| Year |
Citation |
Score |
| 2024 |
Hoffmann G, Guégan F, Labet V, Joubert L, Chermette H, Morell C, Tognetti V. Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns. Journal of Computational Chemistry. PMID 38580454 DOI: 10.1002/jcc.27363 |
0.78 |
|
| 2023 |
Sobhi C, Merzoud L, Bouasla S, Nacereddine AK, Morell C, Chermette H. Understanding the mechanism and regio- and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theory. Journal of Computational Chemistry. PMID 36708224 DOI: 10.1002/jcc.27080 |
0.345 |
|
| 2022 |
Hernandez-Haro N, Solis-Calero C, Casasnovas R, Morell C, Grand A, Frau J, Ortega-Castro J. Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate. International Journal of Molecular Sciences. 23. PMID 36142522 DOI: 10.3390/ijms231810621 |
0.496 |
|
| 2021 |
Merzoud L, Guégan F, Chermette H, Morell C. Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints. Journal of Computational Chemistry. 42: 1364-1372. PMID 34056727 DOI: 10.1002/jcc.26548 |
0.304 |
|
| 2021 |
Khorief Nacereddine A, Merzoud L, Morell C, Chermette H. A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa-Diels-Alder cycloaddition of substituted diene with benzaldehyde. Journal of Computational Chemistry. 42: 1296-1311. PMID 33931864 DOI: 10.1002/jcc.26547 |
0.334 |
|
| 2021 |
Martínez-Araya JI, Morell C. The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalyst. Journal of Computational Chemistry. PMID 33880780 DOI: 10.1002/jcc.26526 |
0.739 |
|
| 2020 |
Guégan F, Tognetti V, Martínez-Araya JI, Chermette H, Merzoud L, Toro-Labbé A, Morell C. A statistical thermodynamics view of electron density polarisation: application to chemical selectivity. Physical Chemistry Chemical Physics : Pccp. PMID 33073279 DOI: 10.1039/D0Cp03228J |
0.776 |
|
| 2020 |
Geerlings P, Chamorro E, Chattaraj PK, De Proft F, Gázquez JL, Liu S, Morell C, Toro-Labbé A, Vela A, Ayers P. Conceptual density functional theory: status, prospects, issues Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2546-7 |
0.589 |
|
| 2020 |
Lamine W, Boughdiri S, Christ L, Merzoud L, Morell C, Chermette H. Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en] 2 Zn complexes Theoretical Chemistry Accounts. 139: 1-10. DOI: 10.1007/S00214-019-2511-5 |
0.351 |
|
| 2019 |
Guégan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau PD, Morell C. Understanding Chemical Selectivity through Well Selected Excited States. The Journal of Physical Chemistry. A. PMID 31880457 DOI: 10.1021/Acs.Jpca.9B09978 |
0.382 |
|
| 2019 |
Merzoud L, Saal A, Morell C, Chermette H. Substituent Effect on the Himbert Intramolecular Arene/Allene Diels-Alder Reaction: NBO analysis and State Specific Dual Descriptors. The Journal of Physical Chemistry. A. PMID 31714777 DOI: 10.1021/Acs.Jpca.9B08773 |
0.465 |
|
| 2019 |
Manachou M, Morell C, Chermette H, Boughdiri S. Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]-[1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: A DFT study Chemical Physics Letters. 727: 95-104. DOI: 10.1016/J.Cplett.2019.04.054 |
0.443 |
|
| 2018 |
Lakehal S, Lakehal A, Bouchagour M, Morell C, Chermette H. Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2). Journal of Molecular Modeling. 24: 327. PMID 30370435 DOI: 10.1007/S00894-018-3852-Z |
0.304 |
|
| 2018 |
Lamine W, Boughdiri S, Jeanneau E, Sanglar C, Morell C, Christ L, Chermette H. Unexpected Structure of a Helical N -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30238613 DOI: 10.1002/Cphc.201800514 |
0.304 |
|
| 2018 |
Merzoud L, Saal A, Moussaoui R, Ouamerali O, Morell C, Chermette H. Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism. Physical Chemistry Chemical Physics : Pccp. PMID 29855008 DOI: 10.1039/C8Cp00985F |
0.423 |
|
| 2018 |
