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List of works by Lucas C. Ducati

A critical evaluation of the s-cis–trans isomerism of 2-acetylpyrrole and its N-methyl derivative through infrared and NMR spectroscopies and theoretical calculations

scientific article published on 25 July 2013

A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media.

scientific article published on 19 September 2017

A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories.

scientific article

Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of (31)P lone pairs

scientific article published in January 2010

Conformational Analysis and Electronic Interactions of Some 4'-Substituted-2-ethylthio-phenylacetates

scientific article published on 13 April 2015

Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies

scientific article published on 21 February 2014

Conformational preferences for some 5-substituted 2-acetylthiophenes through infrared spectroscopy and theoretical calculations

scientific article published on 26 May 2011

Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches

scientific article published on 26 September 2019

Difference between ²JC2H3 and ²JC3H2 spin-spin couplings in heterocyclic five- and six-membered rings as a probe for studying σ-ring currents: a quantum chemical analysis.

scientific article published on 5 September 2010

Effects of stereoelectronic interactions on the relativistic spin–orbit and paramagnetic components of the 13C NMR shielding tensors of dihaloethenes

scientific article published on 01 July 2015

Experimental, SOPPA(CCSD), and DFT Analysis of Substitutent Effects on NMR1JCFCoupling Constants in Fluorobenzene Derivatives

article

Formation of isomers of anionic hemiesters of sugars and carbonic acid in aqueous medium

scientific article

Heavy Halogen Atom Effect on13C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study

scientific article published on 01 September 2009

Molecules with all triple bonds: OCBBCO, N2BBN2, and [OBBBBO](2-)

scientific article published on 01 October 2009

Phenylalanine and tyrosine methyl ester intramolecular interactions and conformational analysis by 1H NMR and infrared spectroscopies and theoretical calculations

article

Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding

scientific article published on 01 October 2018

Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

scientific article published on 06 December 2018

Revisiting NMR through-space J(FF) spin-spin coupling constants for getting insight into proximate F---F interactions

scientific article published on 30 June 2014

Stereochemical dependence of 3JCH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives

scientific article published on 23 November 2011

Studies on the s-cis-trans isomerism for some furan derivatives through IR and NMR spectroscopies and theoretical calculations

scientific article published on 17 November 2012

Synthesis and Diels-Alder reactions of a benzo[5]radialene derivative

scientific article published on 18 July 2014

The halogen effect on the 13C NMR chemical shift in substituted benzenes

scientific article published on 01 April 2018

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes

scientific article published on 21 July 2017

Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure

scientific article published on 13 February 2018

Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.

scientific article

Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2J(FF) couplings.

scientific article

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