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200

Antonio Monari


Journal articles184 documents

  • Cristina Cebrían, Mariachiara Pastore, Antonio Monari, Xavier Assfeld, Philippe Gros, et al.. Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar Energy Conversion: Current Status and Open Questions. ChemPhysChem, Wiley-VCH Verlag, 2022, ⟨10.1002/cphc.202100659⟩. ⟨hal-03552196⟩
  • Cristina Cebrián, Mariachiara Pastore, Antonio Monari, Xavier Assfeld, Philippe Gros, et al.. Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions. ChemPhysChem, 2022, 23 (7), ⟨10.1002/cphc.202100659⟩. ⟨hal-03871100⟩
  • Anne-Sophie Banneville, Claire Bouthier de La Tour, Cécilia Hognon, Jacques-Philippe Colletier, Jean-Marie Teulon, et al.. Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction. Nucleic Acids Research, Oxford University Press, 2022, 50 (13), pp.7680-7696. ⟨10.1093/nar/gkac563⟩. ⟨hal-03420989⟩
  • Janske Nel, David Siniscalco, Cécilia Hognon, Mathilde Bouché, Nadège Touche, et al.. Structural and morphological changes of breast cancer cells induced by iron (II) complexes. Nanoscale, Royal Society of Chemistry, 2022, 14 (7), pp.2735-2749. ⟨10.1039/D1NR08301E⟩. ⟨hal-03563765⟩
  • Cécilia Hognon, Emmanuelle Bignon, Guillaume Harle, Nadège Touche, Stéphanie Grandemange, et al.. The iron maiden. Cytosolic aconitase/IRP1 conformational transition in the regulation of ferritin translation and iron hemostasis. Biomolecules, MDPI, 2021, 11 (9), pp.1329. ⟨10.3390/biom11091329⟩. ⟨hal-03503702⟩
  • Mauricio Lineros-Rosa, M. Consuelo Cuquerella, Antonio Francés-Monerris, Antonio Monari, Miguel A. Miranda, et al.. Triplet Stabilization for Enhanced Drug Photorelease from Sunscreen-Based Photocages. Organic & Biomolecular Chemistry, Royal Society of Chemistry, 2021, 19 (8), pp.1752--1759. ⟨10.1039/D0OB02244F⟩. ⟨hal-03786801⟩
  • Volkan Fındık, Basak Koca Fındık, Viktorya Aviyente, Antonio Monari. rigins of the Photoinitiation Capacity of Aromatic Thiols as Photoinitiatiors: A Computational Study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, ⟨10.1039/d1cp04345e⟩. ⟨hal-03753390⟩
  • Raul Losantos, Andreea Pasc, Antonio Monari. Don’t help them to bury the light. The interplay between intersystem crossing and hydrogen transfer in photoexcited curcumin revealed by surface-hopping dynamics. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (43), pp.24757-24764. ⟨10.1039/d1cp03617c⟩. ⟨hal-03514973⟩
  • Tom Miclot, Cécilia Hognon, Emmanuelle Bignon, Alessio Terenzi, Marco Marazzi, et al.. Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV-2 Genome. Original Strategies against Emerging Viruses. Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (42), pp.10277--10283. ⟨10.1021/acs.jpclett.1c03071⟩. ⟨hal-03786805⟩
  • Antonio Francés-Monerris, Cristina García-Iriepa, Isabel Iriepa, Cécilia Hognon, Tom Miclot, et al.. Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (40), pp.22957-22971. ⟨10.1039/D1CP02967C⟩. ⟨hal-03753387⟩
  • Valentin Diez-Cabanes, Antonio Monari, Mariachiara Pastore. Competition between the Photothermal Effect and Emission in Potential Phototherapy Agents. Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (31), pp.8733-8741. ⟨10.1021/acs.jpcb.1c03977⟩. ⟨hal-03420789⟩
  • Timur Burganov, Sergey Katsyuba, Antonio Monari, Alexey Kalinin, Sirina Sharipova, et al.. Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches. Surfaces and Interfaces, Elsevier, 2021, ⟨10.1016/j.dyepig.2020.108797⟩. ⟨hal-03753199⟩
  • Tom Miclot, Camille Corbier, Alessio Terenzi, Cécilia Hognon, Stéphanie Grandemange, et al.. Forever young: Structural stability of telomeric guanine quadruplexes in the presence of oxidative DNA lesions. Chemistry - A European Journal, Wiley-VCH Verlag, 2021, 27 (34), pp.8865-8874. ⟨10.1002/chem.202100993⟩. ⟨hal-03503711⟩
  • Cécilia Hognon, Antonio Monari. Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand. Molecules, MDPI, 2021, 26 (13), pp.3986. ⟨10.3390/molecules26133986⟩. ⟨hal-03753201⟩
  • Raúl Losantos, Jeremy Pecourneau, Stéphane Parant, Andreea Pasc, Maxime Mourer, et al.. Trans-cis Photoisomerization of Biomimetic Cyclocurcumin Analogous Rationalized by Molecular Modelling. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, ⟨10.1039/d1cp01224j⟩. ⟨hal-03242357⟩
  • Lotfi Sellaoui, Michael Badawi, Antonio Monari, Tetiana Tatarchuk, Sonia Jemli, et al.. Make It Clean, Make It Safe: A Review on Virus Elimination via Adsorption. Chemical Engineering Journal, Elsevier, 2021, 412, pp.128682. ⟨10.1016/j.cej.2021.128682⟩. ⟨hal-03603466⟩
  • Jeremy Pecourneau, Raul Losantos, Antonio Monari, Stéphane Parant, Andreea Pasc, et al.. Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin. Journal of Organic Chemistry, American Chemical Society, 2021, ⟨10.1021/acs.joc.1c00598⟩. ⟨hal-03242377⟩
  • Kévin Magra, Antonio Francés-Monerris, Cristina Cebrian, Antonio Monari, Stefan Haacke, et al.. Bidentate pyridyl‐NHC ligands: synthesis, ground and excited state properties of their iron(II) complexes and role of the fac/mer isomerism. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2021, ⟨10.1002/ejic.202100818⟩. ⟨hal-03464828⟩
