Antonio Monari

Publications

Article dans une revue (226)

NORA: non-adiabatic dynamics with force-field based representation. Application to photoisomerization in biomimetic photoswitches Raúl Losantos,Giacomo Prampolini,Antonio Monari Chemical Communications, 2025, ⟨10.1039/D5CC04585A⟩ Article dans une revue hal-05371472v1
Decoding Circular Dichroism Contributions in Chiral Hybrid Perovskites Amina Alehyane,Mariagrazia Fortino,Florent Barbault,Antonio Monari,Adriana Pietropaolo European Journal of Inorganic Chemistry, 2025, 28 (6), ⟨10.1002/ejic.202400636⟩ Article dans une revue hal-05503845v1
Unraveling the Role of Azobenzene‐Based Photoswitchable Lipids in Controlling Innate Immune Response Anastasiia Delova,Aline Makhloutah,Yann Bernhard,Andreea Pasc,Antonio Monari Chemistry - A European Journal, 2025, 31 (69), pp.18862-18865. ⟨10.1002/chem.202501824⟩ Article dans une revue hal-05371504v1
Bipyridyl Ruthenium Complexes Featuring P-Ylide Ligands: A Comparative Study of Their Redox and Photophysical Properties Laureen Busson,Oussama Fayafrou,Elise Lognon,Nicolas Casaretto,Carine Duhayonet al. Inorganic Chemistry, 2025, 64 (50), pp.24436. ⟨10.1021/acs.inorgchem.5c03589⟩ Article dans une revue hal-05411685v2
Counterion Effects in [Ru(bpy)&lt;sub&gt;3&lt;/sub&gt;](X)&lt;sub&gt;2&lt;/sub&gt;-Photocatalyzed Energy Transfer Reactions Juliette Zanzi,Zachary Pastorel,Carine Duhayon,Elise Lognon,Christophe Coudretet al. JACS Au, 2024, 4 (8), pp.3049-3057. ⟨10.1021/jacsau.4c00384⟩ Article dans une revue hal-04687774v1
In silico design of a solution-gated graphene transistor sensor for the efficient detection of guanine quadruplexes Aurianne Rainot,Luisa D’anna,Alessio Terenzi,Raphael Rouget,Stéphanie Grandemangeet al. Journal of Physical Chemistry Letters, 2024, 15 (43), pp.10881-10887. ⟨10.1021/acs.jpclett.4c02796⟩ Article dans une revue hal-04761163v1
Molecular Bases and Specificity behind the Activation of the Immune System OAS/RNAse L Pathway by Viral RNA Emma Jung-Rodriguez,Florent Barbault,Emmanuelle Bignon,Antonio Monari Viruses, 2024, 16 (8), pp.1246. ⟨10.3390/v16081246⟩ Article dans une revue hal-04746925v1
Interaction between Yersinia pestis Ail Outer Membrane Protein and the C-Terminal Domain of Human Vitronectin Laurine Vasseur,Florent Barbault,Antonio Monari Journal of Physical Chemistry B, 2024, 128 (16), pp.3929-3936. ⟨10.1021/acs.jpcb.4c00965⟩ Article dans une revue hal-05371508v1
Metal centers and aromatic moieties in Schiff base complexes: impact on G-quadruplex stabilization and oncogene downregulation Aurane Froux,Luisa d'Anna,Aurianne Rainot,Camille Neybecker,Angelo Spinelloet al. Inorganic Chemistry Frontiers, 2024, 11 (17), pp.5725-5740. ⟨10.1039/D4QI01394H⟩ Article dans une revue hal-04761170v1
Enhancing photothermal energy transduction through inter- and intramolecular interactions of multiple two-photon dyes appended onto Calix[4]arene Isabelle Toubia,Yann Bernhard,Valentin Diez Cabanes,Stéphania Abdallah,Rana Mhannaet al. Journal of Physical Chemistry B, 2024, 128 (41), pp.10086-10102. ⟨10.1021/acs.jpcb.4c04820⟩ Article dans une revue hal-04797410v1
Interaction of the Immune System TIM‐3 Protein with a Model Cellular Membrane Containing Phosphatidyl‐Serine Lipids Anastasiia Delova,Andreea Pasc,Antonio Monari Chemistry - A European Journal, 2024, 30 (22), ⟨10.1002/chem.202304318⟩ Article dans une revue hal-04472210v1
Synthesis of Original Cyclic Dinucleotide Analogues Using the Sulfo-click Reaction Romain Amador,Jean-Jacques Vasseur,Gabriel Birkuš,Emmanuelle Bignon,Antonio Monariet al. Organic Letters, 2024, 26 (4), pp.819-823. ⟨10.1021/acs.orglett.3c03908⟩ Article dans une revue hal-04426596v1
Predominant Binding Mode of Palmatine to DNA Marziogiuseppe Gentile,Francesco Talotta,Jean Christophe Tremblay,Leticia González,Antonio Monari Journal of Physical Chemistry Letters, 2024, 15 (42), pp.10570-10575. ⟨10.1021/acs.jpclett.4c02721⟩ Article dans une revue hal-05248545v1
Photoluminescent ruthenium( ii ) bipyridyl complexes containing phosphonium ylide ligands Oussama Fayafrou,Elise Lognon,Carine Duhayon,Jean-Baptiste Sortais,Antonio Monariet al. Chemical Communications, 2024, 60 (92), pp.13602-13605. ⟨10.1039/D4CC05050A⟩ Article dans une revue hal-04765484v1
Rationalizing the environment-dependent photophysical behavior of a DNA luminescent probe by classical and non-adiabatic molecular dynamics simulations Antonio Monari,Alain Burger,Elise Dumont Photochemical & Photobiological Sciences , 2023, 22 (9), pp.2081-2092. ⟨10.1007/s43630-023-00431-3⟩ Article dans une revue hal-04476961v1