Guégan F, Lamine W, Chermette H, Morell C. Comment on "Revisiting the definition of local hardness and hardness kernel" by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. Chem. Chem. Phys., 2017, 19, 12355. Physical Chemistry Chemical Physics. 20: 9006-9010. PMID 29542751 DOI: 10.1039/C7Cp04100D |
0.304 |
|
| 2017 |
Bignon E, Chan CH, Morell C, Monari A, Ravanat JL, Dumont E. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28815856 DOI: 10.1002/Chem.201702065 |
0.303 |
|
| 2017 |
Miranda-Quintana RA, González MM, Hernández-Castillo D, Montero-Cabrera LA, Ayers PW, Morell C. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study. Journal of Molecular Modeling. 23: 236. PMID 28735497 DOI: 10.1007/S00894-017-3382-0 |
0.352 |
|
| 2017 |
Tognetti V, Guégan F, Luneau D, Chermette H, Morell C, Joubert L. Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study Theoretical Chemistry Accounts. 136: 85. DOI: 10.1007/S00214-017-2116-9 |
0.352 |
|
| 2016 |
Bignon E, Dršata T, Morell C, Lankaš F, Dumont E. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research. PMID 27986856 DOI: 10.1093/Nar/Gkw1253 |
0.301 |
|
| 2016 |
Levet A, Bordes C, Clément Y, Mignon P, Morell C, Chermette H, Marote P, Lantéri P. Acute aquatic toxicity of organic solvents modeled by QSARs. Journal of Molecular Modeling. 22: 288. PMID 27830479 DOI: 10.1007/S00894-016-3156-0 |
0.323 |
|
| 2016 |
Dumont E, Grüber R, Bignon E, Morell C, Aranda J, Ravanat JL, Tuñón I. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27440482 DOI: 10.1002/Chem.201601287 |
0.34 |
|
| 2016 |
Lamine W, Boughdiri S, Christ L, Morell C, Chermette H. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path Molecular Physics. 1-10. DOI: 10.1080/00268976.2015.1134828 |
0.356 |
|
| 2015 |
Dumont E, Grüber R, Bignon E, Morell C, Moreau Y, Monari A, Ravanat JL. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research. PMID 26656495 DOI: 10.1093/Nar/Gkv1364 |
0.379 |
|
| 2015 |
Bignon E, Gattuso H, Morell C, Dumont E, Monari A. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 11509-16. PMID 26133111 DOI: 10.1002/Chem.201501212 |
0.317 |
|
| 2015 |
De Proft F, Forquet V, Ourri B, Chermette H, Geerlings P, Morell C. Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory. Physical Chemistry Chemical Physics : Pccp. 17: 9359-68. PMID 25760399 DOI: 10.1039/C4Cp05454G |
0.458 |
|
| 2015 |
Tognetti V, Morell C, Joubert L. Quantifying electro/nucleophilicity by partitioning the dual descriptor. Journal of Computational Chemistry. 36: 649-59. PMID 25649932 DOI: 10.1002/Jcc.23840 |
0.354 |
|
| 2015 |
Tognetti V, Morell C, Joubert L. Atomic electronegativities in molecules Chemical Physics Letters. 635: 111-115. DOI: 10.1016/J.Cplett.2015.05.057 |
0.334 |
|
| 2015 |
Morell C, Tognetti V, Bignon E, Dumont E, Hernandez-Haro N, Herrera B, Grand A, Gutiérrez-Oliva S, Joubert L, Toro-Labbé A, Chermette H. Insights into the chemical meanings of the reaction electronic flux Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1730-7 |
0.806 |
|
| 2015 |
Harrath K, Essalah K, Morell C, Chermette H, Boughdiri S. Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1694-7 |
0.325 |
|
| 2014 |
Morell C, Gázquez JL, Vela A, Guégan F, Chermette H. Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors. Physical Chemistry Chemical Physics : Pccp. 16: 26832-42. PMID 25375814 DOI: 10.1039/C4Cp03167A |
0.366 |
|
| 2014 |
Guégan F, Mignon P, Tognetti V, Joubert L, Morell C. Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands. Physical Chemistry Chemical Physics : Pccp. 16: 15558-69. PMID 24953947 DOI: 10.1039/C4Cp01613K |
0.352 |
|
| 2014 |
Grand A, Jorge N, Morell C, Cadet J, Eriksson LA. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product. Journal of Molecular Modeling. 20: 2290. PMID 24863534 DOI: 10.1007/S00894-014-2290-9 |
