Number of documents

167

Antonio Monari


Journal articles155 documents

  • Cécilia Hognon, Vanessa Besancenot, Arnaud Gruez, Stéphanie Grandemange, Antonio Monari. “All in all it's just another brick in the wall”. Cooperative effects of cytosine methylation on DNA structure and dynamics. Journal of Physical Chemistry B, American Chemical Society, In press, ⟨10.1021/acs.jpcb.9b05835⟩. ⟨hal-02227499⟩
  • Timur Burganov, Antonio Monari, Sergey Katsyuba, Vakhid Mamedov, Nataliya Zhukova, et al.. 2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra. Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (26), pp.5514-5523. ⟨10.1021/acs.jpcb.9b00974⟩. ⟨hal-02184522⟩
  • Antonio Francés-Monerris, Philippe Gros, Mariachiara Pastore, Xavier Assfeld, Antonio Monari. Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2019, 138 (7), ⟨10.1007/s00214-019-2471-9⟩. ⟨hal-02152160⟩
  • Kevin Magra, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrian, Marc Beley, et al.. Impact of the fac / mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes. Inorganic Chemistry, American Chemical Society, 2019, ⟨10.1021/acs.inorgchem.9b00138⟩. ⟨hal-02099506⟩
  • Antonio Francés-Monerris, Philippe Gros, Xavier Assfeld, Antonio Monari, Mariachiara Pastore. Toward luminescent iron complexes: unraveling the photophysics by computing potential energy surfaces. ChemPhotoChem, ChemPubSoc Europe, 2019, ⟨10.1002/cptc.201900100⟩. ⟨hal-02152159⟩
  • Maxime Girardon, Stéphane Parant, Antonio Monari, Francois Dehez, Christophe Chipot, et al.. Triggering Tautomerization of Curcumin by Confinement into Liposomes. ChemPhotoChem, ChemPubSoc Europe, In press, ⟨10.1002/cptc.201900159⟩. ⟨hal-02185045⟩
  • Timothé Vucko, Nicolas Pétry, François Dehez, Alexandrine Lambert, Antonio Monari, et al.. C-glyco“RGD” as αIIbβ3 and αvβ integrin ligands for imaging applications: synthesis, in vitro evaluation and molecular modeling. Bioorganic & Medicinal Chemistry, 2019, ⟨10.1016/j.bmc.2019.07.039⟩. ⟨hal-02195019⟩
  • Maryam Nazari Haghighi Pashaki, Caroline Bösch, Ariana Rondi, Antonio Frances Monerris, Marco Marazzi, et al.. Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections in higher excited states and their role in the photophysics of phenanthrene monomer✝. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, ⟨10.1039/C9CP03147B⟩. ⟨hal-02189820⟩
  • Abderrahamane Semmeq, Antonio Monari, Michael Badawi, Said Ouaskit. Ab initio study of the stepwise vs concerted fragmentation pathways in microhydrated thymine radical cations. Chemistry - A European Journal, Wiley-VCH Verlag, 2019, ⟨10.1002/chem.201902462⟩. ⟨hal-02263158⟩
  • Abderrahmane Semmeq, Said Ouaskit, Antonio Monari, Michaël Badawi. Ionization and fragmentation of uracil upon microhydration. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (9), pp.4810-4821. ⟨10.1039/C8CP07452F⟩. ⟨hal-02184550⟩
  • Alekos Segalina, Xavier Assfeld, Antonio Monari, Mariachiara Pastore. Computational Modeling of Exciton Localization in Self-Assembled Perylene Helices: Effects of Thermal Motion and Aggregate Size. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (11), pp.6427-6437. ⟨10.1021/acs.jpcc.9b00494⟩. ⟨hal-02184534⟩
  • Mohamed Darari, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrian, Kevin Magra, et al.. Iron( ii ) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties. Dalton Transactions, Royal Society of Chemistry, 2019, ⟨10.1039/c9dt01731c⟩. ⟨hal-02145893⟩
  • Aili Sarre, Meike Stelter, Filipe Rollo, Salvatore Debonis, Anna Seck, et al.. The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities. DNA Repair, Elsevier, 2019, 78, pp.45-59. ⟨10.1016/j.dnarep.2019.03.014⟩. ⟨hal-02092591⟩
  • Timur Burganov, Sergey Katsyuba, Liliya Islamova, Guzyal Fazleeva, Sirina Sharipova, et al.. To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable?. Dyes and Pigments, Elsevier, 2019, 170, pp.107580. ⟨10.1016/j.dyepig.2019.107580⟩. ⟨hal-02184501⟩
  • Timur Burganov, Sergey Katsyuba, Almaz Zagidullin, Elena Oshchepkova, Vasily Miluykov, et al.. Theoretical study of the excited state properties of luminescent phospholes. Dyes and Pigments, Elsevier, 2019, 164, pp.363-371. ⟨10.1016/j.dyepig.2019.01.040⟩. ⟨hal-02184528⟩
  • Marco Marazzi, Hugo Gattuso, Maria Fumanal, Chantal Daniel, Antonio Monari. Charge-Transfer versus Charge-Separated Triplet Excited States of [Re I (dmp)(CO) 3 (His124)(Trp122)] + in Water and in Modified Pseudomonas aeruginosa Azurin Protein. Chemistry - A European Journal, Wiley-VCH Verlag, 2019, 25 (10), pp.2519-2526. ⟨10.1002/chem.201803685⟩. ⟨hal-02184538⟩
  • Alekos Segalina, Antonio Francés-Monerris, Mariachiara Pastore, Thierry Leininger, Stefano Evangelisti, et al.. Conical intersection properties unraveled by the position spread tensor. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (12), ⟨10.1007/s00214-018-2377-y⟩. ⟨hal-02184560⟩
  • Antonio Francés-Monerris, Kevin Magra, Mohamed Darari, Cristina Cebrian, Marc Beley, et al.. Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac / mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces. Inorganic Chemistry, American Chemical Society, 2018, 57 (16), pp.10431 - 10441. ⟨10.1021/acs.inorgchem.8b01695⟩. ⟨hal-01858716⟩
  • Hong Zhang, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, et al.. Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA. Molecules, MDPI, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩. ⟨hal-02184614⟩