  • Emmanuelle Bignon, Natacha Gillet, Chen-Hui Chan, Tao Jiang, Antonio Monari, et al.. Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning. Computational and Structural Biotechnology Journal, Elsevier, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩. ⟨hal-03326585⟩
  • Abderrahmane Semmeq, Michael Badawi, Marie‐antoinette Dziurla, Said Ouaskit, Antonio Monari. Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways. ChemPlusChem, Wiley, 2021, 86 (10), pp.1426-1435. ⟨10.1002/cplu.202100323⟩. ⟨hal-03603727⟩
  • Marco Marazzi, Antonio Francés-Monerris, Maxime Mourer, Andreea Pasc, Antonio Monari. Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.4749-4757. ⟨10.1039/c9cp06565b⟩. ⟨hal-02476342⟩
  • Sebastian Mai, Maximilian Menger, Marco Marazzi, Dario Stolba, Antonio Monari, et al.. Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$3(Dmp)(His124)(Trp122)]$$^+$$+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2020, 139 (3), ⟨10.1007/s00214-020-2555-6⟩. ⟨hal-02510660⟩
  • Timur Burganov, Sergey Katsyuba, Liliya Islamova, Guzel Fazleeva, Sirina Sharipova, et al.. Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy. Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (19), pp.3865-3875. ⟨10.1021/acs.jpca.0c01838⟩. ⟨hal-02912973⟩
  • Abderrahmane Semmeq, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, Antonio Monari. DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets. Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (49), pp.11340--11344. ⟨10.1002/chem.202002025⟩. ⟨hal-03603472⟩
  • Oğuzhan Kucur, Haydar Taylan Turan, Antonio Monari, Viktorya Aviyente. Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes. Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (7), pp.1390-1398. ⟨10.1021/acs.jpca.9b07858⟩. ⟨hal-02912965⟩
  • Eva Matoušková, Emmanuelle Bignon, Victor Claerbout, Tomáš Dršata, Natacha Gillet, et al.. Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩. ⟨hal-03157488⟩
  • Mathilde Bouché, Cécilia Hognon, Stéphanie Grandemange, Antonio Monari, Philippe Gros. Recent advances in iron-complexes as drug candidates for cancer therapy: reactivity, mechanism of action and metabolites. Dalton Transactions, Royal Society of Chemistry, 2020, 49 (33), pp.11451-11466. ⟨10.1039/D0DT02135K⟩. ⟨hal-02915892⟩
  • Antonio Francés-Monerris, Mauricio Lineros-Rosa, Miguel Angel Miranda, Virginie Lhiaubet-Vallet, Antonio Monari. Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates. Chemical Communications, Royal Society of Chemistry, 2020, ⟨10.1039/D0CC01132K⟩. ⟨hal-02530483⟩
  • Antonio Francés‐monerris, Cécilia Hognon, Thierry Douki, Antonio Monari. Photoinduced DNA Lesions in Dormant Bacteria: The Peculiar Route Leading to Spore Photoproducts Characterized by Multiscale Molecular Dynamics. Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (62), pp.14236-14241. ⟨10.1002/chem.202002484⟩. ⟨hal-03065911⟩
  • Valentin Diez-Cabanes, Giacomo Prampolini, Antonio Francés-Monerris, Antonio Monari, Mariachiara Pastore. Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex. Molecules, MDPI, 2020, 25 (13), pp.3084. ⟨10.3390/molecules25133084⟩. ⟨hal-03426522⟩
  • Cécilia Hognon, Tom Miclot, Cristina García-Iriepa, Antonio Francés-Monerris, Stéphanie Grandemange, et al.. Role of RNA guanine quadruplexes in favoring the dimerization of SARS unique domain in coronaviruses. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (14), pp.5661-5667. ⟨10.1021/acs.jpclett.0c01097⟩. ⟨hal-02912974⟩
  • Kevin Magra, Mohamed Darari, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrian, et al.. Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands. Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (34), pp.18379-18389. ⟨10.1021/acs.jpcc.0c03638⟩. ⟨hal-02918450⟩
  • Antonio Francés-Monerris, Cécilia Hognon, Tom Miclot, Cristina García-Iriepa, Isabel Iriepa, et al.. Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: Modeling and simulation approaches. Journal of Proteome Research, American Chemical Society, 2020, 19 (11), pp.4291-4315. ⟨10.1021/acs.jproteome.0c00779⟩. ⟨hal-03503722⟩
  • Busenur Aslanoglu, Ilya Yakavets, Vladimir Zorin, Henri-Pierre Lassalle, Francesca Ingrosso, et al.. Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (29), pp.16956-16964. ⟨10.1039/D0CP02055a⟩. ⟨hal-02912976⟩
  • Mohamed Darari, Antonio Francés-Monerris, Bogdan Marekha, Abdelatif Doudouh, Emmanuel Wenger, et al.. Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties. Molecules, MDPI, 2020, 25 (24), pp.5991. ⟨10.3390/molecules25245991⟩. ⟨hal-03081500⟩
  • 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⟩
  • 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-03037929⟩
  • 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, 48 (29), pp.10915-10926. ⟨10.1039/c9dt01731c⟩. ⟨hal-02145893⟩
  • Cécilia Hognon, Vanessa Besancenot, Arnaud Gruez, Stéphanie Grandemange, Antonio Monari. Cooperative effects of cytosine methylation on DNA structure and dynamics. Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (34), pp.7365-7371. ⟨10.1021/acs.jpcb.9b05835⟩. ⟨hal-02227499⟩
  • Maxime Girardon, Stéphane Parant, Antonio Monari, Francois Dehez, Christophe Chipot, et al.. Triggering Tautomerization of Curcumin by Confinement into Liposomes. ChemPhotoChem, Wiley, 2019, 3 (10), pp.1034-1041. ⟨10.1002/cptc.201900159⟩. ⟨hal-02185045⟩
  • 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, 58 (8), pp.5069-5081. ⟨10.1021/acs.inorgchem.9b00138⟩. ⟨hal-02099506⟩
