All Stories

  1. Nucleosomal embedding reshapes the dynamics of abasic sites

    Article • February 2020, Cold Spring Harbor Laboratory Press

    Professor christophe Morell

  2. Conceptual density functional theory: status, prospects, issues

    Article • Theoretical Chemistry Accounts, January 2020, Springer Science + Business Media

    Professor christophe Morell

  3. A statistical thermodynamics view of electron density polarisation: application to chemical selectivity

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor christophe Morell

  4. Understanding Chemical Selectivity through Well Selected Excited States

    Article • The Journal of Physical Chemistry A, December 2019, American Chemical Society (ACS)

    Professor christophe Morell

  5. 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

    Article • Theoretical Chemistry Accounts, November 2019, Springer Science + Business Media

    Professor christophe Morell

  6. Evidencing under-barrier phenomena in a Yb(iii) SMM: a joint luminescence/neutron diffraction/SQUID study

    Article • Inorganic Chemistry Frontiers, January 2019, Royal Society of Chemistry

    Professor christophe Morell

  7. Coordination chemistry of Zn 2+ with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis

    Article • Journal of Computational Chemistry, December 2018, Wiley

    Professor christophe Morell

  8. Does the gradient-regulated connection improve the description of correlated metal bond properties?

    Article • International Journal of Quantum Chemistry, November 2018, Wiley

    Professor christophe Morell

  9. Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

    Article • Journal of Molecular Modeling, October 2018, Springer Science + Business Media

    Professor christophe Morell

  10. Unexpected Structure of a Helical N4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies

    Article • ChemPhysChem, September 2018, Wiley

    Professor christophe Morell

  11. 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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor christophe Morell

  12. 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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor christophe Morell

  13. Teaching an old molecule new tricks: evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac]

    Article • Inorganic Chemistry Frontiers, January 2018, Royal Society of Chemistry

    Professor christophe Morell

  14. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process

    Article • Scientific Reports, August 2017, Springer Science + Business Media

    Professor christophe Morell

  15. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity

    Article • Chemistry - A European Journal, August 2017, Wiley

    Professor christophe Morell

  16. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

    Article • Journal of Molecular Modeling, July 2017, Springer Science + Business Media

    Professor christophe Morell

  17. Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

    Article • Theoretical Chemistry Accounts, July 2017, Springer Science + Business Media

    Professor christophe Morell

  18. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

    Article • Nucleic Acids Research, February 2017, Oxford University Press (OUP)

    Professor christophe Morell

  19. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

    Article • Nucleic Acids Research, December 2016, Oxford University Press (OUP)

    Professor christophe Morell

  20. Acute aquatic toxicity of organic solvents modeled by QSARs

    Article • Journal of Molecular Modeling, November 2016, Springer Science + Business Media

    Professor christophe Morell

  21. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity

    Article • The Journal of Physical Chemistry Letters, September 2016, American Chemical Society (ACS)

    Professor christophe Morell

  22. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

    Article • Nucleic Acids Research, September 2016, Oxford University Press (OUP)

    Professor christophe Morell

  23. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix

    Article • Chemistry - A European Journal, July 2016, Wiley

    Professor christophe Morell

  24. Solvent database and in silico classification: A new methodology for solvent substitution and its application for microencapsulation process

    Article • International Journal of Pharmaceutics, July 2016, Elsevier

    Professor christophe Morell

  25. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path

    Article • Molecular Physics, January 2016, Taylor & Francis

    Professor christophe Morell

  26. Towards the first theoretical scale of the trans effect in octahedral complexes

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor christophe Morell

  27. Probing the reactivity of singlet oxygen with purines

    Article • Nucleic Acids Research, December 2015, Oxford University Press (OUP)

    Professor christophe Morell

  28. Insights into the chemical meanings of the reaction electronic flux

    Article • Theoretical Chemistry Accounts, October 2015, Springer Science + Business Media

    Professor christophe Morell

  29. Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules

    Article • ChemPhysChem, September 2015, Wiley

    Dr Linda Feketeova, Professor christophe Morell

  30. Atomic electronegativities in molecules

    Article • Chemical Physics Letters, August 2015, Elsevier

    Professor christophe Morell

  31. Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study

    Article • Theoretical Chemistry Accounts, July 2015, Springer Science + Business Media