  • Lucy Cusinato, Stefano Evangelisti, Thierry Leininger, Antonio Monari. The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study. Advances in Condensed Matter Physics, HINDAWI PUBLISHING CORPORATION, 2018, 2018, pp.1-14. ⟨10.1155/2018/9097045⟩. ⟨hal-02184636⟩
  • Sebastian Mai, Hugo Gattuso, Antonio Monari, Leticia González. Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems. Frontiers in Chemistry, Frontiers, 2018, 6, ⟨10.3389/fchem.2018.00495⟩. ⟨hal-02184620⟩
  • Marco Marazzi, Hugo Gattuso, Antonio Monari, Xavier Assfeld. Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules. Frontiers in Chemistry, Frontiers, 2018, 6, ⟨10.3389/fchem.2018.00086⟩. ⟨hal-02184613⟩
  • Thibaut Duchanois, Li Liu, Mariachiara Pastore, Antonio Monari, Cristina Cebrian, et al.. NHC-Based Iron Sensitizers for DSSCs. Inorganics, MDPI AG, 2018, 6 (2), pp.63. ⟨10.3390/inorganics6020063⟩. ⟨hal-01825557⟩
  • Elena Zvereva, Javier Segarra-Martí, Marco Marazzi, Johanna Brazard, Artur Nenov, et al.. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochemical & Photobiological Sciences , Royal Society of Chemistry, 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩. ⟨hal-02184642⟩
  • Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot, Antonio Monari, et al.. Conformational changes of DNA induced by a trans -azobenzene derivative via non-covalent interactions. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (35), pp.22645-22651. ⟨10.1039/C8CP03836H⟩. ⟨hal-02184630⟩
  • Antonio Francés-Monerris, Cécilia Hognon, Miguel Miranda, Virginie Lhiaubet-Vallet, Antonio Monari. Triplet photosensitization mechanism of thymine by an oxidized nucleobase: from a dimeric model to DNA environment. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (40), pp.25666-25675. ⟨10.1039/C8CP04866E⟩. ⟨hal-02184616⟩
  • T. Burganov, S. Katsyuba, S. Sharipova, A. Kalinin, A. Monari, et al.. Novel quinoxalinone-based push–pull chromophores with highly sensitive emission and absorption properties towards small structural modifications. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (33), pp.21515-21527. ⟨10.1039/C8CP03780A⟩. ⟨hal-02184634⟩
  • Maria Fumanal, Sergi Vela, Hugo Gattuso, Antonio Monari, Chantal Daniel. Absorption Spectroscopy and Photophysics of a Re I -dppz Probe for DNA-Mediated Charge Transport. Chemistry - A European Journal, Wiley-VCH Verlag, 2018, 24 (54), pp.14425-14435. ⟨10.1002/chem.201801980⟩. ⟨hal-02184563⟩
  • Ozlem Sengul, Marco Marazzi, Antonio Monari, Saron Catak. Photophysical Properties of Novel Two-Photon Absorbing Dyes: Assessing Their Possible Use for Singlet Oxygen Generation. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (28), pp.16315-16324. ⟨10.1021/acs.jpcc.8b04824⟩. ⟨hal-02184577⟩
  • Ilya Yakavets, Henri-Pierre Lassalle, Igor Yankovsky, Francesca Ingrosso, Antonio Monari, et al.. Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation. Journal of Photochemistry and Photobiology A: Chemistry, Elsevier, 2018, 367, pp.13-21. ⟨10.1016/j.jphotochem.2018.07.046⟩. ⟨hal-01861135⟩
  • Lucy Cusinato, Stefano Evangelisti, Thierry Leininger, Antonio Monari. The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study. Advances in Condensed Matter Physics, HINDAWI PUBLISHING CORPORATION, 2018, 208, pp.9097045. ⟨10.1155/2018/9097045⟩. ⟨hal-01874210⟩
  • Thomas Schnappinger, Marco Marazzi, Sebastian Mai, Antonio Monari, Leticia González, et al.. Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (9), pp.4530-4540. ⟨10.1021/acs.jctc.8b00492⟩. ⟨hal-02184572⟩
  • Javier Segarra-Martí, Elena Zvereva, Marco Marazzi, Johanna Brazard, Elise Dumont, et al.. Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩. ⟨hal-01889513⟩
  • Antonio Francés-Monerris, Hugo Gattuso, Daniel Roca-Sanjuán, Iñaki Tuñón, Marco Marazzi, et al.. Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA. Chemical Science , The Royal Society of Chemistry, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩. ⟨hal-01981143⟩
  • Antonio Monari. Computational Chemistry . By Jeremy Harvey. Oxford University Press, 2018. Pp. 152. Price GBP 19.99 (paperback). ISBN 9780198755500. Acta Crystallographica Section C Structural Chemistry, International Union of Crystallography, 2018, 74 (12), pp.1781-1782. ⟨10.1107/S2053229618015991⟩. ⟨hal-02184556⟩
  • Marco Marazzi, Vanessa Besancenot, Hugo Gattuso, Henri-Pierre Lassalle, Stéphanie Grandemange, et al.. Photophysics of the singlet oxygen sensor green chromophore: Self-production of $^1 O_2$ explained by molecular modeling. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (32), pp.7586-7592. ⟨10.1021/acs.jpcb.7b04383⟩. ⟨hal-02184827⟩
  • Ozlem Sengul, Esma Birsen Boydas, Mariachiara Pastore, Walid Sharmouk, Philippe Gros, et al.. Probing optical properties of thiophene derivatives for two-photon absorption. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (6), ⟨10.1007/s00214-017-2094-y⟩. ⟨hal-01812854⟩
  • Ozlem Sengul, Esma Birsen Boydas, Mariachiara Pastore, Walid Sharmouk, Philippe Gros, et al.. Probing optical properties of thiophene derivatives for two-photon absorption. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (6), ⟨10.1007/s00214-017-2094-y⟩. ⟨hal-02184840⟩