0.579 |
|
| 2014 |
Pépin-Donat B, Ottone C, Morell C, Lombard C, Lefrançois A, Reiss P, Leclerc M, Sadki S. Electron paramagnetic resonance tracing of electronic transfers in push-pull copolymers/PCBM or nanocrystal composites Journal of Physical Chemistry C. 118: 20647-20660. DOI: 10.1021/Jp505812Q |
0.325 |
|
| 2013 |
Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails. Physical Chemistry Chemical Physics : Pccp. 15: 14465-75. PMID 23892788 DOI: 10.1039/C3Cp51169C |
0.379 |
|
| 2013 |
Labet V, Jorge N, Morell C, Douki T, Grand A, Cadet J, Eriksson LA. UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct--a DFT study of the oxetane intermediate ring opening. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1509-16. PMID 23831678 DOI: 10.1039/C3Pp50069A |
0.799 |
|
| 2013 |
Morell C, Grand A, Toro-Labbé A, Chermette H. Is hyper-hardness more chemically relevant than expected? Journal of Molecular Modeling. 19: 2893-900. PMID 23475291 DOI: 10.1007/S00894-013-1778-Z |
0.687 |
|
| 2013 |
Merouani H, Morell C, Ouddai N, Chermette H. DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links Canadian Journal of Chemistry. 91: 811-820. DOI: 10.1139/Cjc-2012-0521 |
0.339 |
|
| 2012 |
Morell C, Herrera B, Gutiérrez-Oliva S, Cerón ML, Grand A, Toro-Labbé A. A relation between different scales of electrophilicity: are the scales consistent along a chemical reaction? The Journal of Physical Chemistry. A. 116: 7074-81. PMID 22630353 DOI: 10.1021/Jp209955C |
0.791 |
|
| 2012 |
Grand A, Cadet J, Eriksson LA, Labet V, Jorge NL, Schreiber ML, Douki T, Morell C. Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives Theoretical Chemistry Accounts. 131: 1-11. DOI: 10.1007/S00214-012-1187-X |
0.75 |
|
| 2011 |
Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers). The Journal of Physical Chemistry. A. 115: 8032-40. PMID 21634438 DOI: 10.1021/Jp202839U |
0.778 |
|
| 2011 |
Morell C, Ayers PW, Grand A, Chermette H. Application of the electron density force to chemical reactivity. Physical Chemistry Chemical Physics : Pccp. 13: 9601-8. PMID 21503299 DOI: 10.1039/C0Cp02083D |
0.57 |
|
| 2011 |
Berton N, Ottone C, Labet V, De Bettignies R, Bailly S, Grand A, Morell C, Sadki S, Chandezon F. New alternating copolymers of 3,6-carbazoles and dithienylbenzothiadiazoles: Synthesis, characterization, and application in photovoltaics Macromolecular Chemistry and Physics. 212: 2127-2141. DOI: 10.1002/Macp.201100209 |
0.756 |
|
| 2010 |
Labet V, Morell C, Toro-Labbé A, Grand A. Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms. Physical Chemistry Chemical Physics : Pccp. 12: 4142-51. PMID 20379505 DOI: 10.1039/B924589H |
0.788 |
|
| 2010 |
Labet V, Morell C, Douki T, Cadet J, Eriksson LA, Grand A. Hydrolytic deamination of 5,6-dihydrocytosine in a protic medium: a theoretical study. The Journal of Physical Chemistry. A. 114: 1826-34. PMID 20055498 DOI: 10.1021/Jp9049044 |
0.799 |
|
| 2010 |
Morell C, Labet V, Ayers PW, Jorge NL, Grand A. Extending the 'Grochala-Albrecht-Hoffmann approximation' to the determination of the first excited state potential energy profile of a reaction step Chemical Physics Letters. 485: 371-375. DOI: 10.1016/J.Cplett.2009.12.060 |
0.795 |
|
| 2009 |
Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation. 5: 2274-83. PMID 26616614 DOI: 10.1021/Ct900248A |
0.796 |
|
| 2009 |
Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. The Journal of Physical Chemistry. A. 113: 8660-7. PMID 19580251 DOI: 10.1021/Jp902792N |
0.428 |
|
| 2009 |
Morell C, Labet V, Grand A, Chermette H. Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness. Physical Chemistry Chemical Physics : Pccp. 11: 3417-23. PMID 19421543 DOI: 10.1039/B818534D |