  • Chen-Hui Chan, Antonio Monari, Jean-Luc Ravanat, Elise Dumont. Probing interaction of a trilysine peptide with DNA behind formation of guanine-lysine cross-links: insights from molecular dynamics.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (42), pp.23418-23424. ⟨10.1039/C9CP04708E⟩. ⟨hal-02311522⟩
  • 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 and Medicinal Chemistry, Elsevier, 2019, 27 (18), pp.4101-4109. ⟨10.1016/j.bmc.2019.07.039⟩. ⟨hal-02195019⟩
  • 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 (86), pp.138:86. ⟨10.1007/s00214-019-2471-9⟩. ⟨hal-03445134⟩
  • 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⟩
  • Basak Koca, Esin Hamuryudan, Saron Catak, Ali Erdogmus, Antonio Monari, et al.. Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (40), pp.24417--24425. ⟨10.1021/acs.jpcc.9b07053⟩. ⟨hal-03603444⟩
  • Antonio Francés‐monerris, Philippe Gros, Xavier Assfeld, Antonio Monari, Mariachiara Pastore. Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces. ChemPhotoChem, Wiley, 2019, 3 (9), pp.666-683. ⟨10.1002/cptc.201900100⟩. ⟨hal-03445128⟩
  • Marco Marazzi, Hugo Gattuso, Angelo Giussani, Zhang Hong, Miriam Navarrete-Miguel, et al.. Induced Night-Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin. Journal of Physical Chemistry Letters, American Chemical Society, 2019, ⟨10.1021/acs.jpclett.9b02911⟩. ⟨hal-02334747⟩
  • 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⟩
  • 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⟩
  • Alessio Terenzi, Hugo Gattuso, Angelo Spinello, Berhnard K. Keppler, Christophe Chipot, et al.. Targeting G-quadruplexes with Organic Dyes: Chelerythrine–DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy. Antioxidants , MDPI, 2019, 8 (472), ⟨10.3390/antiox8100472⟩. ⟨hal-02311525⟩
  • Cécilia Hognon, Adrien Gebus, Giampaolo Barone, Antonio Monari. Human DNA Telomeres in Presence of Oxidative Lesions: The Crucial Role of Electrostatic Interactions on the Stability of Guanine Quadruplexes. Antioxidants , MDPI, 2019, ⟨10.3390/antiox8090337⟩. ⟨hal-02269375⟩
  • 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⟩
  • Cécilia Hognon, Simon Garaude, Joanna Timmins, Christophe Chipot, Francois Dehez, et al.. Molecular Basis of DNA Packaging in Bacteria Revealed by All-Atoms Molecular Dynamic Simulations: The case of histone like proteins in Borrelia burgdoferi.. Journal of Physical Chemistry Letters, American Chemical Society, 2019, ⟨10.1021/acs.jpclett.9b02978⟩. ⟨hal-02352618⟩
  • 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⟩
  • 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⟩
  • 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-03445152⟩
  • Antonio Francés-Monerris, Iñaki Tuñón, Antonio Monari. Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment. Journal of Physical Chemistry Letters, American Chemical Society, 2019, ⟨10.1021/acs.jpclett.9b02760⟩. ⟨hal-02316118⟩
  • 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⟩
  • Sebastian Mai, Hugo Gattuso, Antonio Monari, Leticia González. Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems. Frontiers in Chemistry, Frontiers Media, 2018, 6, ⟨10.3389/fchem.2018.00495⟩. ⟨hal-02184620⟩
  • 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⟩
  • 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⟩
  • 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 Media, 2018, 6, ⟨10.3389/fchem.2018.00086⟩. ⟨hal-02184613⟩
  • 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⟩
  • Ilya Yakavets, Henri-Pierre Lassalle, Igor Yankovsky, Francesca Ingrosso, A. 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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.ID 9097045. ⟨10.1155/2018/9097045⟩. ⟨hal-02184636⟩
  • 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⟩
  • 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), pp.163. ⟨10.1007/s00214-018-2377-y⟩. ⟨hal-02395774⟩
  • 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⟩
  • 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 , Springer, 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩. ⟨hal-02184642⟩
  • 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⟩
  • 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 [2014-..], International Union of Crystallography, 2018, 74 (12), pp.1781-1782. ⟨10.1107/S2053229618015991⟩. ⟨hal-02184556⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • V. Ayzac, Matthieu 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⟩
  • 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-01518937⟩
  • 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⟩
  • 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-02571369⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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-01649959⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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-02387009⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • 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, 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, Sebastian Mai, Daniel Roca-Sanjuán, Mickaël Delcey, Roland Lindh, et al.. Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (4), pp.622-626. ⟨10.1021/acs.jpclett.5b02792⟩. ⟨hal-02186077⟩