  • Alessandro Dalpiaz, Valeria Ferretti, Valerio Bertolasi, Barbara Pavan, Antonio Monari, et al.. From Physical Mixtures to Co-Crystals: How the Coformers Can Modify Solubility and Biological Activity of Carbamazepine. Molecular Pharmaceutics, American Chemical Society, 2017, 15 (1), pp.268-278. ⟨10.1021/acs.molpharmaceut.7b00899⟩. ⟨hal-02184802⟩
  • V. Ayzac, M. Raynal, B. Isare, J. Idé, P. Brocorens, et al.. Probing halogen–halogen interactions in solution. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (48), pp.32443-32450. ⟨10.1039/C7CP06996K⟩. ⟨hal-01668774⟩
  • Thomas Schnappinger, Patrick Kölle, Marco Marazzi, Antonio Monari, Leticia González, et al.. Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (37), pp.25662-25670. ⟨10.1039/C7CP05061E⟩. ⟨hal-02184853⟩
  • Hugo Gattuso, Marco Marazzi, François Dehez, Antonio Monari. Deciphering the photosensitization mechanisms of hypericin towards biological membranes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (34), pp.23187-23193. ⟨10.1039/C7CP03723F⟩. ⟨hal-02184856⟩
  • V. Ayzac, M. Raynal, B. Isare, J. Idé, P. Brocorens, et al.. Probing halogen–halogen interactions in solution. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (48), pp.32443-32450. ⟨10.1039/C7CP06996K⟩. ⟨hal-02184847⟩
  • Sebastian Mai, Hugo Gattuso, Maria Fumanal, Aurora Muñoz-Losa, Antonio Monari, et al.. Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (40), pp.27240-27250. ⟨10.1039/C7CP05126C⟩. ⟨hal-02184852⟩
  • François Dehez, Hugo Gattuso, Emmanuelle Bignon, Christophe Morell, Elise Dumont, et al.. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research, Oxford University Press, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩. ⟨hal-02184844⟩
  • François Dehez, Hugo Gattuso, Emmanuelle Bignon, Christophe Morell, Claire Bordes, et al.. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research, Oxford University Press, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩. ⟨hal-01518937⟩
  • Emmanuelle Bignon, Marco Marazzi, Vanessa Besancenot, Hugo Gattuso, Guillaume Drouot, et al.. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process . Scientific Reports, Nature Publishing Group, 2017, 7, pp. Article Number: 8885 ⟨10.1038/s41598-017-09406-8⟩. ⟨hal-01583391⟩
  • Emmanuelle Bignon, Marco Marazzi, Vanessa Besancenot, Hugo Gattuso, Guillaume Drouot, et al.. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process. Scientific Reports, Nature Publishing Group, 2017, 7, pp.8885. ⟨10.1038/s41598-017-09406-8⟩. ⟨hal-02184817⟩
  • Mariachiara Pastore, Xavier Assfeld, Edoardo Mosconi, Antonio Monari, Thibaud Etienne. Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (2), ⟨10.1063/1.4991561⟩. ⟨hal-01649959⟩
  • Mariachiara Pastore, Xavier Assfeld, Edoardo Mosconi, Antonio Monari, Thibaud Etienne. Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (2), pp.024108. ⟨10.1063/1.4991561⟩. ⟨hal-02184832⟩
  • Hugo Gattuso, Antonio Monari, Marco Marazzi. Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence. RSC Advances, Royal Society of Chemistry, 2017, 7 (18), pp.10992-10999. ⟨10.1039/C6RA28616J⟩. ⟨hal-02184857⟩
  • Emmanuelle Bignon, Chen-Hui Chan, Christophe Morell, Antonio Monari, Jean-Luc Ravanat, et al.. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩. ⟨hal-01646327⟩
  • Emmanuelle Bignon, Chen-Hui Chan, Christophe Morell, Antonio Monari, Jean-Luc Ravanat, et al.. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩. ⟨hal-02184808⟩
  • Hugo Gattuso, Cristina Garcia-Iriepa, Diego Sampedro, Antonio Monari, Marco Marazzi. Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (7), pp.3290-3296. ⟨10.1021/acs.jctc.7b00163⟩. ⟨hal-02184836⟩
  • Hugo Gattuso, Angelo Spinello, Alessio Terenzi, Xavier Assfeld, Giampaolo Barone, et al.. Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures. Journal of Physical Chemistry B, American Chemical Society, 2016, 120 (12), pp.3113-3121. ⟨10.1021/acs.jpcb.6b00634⟩. ⟨hal-02185733⟩
  • Marco Marazzi, Hugo Gattuso, Antonio Monari. Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (3), ⟨10.1007/s00214-016-1814-z⟩. ⟨hal-02185737⟩
  • Thibaud Etienne, Hugo Gattuso, Catherine Michaux, Antonio Monari, Xavier Assfeld, et al.. Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (4), ⟨10.1007/s00214-016-1866-0⟩. ⟨hal-01913546⟩
  • Hugo Gattuso, Xavier Assfeld, Antonio Monari. Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, pp.225-232. ⟨hal-02187406⟩
  • Thibaud Etienne, Hugo Gattuso, Catherine Michaux, Antonio Monari, Xavier Assfeld, et al.. Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (4), ⟨10.1007/s00214-016-1866-0⟩. ⟨hal-02185732⟩
  • Hugo Gattuso, Élodie Durand, Emmanuelle Bignon, Christophe Morell, Alexandros Georgakilas, et al.. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. The Journal of Physical Chemistry Letters, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩. ⟨hal-02185649⟩
  • Hugo Gattuso, Elodie Durand, Emmanuelle Bignon, Christophe Morell, Alexandros G. Georgakilas, et al.. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩. ⟨hal-01449702⟩
  • Marco Marazzi, Sebastian Mai, Daniel Roca-Sanjuán, Mickaël Delcey, Roland Lindh, et al.. Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics. The Journal of Physical Chemistry Letters, 2016, 7 (4), pp.622-626. ⟨10.1021/acs.jpclett.5b02792⟩. ⟨hal-02186077⟩
  • Marco Marazzi, Meilani Wibowo, Hugo Gattuso, Elise Dumont, Daniel Roca-Sanjuan, et al.. Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (11), pp.7829-7836. ⟨10.1039/C5CP07938A⟩. ⟨hal-01287926⟩
