Ikuti
Christophe Morell
Judul
Dikutip oleh
Dikutip oleh
Tahun
New dual descriptor for chemical reactivity
C Morell, A Grand, A Toro-Labbé
The journal of physical chemistry A 109 (1), 205-212, 2005
13482005
Theoretical support for using the Δf (r) descriptor
C Morell, A Grand, A Toro-Labbé
Chemical Physics Letters 425 (4-6), 342-346, 2006
4272006
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), 36, 2020
3782020
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
2762007
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
2422009
Theoretical aspects of chemical reactivity
A Toro-Labbé
Elsevier, 2006
1702006
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
1162008
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
912009
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
892013
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
842014
Is hyper-hardness more chemically relevant than expected?
C Morell, A Grand, A Toro-Labbé, H Chermette
Journal of molecular modeling 19, 2893-2900, 2013
832013
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
662016
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
632008
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
572008
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
502009
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
492008
Quantifying electro/nucleophilicity by partitioning the dual descriptor
V Tognetti, C Morell, L Joubert
Journal of Computational Chemistry 36 (9), 649-659, 2015
472015
Molecular Dynamics Insights into Polyamine–DNA Binding Modes: Implications for Cross‐Link Selectivity
E Bignon, CH Chan, C Morell, A Monari, JL Ravanat, E Dumont
Chemistry–A European Journal 23 (52), 12845-12852, 2017
452017
Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms
V Labet, C Morell, A Toro-Labbé, A Grand
Physical Chemistry Chemical Physics 12 (16), 4142-4151, 2010
422010
Acute aquatic toxicity of organic solvents modeled by QSARs
A Levet, C Bordes, Y Clément, P Mignon, C Morell, H Chermette, ...
Journal of molecular modeling 22, 1-14, 2016
402016
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