1,4-diol and other 1,4-diols: DFT calculation of shifts and coupling constants.

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Quantum mechanical continuum solvation models.

21 January 2018

1 reference

Continuous surface charge polarizable continuum models of solvation. I. General formalism.

21 January 2018

1 reference

(1) H NMR Spectra. Part 28: Proton chemical shifts and couplings in three-membered rings. A ring current model for cyclopropane and a novel dihedral angle dependence for (3) J(HH) couplings involving the epoxy proton.

21 January 2018

1 reference

1H chemical shifts in NMR: Part 23, the effect of dimethyl sulphoxide versus chloroform solvent on 1H chemical shifts

21 January 2018

1 reference

1H chemical shifts in NMR: Part 22-Prediction of the 1H chemical shifts of alcohols, diols and inositols in solution, a conformational and solvation investigation

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Theoretical calculation of the OH vibrational overtone spectra of 1,5-pentanediol and 1,6-hexanediol.

21 January 2018

1 reference

Intramolecular OH···π interactions in alkenols and alkynols

21 January 2018

1 reference

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

Self‐Consistent Perturbation Theory. II. Extension to Open Shells

21 January 2018

1 reference

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

21 January 2018

1 reference

An accurate density functional method for the study of magnetic properties: the PBE0 model

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/MRC.4130

1 reference

26 November 2017

1 reference

PubMed ID

25199903