Christophe Morell
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New dual descriptor for chemical reactivity
C Morell, A Grand, A Toro-Labbé
The Journal of Physical Chemistry A 109 (1), 205-212, 2005
Theoretical support for using the Δf (r) descriptor
C Morell, A Grand, A Toro-Labbé
Chemical Physics Letters 425 (4-6), 342-346, 2006
Understanding the Woodward–Hoffmann rules by using changes in electron density
PW Ayers, C Morell, F De Proft, P Geerlings
Chemistry–A European Journal 13 (29), 8240-8247, 2007
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
C Cárdenas, N Rabi, PW Ayers, C Morell, P Jaramillo, P Fuentealba
The Journal of Physical Chemistry A 113 (30), 8660-8667, 2009
Conceptual density functional theory: status, prospects, issues
P Geerlings, E Chamorro, PK Chattaraj, F De Proft, JL Gázquez, S Liu, ...
Theoretical Chemistry Accounts 139 (2), 1-18, 2020
Theoretical aspects of chemical reactivity
A Toro-Labbé
Elsevier, 2006
Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δ f (r)
C Morell, PW Ayers, A Grand, S Gutiérrez-Oliva, A Toro-Labbe
Physical Chemistry Chemical Physics 10 (48), 7239-7246, 2008
Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness
C Morell, V Labet, A Grand, H Chermette
Physical Chemistry Chemical Physics 11 (18), 3417-3423, 2009
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
C Morell, JL Gázquez, A Vela, F Guégan, H Chermette
Physical Chemistry Chemical Physics 16 (48), 26832-26842, 2014
A proposal for an extended dual descriptor: a possible solution when frontier molecular orbital theory fails
V Tognetti, C Morell, PW Ayers, L Joubert, H Chermette
Physical Chemistry Chemical Physics 15 (34), 14465-14475, 2013
A conceptual DFT study of hydrazino peptides: assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf (r)
C Morell, A Hocquet, A Grand, B Jamart-Grégoire
Journal of Molecular Structure: THEOCHEM 849 (1-3), 46-51, 2008
Probing the reactivity of singlet oxygen with purines
E Dumont, R Grüber, E Bignon, C Morell, Y Moreau, A Monari, JL Ravanat
Nucleic acids research 44 (1), 56-62, 2016
Is hyper-hardness more chemically relevant than expected?
C Morell, A Grand, A Toro-Labbé, H Chermette
Journal of molecular modeling 19 (7), 2893-2900, 2013
Hydrolytic Deamination of 5-Methylcytosine in Protic Medium A Theoretical Study
V Labet, C Morell, J Cadet, LA Eriksson, A Grand
The Journal of Physical Chemistry A 113 (11), 2524-2533, 2009
Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study
V Labet, C Morell, A Grand, J Cadet, P Cimino, V Barone
Organic & Biomolecular Chemistry 6 (18), 3300-3305, 2008
Theoretical study of cytosine deamination from the perspective of the reaction force analysis
V Labet, C Morell, A Grand, A Toro-Labbé
The Journal of Physical Chemistry A 112 (45), 11487-11494, 2008
Quantifying electro/nucleophilicity by partitioning the dual descriptor
V Tognetti, C Morell, L Joubert
Journal of Computational Chemistry 36 (9), 649-659, 2015
Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B‐DNA Helix
E Dumont, R Grüber, E Bignon, C Morell, J Aranda, JL Ravanat, I Tuñón
Chemistry–A European Journal 22 (35), 12358-12362, 2016
Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands
F Guégan, P Mignon, V Tognetti, L Joubert, C Morell
Physical Chemistry Chemical Physics 16 (29), 15558-15569, 2014
Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine
J Cadet, A Grand, C Morell, JR Letelier, JL Moncada, A Toro-Labbé
The Journal of Physical Chemistry A 107 (27), 5334-5341, 2003
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