(Q40643589)

22 September 2017

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

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22 September 2017

John S Lomas

1

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22 September 2017

10 August 2015

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Magnetic Resonance in Chemistry

22 September 2017

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22 September 2017

54

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22 September 2017

1

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22 September 2017

28-38

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Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods.

22 September 2017

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Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution

21 January 2018

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Ab initio calculations of NMR chemical shifts

21 January 2018

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

21 January 2018

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NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination.

21 January 2018

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

21 January 2018

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

21 January 2018

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Comprehensive strategy for proton chemical shift prediction: linear prediction with nonlinear corrections.

21 January 2018

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Quantum mechanical continuum solvation models.

21 January 2018

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Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent.

21 January 2018

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Nuclear magnetic shielding and quadrupole coupling tensors in liquid water: a combined molecular dynamics simulation and quantum chemical study

21 January 2018

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

21 January 2018

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Thermal and solvent effects on the NMR and UV parameters of some bioreductive drugs.

21 January 2018

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Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers.

21 January 2018

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NMR solvent shifts of acetonitrile from frozen density embedding calculations

21 January 2018

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Theoretical analysis of solvent effects on nitrogen NMR chemical shifts in oxazoles and oxadiazoles

21 January 2018

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Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug.

21 January 2018

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Solvation effects on chemical shifts by embedded cluster integral equation theory

21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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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

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

21 January 2018

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

21 January 2018

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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

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

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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Nuclear magnetic resonance and ab initio studies of small complexes formed between water and pyridine derivatives in solid and liquid phases.

21 January 2018

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Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

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Computational investigation of the photoinduced homolytic dissociation of water in the pyridine-water complex.

21 January 2018

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

21 January 2018

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Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

21 January 2018

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Properties and Spectroscopies

21 January 2018

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Different models for the calculation of solvent effects on 17O nuclear magnetic shielding

21 January 2018

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DFT, ab initio, NMR, and NBO analyses of Nα-substituted hydrazino acetamides: Experimental vs theoretical values

21 January 2018

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GIAO-HDFT scaling factor for 13C NMR chemical shifts calculation

21 January 2018

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

21 January 2018

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Solvent effects on13C and15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

21 January 2018

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COMPUTATIONAL NMR INVESTIGATION OF RADIOSENSITIZER IN SOLUTION

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/MRC.4312

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22 September 2017

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PubMed ID

26256675