    Professor christophe Morell

  32. DNA Photosensitization by an “Insider”: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside

    Article • Chemistry - A European Journal, July 2015, Wiley

    Professor christophe Morell

  33. Quantifying electro/nucleophilicity by partitioning the dual descriptor

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Professor christophe Morell

  34. Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor christophe Morell

  35. Electron Paramagnetic Resonance Tracing of Electronic Transfers in Push–Pull Copolymers/PCBM or Nanocrystal Composites

    Article • The Journal of Physical Chemistry C, August 2014, American Chemical Society (ACS)

    Professor christophe Morell

  36. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product

    Article • Journal of Molecular Modeling, May 2014, Springer Science + Business Media

    Professor christophe Morell

  37. Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor christophe Morell

  38. Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor christophe Morell

  39. DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links

    Article • Canadian Journal of Chemistry, September 2013, Canadian Science Publishing

    Professor christophe Morell

  40. UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct — a DFT study of the oxetane intermediate ring opening

    Article • Photochemical & Photobiological Sciences, August 2013, Springer Science + Business Media

    Professor christophe Morell

  41. Is hyper-hardness more chemically relevant than expected?

    Article • Journal of Molecular Modeling, March 2013, Springer Science + Business Media

    Professor christophe Morell

  42. A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor christophe Morell

  43. A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?

    Article • The Journal of Physical Chemistry A, June 2012, American Chemical Society (ACS)

    Professor christophe Morell

  44. Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives

    Article • Theoretical Chemistry Accounts, April 2012, Springer Science + Business Media

    Professor christophe Morell

  45. New Alternating Copolymers of 3,6‐Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics

    Article • Macromolecular Chemistry and Physics, August 2011, Wiley

    Professor christophe Morell, Dr Nicolas Berton

  46. Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor christophe Morell

  47. Application of the electron density force to chemical reactivity

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor christophe Morell

  48. Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study

    Article • The Journal of Physical Chemistry A, January 2010, American Chemical Society (ACS)

    Professor christophe Morell

  49. Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor christophe Morell

  50. Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step

    Article • Chemical Physics Letters, January 2010, Elsevier

    Professor christophe Morell

  51. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential

    Article • Journal of Chemical Theory and Computation, August 2009, American Chemical Society (ACS)

    Professor christophe Morell

  52. Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

    Article • The Journal of Physical Chemistry A, July 2009, American Chemical Society (ACS)

    Professor christophe Morell

  53. Hydrolytic Deamination of 5-Methylcytosine in Protic Medium—A Theoretical Study

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    Professor christophe Morell

  54. Mechanism of nitric oxide induced deamination of cytosine

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor christophe Morell

  55. Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor christophe Morell

  56. Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis

    Article • The Journal of Physical Chemistry A, October 2008, American Chemical Society (ACS)

    Professor christophe Morell

  57. Proton catalyzed hydrolytic deamination of cytosine: a computational study

    Article • Theoretical Chemistry Accounts, February 2008, Springer Science + Business Media

    Professor christophe Morell

  58. Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor christophe Morell

  59. Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study

    Article • Organic & Biomolecular Chemistry, January 2008, Royal Society of Chemistry

    Professor christophe Morell

  60. A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

    Article • Journal of Molecular Structure THEOCHEM, January 2008, Elsevier

    Professor christophe Morell

  61. Understanding the Woodward–Hoffmann Rules by Using Changes in Electron Density

    Article • Chemistry - A European Journal, October 2007, Wiley

    Professor christophe Morell

  62. •H Atom and•OH Radical Reactions with 5-Methylcytosine

    Article • The Journal of Physical Chemistry A, September 2007, American Chemical Society (ACS)

    Professor christophe Morell

  63. Chapter 7 Using the reactivity-selectivity descriptor Δ f(r) in organic chemistry

    Article • January 2007, Elsevier

    Professor christophe Morell

  64. Theoretical support for using the Δf(r) descriptor

    Article • Chemical Physics Letters, July 2006, Elsevier

    Professor christophe Morell

  65. Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: a theoretical approach

    Article • Organic & Biomolecular Chemistry, January 2006, Royal Society of Chemistry

    Professor christophe Morell

  66. New Dual Descriptor for Chemical Reactivity

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    Professor christophe Morell

  67. Theoretical Study of the Internal Rotation of the Hydroxylic Group of the Enol Form of Guanine

    Article • The Journal of Physical Chemistry A, June 2003, American Chemical Society (ACS)

    Professor christophe Morell