  • Hugo Gattuso, Elise Dumont, Christophe Chipot, Antonio Monari, François Dehez. Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (48), pp.33180 - 33186. ⟨10.1039/c6cp06078a⟩. ⟨hal-01889541⟩
  • Li Liu, Thibaut Duchanois, Thibaud Etienne, Antonio Monari, Marc Beley, et al.. A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (18), pp.12550-12556. ⟨10.1039/C6CP01418F⟩. ⟨hal-01812755⟩
  • Mariachiara Pastore, Thibaut Duchanois, Li Liu, Antonio Monari, Xavier Assfeld, et al.. Interfacial charge separation and photovoltaic efficiency in Fe(ii)–carbene sensitized solar cells. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (40), pp.28069-28081. ⟨10.1039/C6CP05535D⟩. ⟨hal-01812853⟩
  • Hugo Gattuso, Elise Dumont, Marco Marazzi, Antonio Monari. Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (27), pp.18598 - 18606. ⟨10.1039/c6cp02592g⟩. ⟨hal-01449676⟩
  • Li Liu, Thibaut Duchanois, Thibaud Etienne, Antonio Monari, Marc Beley, et al.. A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (18), pp.12550-12556. ⟨10.1039/C6CP01418F⟩. ⟨hal-02186188⟩
  • Mariachiara Pastore, Thibaut Duchanois, Li Liu, Antonio Monari, Xavier Assfeld, et al.. Interfacial charge separation and photovoltaic efficiency in Fe( ii )–carbene sensitized solar cells. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (40), pp.28069-28081. ⟨10.1039/C6CP05535D⟩. ⟨hal-02186091⟩
  • Hugo Gattuso, Elise Dumont, Christophe Chipot, Antonio Monari, François Dehez. Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (48), pp.33180-33186. ⟨10.1039/C6CP06078A⟩. ⟨hal-02186080⟩
  • Hugo Gattuso, Elise Dumont, Marco Marazzi, Antonio Monari. Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (27), pp.18598-18606. ⟨10.1039/C6CP02592G⟩. ⟨hal-02186177⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, François Dehez, Alexandros Georgakilas, et al.. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research, Oxford University Press, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩. ⟨hal-02185729⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, François Dehez, Alexandros G. Georgakilas, et al.. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research, Oxford University Press, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩. ⟨hal-01449647⟩
  • Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Yohann Moreau, et al.. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research, Oxford University Press, 2016, 44 (1), pp.56-62. ⟨10.1093/nar/gkv1364⟩. ⟨hal-01271590⟩
  • Hugo Gattuso, Vanessa Besancenot, Stéphanie Grandemange, Marco Marazzi, Antonio Monari. From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents. Scientific Reports, Nature Publishing Group, 2016, 6, pp.28480. ⟨10.1038/srep28480⟩. ⟨hal-01414606⟩
  • Hugo Gattuso, Vanessa Besancenot, Stéphanie Grandemange, Marco Marazzi, Antonio Monari. From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents. Scientific Reports, Nature Publishing Group, 2016, 6, pp.28480. ⟨10.1038/srep28480⟩. ⟨hal-02185731⟩
  • Haydar Taylan Turan, Yiğitcan Eken, Marco Marazzi, Mariachiara Pastore, Viktorya Aviyente, et al.. Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (32), pp.17916-17926. ⟨10.1021/acs.jpcc.6b05493⟩. ⟨hal-02185730⟩
  • Élise Dumont, Antonio Monari. Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug. Journal of Physical Chemistry B, American Chemical Society, 2015, 119 (2), pp.410-419. ⟨http://pubs.acs.org/doi/abs/10.1021/jp5088515⟩. ⟨10.1021/jp5088515⟩. ⟨hal-01114787⟩
  • Hugo Gattuso, Thibaut Duchanois, Vanessa Besancenot, Claire Barbieux, Xavier Assfeld, et al.. Interaction of iron II complexes with B-DNA. Insights from molecular modeling, spectroscopy and cellular biology. Frontiers in Chemistry, Frontiers, 2015, 3 (67), ⟨10.3389/fchem.2015.00067⟩. ⟨hal-01242500⟩
  • Elise Dumont, Antonio Monari. Understanding DNA under oxidative stress and sensitization: the role of molecular modeling. Frontiers in Chemistry, Frontiers, 2015, 3, pp.43. ⟨10.3389/fchem.2015.00043⟩. ⟨hal-01889534⟩
  • Antonio Monari, Elise Dumont, Chryssostomos Chatgilialoglu. Editorial: Radiation-induced and oxidative DNA damages. Frontiers in Chemistry, Frontiers, 2015, 3, ⟨10.3389/fchem.2015.00054⟩. ⟨hal-02187408⟩
  • Miquel Huix-Rotllant, Elise Dumont, Nicolas Ferré, Antonio Monari. Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open. Journal of Photochemistry and Photobiology, 2015, 91 (2), pp.323-330. ⟨10.1111/php.12395⟩. ⟨hal-01234430⟩
  • Elise Dumont, Meilani Wibowo, Daniel Roca-Sanjuán, Marco Garavelli, Xavier Assfeld, et al.. Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level. Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6, pp.576-580. ⟨http://pubs.acs.org/doi/abs/10.1021/jz502562d?journalCode=jpclcd⟩. ⟨10.1021/jz502562d⟩. ⟨hal-01114786⟩
  • Vijay Gopal Chilkuri, Stefano Evangelisti, Thierry Leininger, Antonio Monari. The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation. Advances in Condensed Matter Physics, HINDAWI PUBLISHING CORPORATION, 2015, pp.475890. ⟨10.1155/2015/475890⟩. ⟨hal-01377156⟩
  • Thibaut Duchanois, Thibaud Etienne, Cristina Cebrian, Li Liu, Antonio Monari, et al.. An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2015, pp.2469-2477. ⟨10.1002/ejic.201500142⟩. ⟨hal-01495210⟩
