Published in Chemistry on July 17, 2006
Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective. J Am Chem Soc (2011) 1.02
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream. J Cheminform (2009) 0.82
Stereochemistry of complex marine natural products by quantum mechanical calculations of NMR chemical shifts: solvent and conformational effects on okadaic acid. Mar Drugs (2014) 0.78
Mechanism, kinetics and selectivity of selenocyclization of 5-alkenylhydantoins: an experimental and computational study. Beilstein J Org Chem (2015) 0.75
Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands. J Mol Model (2015) 0.75
Prediction of the 1H and 13C NMR spectra of alpha-D-glucose in water by DFT methods and MD simulations. J Org Chem (2007) 0.87
"NMR chemosensing" using monolayer-protected nanoparticles as receptors. J Am Chem Soc (2013) 0.87
Computational NMR spectroscopy of organoarsenicals and the natural polyarsenic compound arsenicin A. Chemistry (2008) 0.86
Mimicking enzymes: cooperation between organic functional groups and metal ions in the cleavage of phosphate diesters. Chemistry (2007) 0.86
Insights on nuclease mechanism: the role of proximal ammonium group on phosphate esters cleavage. J Am Chem Soc (2009) 0.82
Effect of the chain length on the structure of ionic liquids: from spatial heterogeneity to ionic liquid crystals. J Phys Chem B (2013) 0.81
Lanthanide-based NMR: a tool to investigate component distribution in mixed-monolayer-protected nanoparticles. J Am Chem Soc (2012) 0.81
DFT study of the NMR properties of xenon in covalent compounds and van der waals complexes-implications for the use of 129Xe as a molecular probe. Chemistry (2003) 0.81
Thermal behaviour and electrochemical properties of bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen dimers. Phys Chem Chem Phys (2012) 0.80
Nuclear spin relaxation driven by intermolecular dipolar interactions: the role of solute-solvent pair correlations in the modeling of spectral density functions. J Phys Chem B (2006) 0.80
Probing the C₆₀ triplet state coupling to nuclear spins inside and out. Philos Trans A Math Phys Eng Sci (2013) 0.80
Through-space spin-spin coupling in van der Waals dimers and CH/pi interacting systems. An ab initio and DFT study. Chemistry (2002) 0.80
Metal-mediated J coupling in DNA base pairs: relativistic DFT predictions. J Am Chem Soc (2007) 0.79
Mapping the nanoparticle-coating monolayer with NMR pseudocontact shifts. Chem Commun (Camb) (2011) 0.79
Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study. Phys Chem Chem Phys (2013) 0.79
Nanoparticle-assisted NMR detection of organic anions: from chemosensing to chromatography. J Am Chem Soc (2015) 0.78
Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate. Magn Reson Chem (2008) 0.78
Computing the (1)H NMR spectrum of a bulk ionic liquid from snapshots of car-parrinello molecular dynamics simulations. Chemphyschem (2007) 0.77
103Rh NMR chemical shifts in organometallic complexes: a combined experimental and density functional study. Chemistry (2004) 0.77
Targeted delivery of photosensitizers: efficacy and selectivity issues revealed by multifunctional ORMOSIL nanovectors in cellular systems. Nanoscale (2013) 0.77
Aggregation behavior of octyl viologen di[bis(trifluoromethanesulfonyl)amide] in nonpolar solvents. J Phys Chem B (2008) 0.77
Isocyanides and arylacetic acids: synthesis and reactivity of 3-aryl-2-acyloxyacrylamides, an example of serendipity-oriented synthesis. Org Lett (2009) 0.77
Fries rearrangement of aryl formates: a mechanistic study by means of 1H, 2H, and 11B NMR spectroscopy and DFT calculations. J Org Chem (2006) 0.77
Viologen-based ionic liquid crystals: induction of a smectic A phase by dimerisation. Phys Chem Chem Phys (2014) 0.76
DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds. Inorg Chem (2008) 0.76
Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods. J Phys Chem B (2006) 0.76
A DFT study of the Karplus-type dependence of vicinal (3)J(Sn-C-X-C), X=N,O,S, in organotin(iv) compounds: application to conformationally flexible systems. Org Biomol Chem (2010) 0.75
Metastable State During Melting and Solid-Solid Phase Transition of [CnMim][NO3] (n = 4-12) Ionic Liquids by Molecular Dynamics Simulation. J Phys Chem B (2017) 0.75
Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra. Dalton Trans (2014) 0.75
Understanding the extraordinary deshielding of 129Xe in a permetallated cryptophane by relativistic DFT. Chemistry (2012) 0.75
13C-isotope labelling for the facilitated NMR analysis of a complex dynamic chemical system. Chem Commun (Camb) (2011) 0.75
Liquid-Liquid Phase Separation of Viologen Bistriflimide/Benzene mixtures: Role of the Dual Ionic and Organic Nature of Ionic Liquids. J Phys Chem B (2020) 0.75
Bis(azobenzene)-based photoswitchable, prochiral, Cα-tetrasubstituted α-amino acids for nanomaterials applications. Chemistry (2011) 0.75
The effect of the anion on the physical properties of trihalide-based N,N-dialkylimidazolium ionic liquids. Org Biomol Chem (2005) 0.75
Thermoinduced lipid oxidation of a culinary oil: a kinetic study of the oxidation products by magnetic resonance spectroscopies. J Phys Chem A (2010) 0.75
Melamine-bridged bis(porphyrin-Zn(II)) receptors: molecular recognition properties. J Org Chem (2009) 0.75
Bulky melamine-based Zn-porphyrin tweezer as a CD probe of molecular chirality. Chirality (2011) 0.75
Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C-H bond activation. Phys Chem Chem Phys (2011) 0.75
Regioselective O-derivatization of quercetin via ester intermediates. An improved synthesis of rhamnetin and development of a new mitochondriotropic derivative. Molecules (2010) 0.75
Detecting intermolecular NOEs by means of a novel DPFGSE pulse sequence. Application to the solvation of carbohydrates in binary mixtures. J Magn Reson (2004) 0.75
Dynamic covalent capture of hydrazides by a phosphonate-target immobilized on resin. Org Biomol Chem (2013) 0.75