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Lucas Colucci Ducati
Lucas Colucci Ducati
Professor do Instituto de Química, Universidade de São Paulo
Overená e-mailová adresa na: iq.usp.br - Domovská stránka
Názov
Citované v
Citované v
Rok
Molecules with All Triple Bonds: OCBBCO, N2BBN2, and [OBBBBO]2−
LC Ducati, N Takagi, G Frenking
The Journal of Physical Chemistry A 113 (43), 11693-11698, 2009
872009
Transuranic hybrid materials: Crystallographic and computational metrics of supramolecular assembly
RG Surbella III, LC Ducati, KL Pellegrini, BK McNamara, J Autschbach, ...
Journal of the American Chemical Society 139 (31), 10843-10855, 2017
722017
The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes
RV Viesser, LC Ducati, CF Tormena, J Autschbach
Chemical science 8 (9), 6570-6576, 2017
552017
The halogen effect on the 13 C NMR chemical shift in substituted benzenes
RV Viesser, LC Ducati, CF Tormena, J Autschbach
Physical Chemistry Chemical Physics 20 (16), 11247-11259, 2018
472018
Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms
KP Carter, M Kalaj, RG Surbella III, LC Ducati, J Autschbach, CL Cahill
Chemistry–A European Journal 23 (61), 15355-15369, 2017
472017
Heavy Halogen Atom Effect on 13C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study
AC Neto, LC Ducati, R Rittner, CF Tormena, RH Contreras, G Frenking
Journal of Chemical Theory and Computation 5 (9), 2222-2228, 2009
442009
Proposal for crystallization of 3-amino-4-halo-5-methylisoxazoles: an energetic and topological approach
MAP Martins, AR Meyer, AZ Tier, K Longhi, LC Ducati, HG Bonacorso, ...
CrystEngComm 17 (38), 7381-7391, 2015
412015
Experimental, SOPPA(CCSD), and DFT Analysis of Substitutent Effects on NMR 1JCF Coupling Constants in Fluorobenzene Derivatives
JD Vilcachagua, LC Ducati, R Rittner, RH Contreras, CF Tormena
The Journal of Physical Chemistry A 115 (7), 1272-1279, 2011
362011
Are hydrogen bonds responsible for glycine conformational preferences?
RA Cormanich, LC Ducati, R Rittner
Chemical Physics 387 (1-3), 85-91, 2011
332011
Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of 31P Lone Pairs
RH Contreras, G Gotelli, LC Ducati, TM Barbosa, CF Tormena
The Journal of Physical Chemistry A 114 (2), 1044-1051, 2010
322010
Revisiting NMR Through-Space JFF Spin–Spin Coupling Constants for Getting Insight into Proximate F---F Interactions
RH Contreras, T Llorente, LC Ducati, CF Tormena
The Journal of Physical Chemistry A 118 (27), 5068-5075, 2014
262014
Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
A Philips, A Marchenko, LC Ducati, J Autschbach
Journal of Chemical Theory and Computation 15 (1), 509-519, 2018
242018
Conformational preferences for some 5-substituted 2-acetylthiophenes through infrared spectroscopy and theoretical calculations
R Rittner, LC Ducati, CF Tormena, BC Fiorin, CB Braga
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 79 (5 …, 2011
242011
Effects of stereoelectronic interactions on the relativistic spin–orbit and paramagnetic components of the 13 C NMR shielding tensors of dihaloethenes
RV Viesser, LC Ducati, J Autschbach, CF Tormena
Physical Chemistry Chemical Physics 17 (29), 19315-19324, 2015
232015
Conformational Analysis and Intramolecular Interactions of l-Proline Methyl Ester and Its N-Acetylated Derivative through Spectroscopic and Theoretical Studies
CB Braga, LC Ducati, CF Tormena, R Rittner
The Journal of Physical Chemistry A 118 (9), 1748-1758, 2014
232014
Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4]
Y Abdullayev, V Abbasov, LC Ducati, A Talybov, J Autschbach
ChemistryOpen 5 (5), 460-469, 2016
222016
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
DH Pereira, LC Ducati, R Rittner, R Custodio
Journal of molecular modeling 20, 1-14, 2014
222014
The lack of intramolecular hydrogen bonding and the side chain effect in alanine conformers
RA Cormanich, LC Ducati, R Rittner
Journal of Molecular Structure 1014, 12-16, 2012
222012
Thermochromic uranyl isothiocyanates: influencing charge transfer bands with supramolecular structure
RG Surbella III, LC Ducati, J Autschbach, NP Deifel, CL Cahill
Inorganic Chemistry 57 (5), 2455-2471, 2018
212018
A theoretical investigation of the dictating forces in small amino acid conformational preferences: The case of glycine, sarcosine and N, N-dimethylglycine
RA Cormanich, LC Ducati, CF Tormena, R Rittner
Chemical Physics 421, 32-38, 2013
212013
Systém momentálne nemôže vykonať operáciu. Skúste to neskôr.
Články 1–20