  • Walid Sharmoukh, Antonio Attanzio, Eva Busatto, Thibaud Etienne, Stefano Carli, et al.. 2,5-Dithienylpyrrole (DTP) as a donor component in DTP–π–A organic sensitizers: photophysical and photovoltaic properties. RSC Advances, Royal Society of Chemistry, 2015, 5 (6), pp.4041 - 4050. ⟨10.1039/C4RA10342D⟩. ⟨hal-01913513⟩
  • Walid Sharmoukh, Antonio Attanzio, Eva Busatto, Thibaud Etienne, Stefano Carli, et al.. 2,5-Dithienylpyrrole (DTP) as a donor component in DTP-pi-A organic sensitizers: photophysical and photovoltaic properties. RSC Advances, Royal Society of Chemistry, 2015, 5 (6), pp.4041-4050. ⟨10.1039/c4ra10342d⟩. ⟨hal-01495200⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, Elise Dumont, Antonio Monari. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry - A European Journal, Wiley-VCH Verlag, 2015, 21 (32), pp.11509-11516. ⟨10.1002/chem.201501212⟩. ⟨hal-01186698⟩
  • Raymond Grüber, Antonio Monari, Elise Dumont. Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (49), pp.11612-11619. ⟨http://pubs.acs.org/doi/abs/10.1021/jp508330r⟩. ⟨10.1021/jp508330r⟩. ⟨hal-01114788⟩
  • Julian Garrec, Antonio Monari, Xavier Assfeld, Lluis M. Mir, Mounir Tarek. Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not “Float”. Journal of Physical Chemistry Letters, American Chemical Society, 2014, 5 (10), pp.1653-1658. ⟨10.1021/jz500502q⟩. ⟨hal-01153355⟩
  • Thibaut Duchanois, Thibaud Etienne, Marc Beley, Xavier Assfeld, Eric A. Perpete, et al.. Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2014, pp.3747-3753. ⟨10.1002/ejic.201402356⟩. ⟨hal-01494414⟩
  • Thibaut Véry, David Ambrosek, Miho Otsuka, Christophe Gourlaouen, Xavier Assfeld, et al.. Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory. Chemistry - A European Journal, Wiley-VCH Verlag, 2014, 20 (40), pp.12901-12909. ⟨10.1002/chem.201402963⟩. ⟨hal-02187418⟩
  • Thibaud Etienne, Xavier Assfeld, Antonio Monari. QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin. Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.360 - 366. ⟨10.1016/j.comptc.2014.01.009⟩. ⟨hal-01913550⟩
  • Thibaud Etienne, Hugo Gattuso, Antonio Monari, Xavier Assfeld. QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA. Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.367 - 372. ⟨10.1016/j.comptc.2014.03.026⟩. ⟨hal-01913552⟩
  • Burcu Dedeoglu, Antonio Monari, Thibaud Etienne, Viktorya Aviyente, Alimet Sema Özen. Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (41), pp.23946 - 23953. ⟨10.1021/jp505025t⟩. ⟨hal-01913527⟩
  • Thibaud Etienne, Catherine Michaux, Antonio Monari, Xavier Assfeld, Eric Perpète. Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model. Dyes and Pigments, Elsevier, 2014, 100, pp.24 - 31. ⟨10.1016/j.dyepig.2013.07.017⟩. ⟨hal-01913561⟩
  • Sajida Noureen, Roberto Argazzi, Antonio Monari, Marc Beley, Xavier Assfeld, et al.. Novel Ru-based sunlight harvesters bearing dithienylpyrrolo (DTP)-bipyridine ligands: Synthesis, characterization and photovoltaic properties. Dyes and Pigments, Elsevier, 2014, 101, pp.318-328. ⟨10.1016/j.dyepig.2013.10.013⟩. ⟨hal-01494554⟩
  • Thibaud Etienne, Laurent Chbibi, Catherine Michaux, Eric Perpète, Xavier Assfeld, et al.. All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation. Dyes and Pigments, Elsevier, 2014, 101, pp.203 - 211. ⟨10.1016/j.dyepig.2013.10.004⟩. ⟨hal-01913525⟩
  • Agisilaos Chantzis, Thibaut Véry, Stéphane Despax, Jean-Thomas Issenhuth, Alex Boeglin, et al.. UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+. Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20 (3), ⟨10.1007/s00894-014-2082-2⟩. ⟨hal-02187422⟩
  • Elda Rossi, Stefano Evangelisti, Antonio Lagana, Antonio Monari, Sergio Rampino, et al.. Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. Journal of Computational Chemistry, Wiley, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩. ⟨hal-00983650⟩
  • Thibaud Etienne, Xavier Assfeld, Antonio Monari. Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (9), pp.3896 - 3905. ⟨10.1021/ct5003994⟩. ⟨hal-01913570⟩
  • Thibaud Etienne, Xavier Assfeld, Antonio Monari. New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (9), pp.3906 - 3914. ⟨10.1021/ct500400s⟩. ⟨hal-01913547⟩
  • Thibaud Etienne, Thibaut Véry, Eric Perpète, Antonio Monari, Xavier Assfeld. A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects. Journal of Physical Chemistry B, American Chemical Society, 2013, 117 (17), pp.4973 - 4980. ⟨10.1021/jp4017882⟩. ⟨hal-01913522⟩
  • E. Dumont, A. Monari. Benzophenone and DNA: Evidences for a Double Insertion Mode and its Spectral Signature. Journal of Physical Chemistry Letters, American Chemical Society, 2013, 4 (23), pp.4119-4124. ⟨10.1021/jz4021475⟩. ⟨hal-00907412⟩
  • N. Allard, B. Deguilhem, Antonio Monari, F. Gadéa, F. Kielkopf. Blue satellites on He lines due to He-He collisions. Astronomy and Astrophysics - A&A, EDP Sciences, 2013, 559, pp.A70. ⟨10.1051/0004-6361/201321712⟩. ⟨hal-02187426⟩
  • Emmanuel Giner, Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari. Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (7), pp.074315/1-074315/8. ⟨10.1063/1.4792197⟩. ⟨hal-00874125⟩
  • Soraya Abtouche, Thibaut Véry, Antonio Monari, Meziane Brahimi, Xavier Assfeld. Insight on the interaction of polychlorobiphenyl with nucleic acid–base. Journal of Molecular Modeling, Springer Verlag (Germany), 2013, 19 (2), pp.581-588. ⟨10.1007/s00894-012-1580-3⟩. ⟨hal-02189242⟩