  • 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. ⟨10.1007/s00214-015-1640-8⟩. ⟨hal-02187406⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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. ⟨10.1021/jz502562d⟩. ⟨hal-01114786⟩
  • 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⟩
  • Antonio Monari, Elise Dumont, Chryssostomos Chatgilialoglu. Editorial: Radiation-induced and oxidative DNA damages. Frontiers in Chemistry, Frontiers Media, 2015, 3, ⟨10.3389/fchem.2015.00054⟩. ⟨hal-02187408⟩
  • 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⟩
  • 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. ⟨10.1021/jp5088515⟩. ⟨hal-01114787⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Elise Dumont, Antonio Monari. Understanding DNA under oxidative stress and sensitization: the role of molecular modeling. Frontiers in Chemistry, Frontiers Media, 2015, 3, pp.43. ⟨10.3389/fchem.2015.00043⟩. ⟨hal-01889534⟩
  • 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 Media, 2015, 3 (67), ⟨10.3389/fchem.2015.00067⟩. ⟨hal-01242500⟩
  • 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, 2014, 20 (3), ⟨10.1007/s00894-014-2082-2⟩. ⟨hal-02187422⟩
  • 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, 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, 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⟩
  • 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⟩
  • 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⟩
  • 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, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩. ⟨hal-00983650⟩
  • 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⟩
  • 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, 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⟩
  • 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. ⟨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, 2014, 5 (10), pp.1653-1658. ⟨10.1021/jz500502q⟩. ⟨hal-01153355⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 2013, 578, pp.133-137. ⟨10.1016/j.cplett.2013.05.068⟩. ⟨hal-02189217⟩
  • 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⟩
  • 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⟩
  • 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. ⟨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⟩
  • Nicole F. Allard, Benjamin Deguilhem, Antonio Monari, Florent X. Gadéa, John F. 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⟩
  • Fabien Lachaud, Christophe Jeandon, Marc Beley, Romain Ruppert, Philippe Gros, 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-02309979⟩
  • Fabien Lachaud, Christophe Jeandon, Marc Beley, Romain Ruppert, Philippe Gros, 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⟩
  • 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, 2012, 39, pp.192-198. ⟨10.1016/j.chemphys.2011.04.028⟩. ⟨hal-00874061⟩
  • Nicole F. Allard, A. Monari, Benjamin Deguilhem, Florent X. 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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-02309982⟩
  • 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, 2012, 8 (5), pp.1536-1541. ⟨10.1021/ct300129c⟩. ⟨hal-02189251⟩
  • 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, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩. ⟨hal-00872616⟩
  • 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. 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⟩
  • 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, 2011, 503 (4-6), pp.215-219. ⟨10.1016/j.cplett.2011.01.047⟩. ⟨hal-00872605⟩
  • Carmen J. 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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 L. 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⟩
  • 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⟩
  • 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⟩
  • 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.14706-14710. ⟨10.1021/jp904799z⟩. ⟨hal-02395189⟩
  • 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⟩
  • 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⟩
  • 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. ⟨10.1063/1.3185351⟩. ⟨hal-02387040⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • 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⟩
  • 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, 2008, 450 (4-6), pp.396-399. ⟨10.1016/j.cplett.2007.11.015⟩. ⟨hal-02189812⟩
  • 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⟩
  • Gian Luigi Bendazzoli, Benjamin Deguilhem, Stefano Evangelisti, Florent X. 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⟩
  • 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⟩
  • 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⟩
  • Antonio Monari, Giuseppe Figari, Marina Rui, Camilla Costa, Valerio Magnasco. C6 dispersion coefficients from reduced dipole pseudospectra. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2007, 118 (1), pp.107-112. ⟨10.1007/s00214-007-0252-3⟩. ⟨hal-02189814⟩
  • 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⟩
  • 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⟩
  • 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, 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, 2003, 382 (3-4), pp.393-398. ⟨10.1016/j.cplett.2003.10.082⟩. ⟨hal-02189819⟩