0.775 |
|
| 2009 |
Labet V, Grand A, Morell C, Cadet J, Eriksson LA. Mechanism of nitric oxide induced deamination of cytosine. Physical Chemistry Chemical Physics : Pccp. 11: 2379-86. PMID 19325969 DOI: 10.1039/B818669C |
0.79 |
|
| 2009 |
Labet V, Morell C, Cadet J, Eriksson LA, Grand A. Hydrolytic deamination of 5-methylcytosine in protic medium--a theoretical study. The Journal of Physical Chemistry. A. 113: 2524-33. PMID 19220027 DOI: 10.1021/Jp808902J |
0.785 |
|
| 2009 |
Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the chemical behavior of the low excited states through a local chemical potential Journal of Chemical Theory and Computation. 5: 2274-2283. DOI: 10.1021/ct900248a |
0.771 |
|
| 2008 |
Morell C, Ayers PW, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r). Physical Chemistry Chemical Physics : Pccp. 10: 7239-46. PMID 19060968 DOI: 10.1039/B810343G |
0.706 |
|
| 2008 |
Labet V, Morell C, Grand A, Toro-Labbé A. Theoretical study of cytosine deamination from the perspective of the reaction force analysis. The Journal of Physical Chemistry. A. 112: 11487-94. PMID 18928267 DOI: 10.1021/Jp8059097 |
0.782 |
|
| 2008 |
Labet V, Morell C, Grand A, Cadet J, Cimino P, Barone V. Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study. Organic & Biomolecular Chemistry. 6: 3300-5. PMID 18802636 DOI: 10.1039/B805589K |
0.745 |
|
| 2008 |
Morell C, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Chapter 7 Using the reactivity-selectivity descriptor Δ f(r) in organic chemistry Theoretical and Computational Chemistry. 19: 101-117. DOI: 10.1016/S1380-7323(07)80008-2 |
0.681 |
|
| 2008 |
Morell C, Hocquet A, Grand A, Jamart-Grégoire B. A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r) Journal of Molecular Structure: Theochem. 849: 46-51. DOI: 10.1016/J.Theochem.2007.10.014 |
0.561 |
|
| 2008 |
Labet V, Grand A, Morell C, Cadet J, Eriksson LA. Proton catalyzed hydrolytic deamination of cytosine: A computational study Theoretical Chemistry Accounts. 120: 429-435. DOI: 10.1007/S00214-008-0418-7 |
0.793 |
|
| 2007 |
Grand A, Morell C, Labet V, Cadet J, Eriksson LA. *H atom and *OH radical reactions with 5-methylcytosine. The Journal of Physical Chemistry. A. 111: 8968-72. PMID 17722896 DOI: 10.1021/Jp0737799 |
0.778 |
|
| 2007 |
Ayers PW, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8240-7. PMID 17639522 DOI: 10.1002/Chem.200700365 |
0.413 |
|
| 2006 |
Xerri B, Morell C, Grand A, Cadet J, Cimino P, Barone V. Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: A theoretical approach. Organic & Biomolecular Chemistry. 4: 3986-92. PMID 17047880 DOI: 10.1039/B609134B |
0.534 |
|
| 2006 |
Xerri B, Morell C, Grand A, Cadet J, Cimino P, Barone V. Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: A theoretical approach. Organic & Biomolecular Chemistry. 4: 3986-92. PMID 17047880 DOI: 10.1039/B609134B |
0.534 |
|
| 2006 |
Morell C, Grand A, Toro-Labbé A. Theoretical support for using the Δf(r) descriptor Chemical Physics Letters. 425: 342-346. DOI: 10.1016/J.Cplett.2006.05.003 |
0.651 |
|
| 2005 |
Morell C, Grand A, Toro-Labbé A. New dual descriptor for chemical reactivity. The Journal of Physical Chemistry. A. 109: 205-12. PMID 16839107 DOI: 10.1021/Jp046577A |
0.651 |
|
| 2005 |
Morell C, Grand A, Toro-Labbé A. New dual descriptor for chemical reactivity. The Journal of Physical Chemistry. A. 109: 205-12. PMID 16839107 DOI: 10.1021/Jp046577A |
0.651 |
|
| 2003 |
Cadet J, Grand A, Morell C, Letelier JR, Moncada JL, Toro-Labbé A. Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine Journal of Physical Chemistry A. 107: 5334-5341. DOI: 10.1021/Jp021976W |
0.7 |
|
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