  • N. F. Allard, Benjamin Deguilhem, Antonio Monari, Florent Gadéa, John Kielkopf. Blue satellites on He lines due to He-He collisions. Astronomy and Astrophysics - A&A, EDP Sciences, 2013, 559, pp.A70 (8 P.). ⟨10.1051/0004-6361/201321712⟩. ⟨hal-00957449⟩
  • Agisilaos Chantzis, Thibaut Véry, Chantal Daniel, Antonio Monari, Xavier Assfeld. Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes. Chemical Physics Letters, Elsevier, 2013, 578, pp.133-137. ⟨10.1016/j.cplett.2013.05.068⟩. ⟨hal-02189217⟩
  • Élise Dumont, Nicolas Ferré, Antonio Monari. Towards an accurate treatment of σ∗←σ transitions: Moving onto. Chemical Physics Letters, Elsevier, 2013, 580, pp.14-20. ⟨http://www.sciencedirect.com/science/article/pii/S000926141300821X⟩. ⟨10.1016/j.cplett.2013.06.044⟩. ⟨hal-01115343⟩
  • Wissam Helal, Stefano Evangelisti, Thierry Leininger, Antonio Monari. A FCI benchmark on beryllium dimer: The lowest singlet and triplet states. Chemical Physics Letters, Elsevier, 2013, 568, pp.49-54. ⟨10.1016/j.cplett.2013.03.012⟩. ⟨hal-00872678⟩
  • Antonio Monari, Thibaut Véry, Jean-Louis Rivail, Xavier Assfeld. Effects of mutations on the absorption spectra of copper proteins: a QM/MM study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2012, 131 (5), ⟨10.1007/s00214-012-1221-z⟩. ⟨hal-02189249⟩
  • Antonio Monari, Jean-Louis Rivail, Xavier Assfeld. Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations. Accounts of Chemical Research, American Chemical Society, 2012, 46 (2), pp.596-603. ⟨10.1021/ar300278j⟩. ⟨hal-02189224⟩
  • Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari. Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons. International Journal of Quantum Chemistry, Wiley, 2012, 112 (3), pp.653-664. ⟨10.1002/qua.23036⟩. ⟨hal-00873702⟩
  • Thibaut Véry, Stéphane Despax, Pascal Hebraud, Antonio Monari, Xavier Assfeld. Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (36), pp.12496. ⟨10.1039/C2CP40935F⟩. ⟨hal-02189248⟩
  • Nicola Zanna, Fabien Lachaud, Christophe Jeandon, Marc Beley, Romain Ruppert, et al.. Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.. Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (44), pp.10736-10744. ⟨10.1021/jp307452d⟩. ⟨hal-02189241⟩
  • Antonio Monari, Thibaut Véry, Jean-Louis Rivail, Xavier Assfeld. A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra. Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.119-125. ⟨10.1016/j.comptc.2011.11.026⟩. ⟨hal-02189804⟩
  • Sajida Noureen, Stefano Caramori, Antonio Monari, Xavier Assfeld, Roberto Argazzi, et al.. Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes. Dalton Transactions, Royal Society of Chemistry, 2012, 41 (16), pp.4833. ⟨10.1039/C2DT12367C⟩. ⟨hal-02189257⟩
  • Fabien Lachaud, Christophe Jeandon, Antonio Monari, Xavier Assfeld, Marc Beley, et al.. New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties. Dalton Transactions, Royal Society of Chemistry, 2012, 41 (41), pp.12865. ⟨10.1039/C2DT31656K⟩. ⟨hal-02189256⟩
  • Marco Verdicchio, Stefano Evangelisti, Thierry Leininger, Antonio Monari. On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩. ⟨hal-00872616⟩
  • N.F. Allard, A. Monari, Benjamin Deguilhem, Florent Gadéa. Comparative Study of Emission Spectra of He(3S)-He(2P) at 706 and 728 nm Due to the Triplet and Singlet Transitions. Journal of Physics: Conference Series, IOP Publishing, 2012, 397 (1), pp.012035/1-012035/3. ⟨10.1088/1742-6596/397/1/012035⟩. ⟨hal-00841839⟩
  • S. Rampino, Antonio Monari, E. Rossi, Stefano Evangelisti, A. Lagana. A priori modeling of chemical reactions on computational grid platforms: Workflows and data models. Chemical Physics, Elsevier, 2012, 39, pp.192-198. ⟨10.1016/j.chemphys.2011.04.028⟩. ⟨hal-00874061⟩
  • Agisilaos Chantzis, Thibaut Véry, Antonio Monari, Xavier Assfeld. Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex. Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (5), pp.1536-1541. ⟨10.1021/ct300129c⟩. ⟨hal-02189251⟩
  • Karine Costuas, Olivier Cador, Frédéric Justaud, Sylvie Le Stang, Frédéric Paul, et al.. 3,5-Bis(ethynyl)pyridine and 2,6-bis(ethynyl)pyridine spanning two Fe(Cp*)(dppe) units: role of the nitrogen atom on the electronic and magnetic couplings.. Inorganic Chemistry, American Chemical Society, 2011, 50 (24), pp.12601-22. ⟨10.1021/ic2016148⟩. ⟨hal-00859922⟩
  • Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari. Full-configuration-interaction study of the metal-insulator transition in a model system: Hn linear chains n=4, 6,..., 16. International Journal of Quantum Chemistry, Wiley, 2011, 111 (13), pp.3416-3423. ⟨10.1002/qua.23047⟩. ⟨hal-00873685⟩
  • Carmen Calzado, Antonio Monari, Stefano Evangelisti. Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work. Journal of Computational Chemistry, Wiley, 2011, 32 (2), pp.315-324. ⟨10.1002/jcc.21623⟩. ⟨hal-00873642⟩
  • Antonio Monari, Xavier Assfeld, Marc Beley, Philippe Gros. Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells. Journal of Physical Chemistry A, American Chemical Society, 2011, 115 (15), pp.3596-3603. ⟨10.1021/jp201058v⟩. ⟨hal-02189805⟩
  • Marco Verdicchio, Stefano Evangelisti, Thierry Leininger, José Sánchez-Marín, Antonio Monari. Coupled-Cluster study of 'no-pair' bonding in the tetrahedral Cu4 cluster. Chemical Physics Letters, Elsevier, 2011, 503 (4-6), pp.215-219. ⟨10.1016/j.cplett.2011.01.047⟩. ⟨hal-00872605⟩