Conference papers4 documents

  • Ilya Yakavets, Henri-Pierre Lassalle, Igor Yankovsky, Antonio Monari, Francesca Ingrosso, et al.. Formation of inclusion complexes between temoporfin and β-cyclodextrins. Journées 2019 de la Société Française de Photobiologie : "Photobiologie sous le Soleil", Nov 2019, Paris, France. ⟨hal-02415859⟩
  • 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⟩

Conference poster2 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 sections7 documents

  • Natacha Gillet, Emmanuelle Bignon, Elise Dumont, Antonio Monari. CHAPTER 6. Influence of DNA Structure on Lesion Formation and Repair: Role of Modelling and Simulations. Improta, Roberto and Douki, Thierry. Comprehensive Series in Photochemical & Photobiological Sciences, Royal Society of Chemistry, pp.105--132, 2021, 978-1-83916-196-4. ⟨10.1039/9781839165580-00105⟩. ⟨hal-03786795⟩
  • Antonio Francés-Monerris, Natacha Gillet, Elise Dumont, Antonio Monari. DNA Photodamage and Repair: Computational Photobiology in Action. QM/MM Studies of Light-responsive Biological Systems, 31, Springer International Publishing, pp.293-332, 2020, Challenges and Advances in Computational Chemistry and Physics, ⟨10.1007/978-3-030-57721-6_7⟩. ⟨hal-03424121⟩
  • 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⟩

Patents1 document

  • Stéphanie Grandemange, Antonio Monari, Philippe Gros, Pierre-François Cartron. Utilisation d'un composé organométallique en tant que qu'agent de déméthylation de l'ADN. France, N° de brevet: FR3088200. BioSiS. 2020. ⟨hal-02987504⟩

Habilitation à diriger des recherches1 document

  • Antonio Monari. Theoretical Photophysics and Photochemistry in Complex Biological Environments: From the Induction of DNA Damages to the Rationalization of Their Biological Effects. Chemical Sciences. Université de Lorraine, 2018. ⟨tel-02196994⟩