  • Stefano Evangelisti, Gian Luigi Bendazzoli, Antonio Monari. Electron localizability and polarizability in tight-binding graphene nanostructures. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.257-263. ⟨10.1007/s00214-009-0700-3⟩. ⟨hal-00873597⟩
  • Antonio Monari, Jose Pitarch-Ruiz, Gian Luigi Bendazzoli, Stefano Evangelisti, José Sánchez-Marín. High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K). International Journal of Quantum Chemistry, Wiley, 2010, 110 (4), pp.874-884. ⟨10.1002/qua.21987⟩. ⟨hal-00873128⟩
  • Stefano Evangelisti, Antonio Monari, Thierry Leininger, Gian Bendazzoli. Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state. Chemical Physics Letters, Elsevier, 2010, 496 (4-6), pp.306-309. ⟨10.1016/j.cplett.2010.07.065⟩. ⟨hal-00872598⟩
  • Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari, Resta Raffaele. Kohn's localization in the insulating state: One-dimensional lattices, crystalline versus disordered. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (6), pp.064703/1-064703/7. ⟨10.1063/1.3467877⟩. ⟨hal-00873602⟩
  • Antonio Monari, Daniel Maynau, Jean-Paul Malrieu. Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (4), pp.044106/1-044106/11. ⟨10.1063/1.3458642⟩. ⟨hal-00866251⟩
  • Antonio Monari, Stefano Evangelisti, Thierry Leininger. Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations.. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (12), pp.124301/1-124301/8. ⟨10.1063/1.3491027⟩. ⟨hal-00872141⟩
  • Gian Luigi Bendazzoli, Antonio Monari, Stefano Evangelisti. A numerical method for computing dispersion constants. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2009, 123 (3-4), pp.265-272. ⟨10.1007/s00214-009-0520-5⟩. ⟨hal-00873084⟩
  • Wissam Helal, Antonio Monari, Stefano Evangelisti, Thierry Leininger. Electronic bistability in linear beryllium chains.. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (17), pp.5240-5245. ⟨10.1021/jp900663p⟩. ⟨hal-00872041⟩
  • Mariachiara Pastore, Antonio Monari, Stefano Evangelisti, Thierry Leininger. Mixed valence character of anionic linear beryllium chains: a CAS-SCF and MR-CI study.. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (52), pp.14706-10. ⟨10.1021/jp904799z⟩. ⟨hal-00872027⟩
  • Mariachiara Pastore, Antonio Monari, Celestino Angeli, Gian Luigi Bendazzoli, Renzo Cimiraglia, et al.. A theoretical study of BeN linear chains: Variational and perturbative approaches. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (3), pp.034309/1-034309/12. ⟨10.1063/1.3185351⟩. ⟨hal-00873118⟩
  • Valentina Vetere, Antonio Monari, Anthony Scemama, Gian Luigi Bendazzoli, Stefano Evangelisti. A theoretical study of linear beryllium chains: full configuration interaction.. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (2), pp.024301. ⟨10.1063/1.3054709⟩. ⟨hal-00875603⟩
  • Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti. Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies. Journal of Chemical Theory and Computation, American Chemical Society, 2009, 5 (5), pp.1266-1273. ⟨10.1021/ct9001027⟩. ⟨hal-00873052⟩
  • Nadia Ben Amor, Daniel Maynau, Jean-Paul Malrieu, Antonio Monari. Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states. Journal of Chemical Physics, American Institute of Physics, 2008, 129, pp.064112. ⟨10.1063/1.2938371⟩. ⟨hal-00951057⟩
  • Valentina Vetere, Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti, Beate Paulus. Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8). Journal of Chemical Physics, American Institute of Physics, 2008, 128, pp.024701. ⟨10.1063/1.2822286⟩. ⟨hal-00951678⟩
  • Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti. The metal-insulator transition in dimerized Hückel chains. Journal of Chemical Physics, American Institute of Physics, 2008, 129 (13), pp.134104. ⟨10.1063/1.2987702⟩. ⟨hal-00957530⟩
  • Gian Luigi Bendazzoli, Benjamin Deguilhem, Stefano Evangelisti, Florent Gadéa, Thierry Leininger, et al.. On the calculation of high-spin states in the full configuration-interaction formalism. Chemical Physics, Elsevier, 2008, 348 (1-3), pp.83-88. ⟨10.1016/j.chemphys.2008.02.024⟩. ⟨hal-00951100⟩
  • Antonio Monari, Jose Pitarch-Ruiz, Gian Luigi Bendazzoli, Stefano Evangelisti, Jose Sanchez-Martin. Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster. Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4 (3), pp.404-413. ⟨10.1021/ct7003319⟩. ⟨hal-00951667⟩
  • Gian Luigi Bendazzoli, Antonio Monari, Giuseppe Figari, Marina Rui, Camilla Costa, et al.. CI calculations of long-range C6 dispersion coefficients for BH–BH. Chemical Physics Letters, Elsevier, 2008, 450 (4-6), pp.396-399. ⟨10.1016/j.cplett.2007.11.015⟩. ⟨hal-02189812⟩
  • Antonio Monari, Valentina Vetere, Gian Luigi Bendazzoli, Stefano Evangelisti, Beate Paulus. End states and singlet-triplet degeneracy in linear atomic chains. Chemical Physics Letters, Elsevier, 2008, 465 (1-3), pp.102-105. ⟨10.1016/j.cplett.2008.09.059⟩. ⟨hal-00952061⟩
  • Antonio Monari, Giuseppe Figari, Marina Rui, Camilla Costa, Valerio Magnasco. C6 dispersion coefficients from reduced dipole pseudospectra. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2007, 118 (1), pp.107-112. ⟨10.1007/s00214-007-0252-3⟩. ⟨hal-02189814⟩
  • Celestino Angeli, Gian Luigi Bendazzoli, Stefano Borini, A. Emerson, Stefano Evangelisti, et al.. The problem of interoperability: A common data format for quantum chemistry codes. International Journal of Quantum Chemistry, Wiley, 2007, 107 (11), pp.2082-2091. ⟨10.1002/qua.21387⟩. ⟨hal-00967305⟩
  • S. Borini, Antonio Monari, E. Rossi, A. Tajti, C. Angeli, et al.. FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library. Journal of Chemical Information and Modeling, American Chemical Society, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩. ⟨hal-02189815⟩
  • Stefano Borini, Antonio Monari, E. Rossi, A. Tajti, Celestino Angeli, et al.. FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library. Journal of Chemical Information and Modeling, American Chemical Society, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩. ⟨hal-00975402⟩
  • Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti, Celestino Angeli, Nadia Ben Amor, et al.. The effect of the basis-set superposition error on the calculation of dispersion interactions: A test study on the neon dimer. Journal of Chemical Theory and Computation, American Chemical Society, 2007, 3 (2), pp.477-485. ⟨10.1021/ct6003005⟩. ⟨hal-00967899⟩
  • Gian Luigi Bendazzoli, Antonio Monari, Giuseppe Figari, Marina Rui, Camilla Costa, et al.. Frozen-core full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state BeH2 and the C6 dispersion coefficients of its homodimer. Chemical Physics Letters, Elsevier, 2005, 414 (1-3), pp.51-54. ⟨10.1016/j.cplett.2005.08.014⟩. ⟨hal-02189816⟩
  • Gian Luigi Bendazzoli, Antonio Monari. A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH. Chemical Physics, Elsevier, 2004, 306 (1-3), pp.153-161. ⟨10.1016/j.chemphys.2004.07.023⟩. ⟨hal-02189817⟩
  • Gian Luigi Bendazzoli, Antonio Monari, Valerio Magnasco, Giuseppe Figari, Marina Rui. An enlarged basis Full-Cl calculation of C7 dispersion coefficients for the LiH–LiH homodimer. Chemical Physics Letters, Elsevier, 2003, 382 (3-4), pp.393-398. ⟨10.1016/j.cplett.2003.10.082⟩. ⟨hal-02189819⟩

Conference papers3 documents

  • Stefan Haacke, Li Liu, Edoardo Domenichini, Xavier Assfeld, Philippe Gros, et al.. Ultrafast excited state dynamics of NHC-Fe(II) complexes designed for light harvesting. Advances in Ultrafast Condensed Phase Physics, Apr 2018, Strasbourg, France. pp.28. ⟨hal-01898263⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, Antonio Monari, Elise Dumont. Modelling the structure and triplet-triplet energy transfer of the 6-4 photoproduct. Joint Congress of the French and Italian Photochemists and Photobiologists 2016, Sep 2016, Bari, Italy. ⟨hal-01488339⟩
  • Anthony Scemama, Antonio Monari, Celestino Angeli, Stefano Borini, Stefano Evangelisti, et al.. Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library. International Conference on Computational Science and Its Applications (ICCSA 2008), Jun 2008, Perugia, Italy. pp.1094-1107, ⟨10.1007/978-3-540-69839-5_83⟩. ⟨hal-00957993⟩

Poster communications2 documents

  • Elise Dumont, Chen-Hui Chan, Emmanuelle Bignon, François Dehez, Antonio Monari. Insights into DNA lesions formation and structural outcome by simulation tools. Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France. ⟨hal-02114267⟩
  • Chen-Hui Chan, Francois Dehez, Jean-Luc Ravanat, Thierry Douki, Antonio Monari, et al.. Theoretical insight into different repair rates of cyclobutane pyrimidine dimers. Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France. ⟨hal-02124572⟩

Books1 document

  • Antonio Monari, Anthony Scemama, Stefano Evangelisti, Elda Rossi, Stefano Cozzini. Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability. Laganà, Antonio. ICTP, 24, pp.103-124, 2008, Lecture notes, 929500342X. ⟨hal-01539074⟩

Book sections6 documents

  • Miriam Navarrete-Miguel, Javier Segarra-Martí, Antonio Francés-Monerris, Angelo Giussani, Pooria Farahani, et al.. Quantum chemistry of the excited state: recent trends in methods developments and applications. Angelo Albini; Stefano Protti. Photochemistry: 46, Royal Society of Chemistry Publishing, pp.28-77, 2018, 978-1-78801-336-9. ⟨10.1039/9781788013598-00028⟩. ⟨hal-02184567⟩
  • Jean-Louis Rivail, Antonio Monari, Xavier Assfeld. The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems. Quantum Modeling of Complex Molecular Systems, Springer International Publishing, pp.343-365, 2015. ⟨hal-02187414⟩
  • Antonio Monari, Xavier Assfeld. Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems. Application of Computational Techniques in Pharmacy and Medicine, Springer Netherlands, pp.1-20, 2014. ⟨hal-02187425⟩
  • Antonio Monari, Anthony Scemama, Michel Caffarel. Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid. Remote Instrumentation for eScience and Related Aspects, Springer New York, pp.195-207, 2012, 978-1-4614-0507-8. ⟨10.1007/978-1-4614-0508-5_13⟩. ⟨hal-00875641⟩
  • Antonio Monari, Stefano Evangelisti. Finite-Size Effects in Graphene Nanostructures. Sergey Mikhailov. Physics and Applications of Graphene - Theory, InTech, Chapter 14. 17 p., 2011, Nanotechnology and Nanomaterials, 978-953-307-152-7. ⟨10.5772/14241⟩. ⟨hal-00874067⟩
  • Anthony Scemama, Antonio Monari, Celestino Angeli, Stefano Borini, Stefano Evangelisti, et al.. Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library. International Conference on Computational Science and Its Applications, pp.1094-1107, 2008. ⟨hal-02189813⟩