Mechanism of the covalent inhibition of human transmembrane protease serine 2 as an original antiviral strategy Angelo Spinello,Luisa D’anna,Emmanuelle Bignon,Tom Miclot,Stéphanie Grandemangeet al. Journal of Physical Chemistry B, 2023, 127 (28), pp.6287-6295. ⟨10.1021/acs.jpcb.3c02910⟩ Article dans une revue hal-04258941v1
Resolving a guanine-quadruplex structure in the SARS-CoV-2 genome through circular dichroism and multiscale molecular modeling Luisa d'Anna,Tom Miclot,Emmanuelle Bignon,Ugo Perricone,Giampaolo Baroneet al. Chemical Science, 2023, 14 (41), pp.11332-11339. ⟨10.1039/d3sc04004f⟩ Article dans une revue hal-04487444v1
Phosphonium Ylides vs Iminophosphoranes: The Role of the Coordinating Ylidic Atom in cis -[Phosphine-Ylide Rh(CO) 2 ] Complexes Ingrid Popovici,Thibault Tannoux,Cécile Barthes,Carine Duhayon,Nicolas Casarettoet al. Inorganic Chemistry, 2023, 62 (5), pp.2376-2388. ⟨10.1021/acs.inorgchem.2c04151⟩ Article dans une revue hal-03962127v1
Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus Emmanuelle Bignon,Elise Dumont,Antonio Monari Journal of Physical Chemistry Letters, 2023, 14 (7), pp.1977-1982. ⟨10.1021/acs.jpclett.2c03551⟩ Article dans une revue hal-04487441v1
Understanding the interactions of Guanine‐Quadruplexes with peptides as novel strategies for diagnosis or tuning biological functions Tom Miclot,Aurane Froux,Luisa d’Anna,Emmanuelle Bignon,Stéphanie Grandemangeet al. ChemBioChem, 2023, 24 (6), pp.e202200624. ⟨10.1002/cbic.202200624⟩ Article dans une revue hal-03925526v1
Design and synthesis of a new bifunctional chelating agent: Application for Al 18F/177Lu complexation Laurène Wagner,Raúl Losantos,Katalin Selmeczi,Céline Frochot,Gilles Karcheret al. Journal of Inorganic Biochemistry, 2023, 246, pp.112267. ⟨10.1016/j.jinorgbio.2023.112267⟩ Article dans une revue hal-04235780v1
Modelling the effects of E / Z photoisomerization of a cyclocurcumin analogue on the properties of cellular lipid membranes Anastasiia Delova,Raul Losantos,Jeremy Pecourneau,Maxime Mourer,Andreea Pascet al. Physical Chemistry Chemical Physics, 2023, 25 (30), pp.20567-20574. ⟨10.1039/d3cp02955g⟩ Article dans une revue hal-04184227v1
Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants Cécilia Hognon,Emmanuelle Bignon,Antonio Monari,Marco Marazzi,Cristina Garcia-Iriepa International Journal of Molecular Sciences, 2023, 24 (3), pp.2517. ⟨10.3390/ijms24032517⟩ Article dans une revue hal-04150197v1
Electronic Effects in Phosphino‐Iminophosphorane Pd II Complexes upon Varying the N Substituent Ingrid Popovici,Elise Lognon,Nicolas Casaretto,Antonio Monari,Audrey Auffrant Chemistry - A European Journal, 2023, 30 (5), ⟨10.1002/chem.202303350⟩ Article dans une revue hal-04772171v1
Predicting the three-dimensional structure of the c-KIT proto-oncogene promoter and the dynamics of its strongly coupled guanine quadruplexes Emmanuelle Bignon,Angelo Spinello,Tom Miclot,Luisa D’anna,Cosimo Ducaniet al. Journal of Physical Chemistry Letters, 2023, 14 (20), pp.4704-4710. ⟨10.1021/acs.jpclett.3c00765⟩ Article dans une revue hal-04258965v1
How SARS-CoV-2 alters the regulation of gene expression in infected cells Emmanuelle Bignon,Stéphanie Grandemange,Elise Dumont,Antonio Monari Journal of Physical Chemistry Letters, 2023, 14 (13), pp.3199-3207. ⟨10.1021/acs.jpclett.3c00582⟩ Article dans une revue hal-04258968v1
Tuning the competition between photoisomerization and photothermy in biomimetic cyclocurcumin analogues Jérémy Pecourneau,Raúl Losantos,Axel Gansmuller,Stéphane Parant,Yann Bernhardet al. Journal of Photochemistry and Photobiology A: Chemistry, 2023, 439, pp.114583. ⟨10.1016/j.jphotochem.2023.114583⟩ Article dans une revue hal-03960769v1
Photophysical Properties of Boron‐Based Chromophores as Effective Moieties in TADF Devices: A Computational Study** Pelin Ulukan,Antonio Monari,Saron Catak ChemPhotoChem, 2023, 7 (12), ⟨10.1002/cptc.202300147⟩ Article dans une revue hal-04476962v1
Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction Anne-Sophie Banneville,Claire Bouthier de La Tour,Cécilia Hognon,Jacques-Philippe Colletier,Jean-Marie Teulonet al. Nucleic Acids Research, 2022, 50 (13), pp.7680-7696. ⟨10.1093/nar/gkac563⟩ Article dans une revue hal-03420989v1
Autophagy and evasion of the immune system by SARS-CoV-2. Structural features of the non-structural protein 6 from wild type and Omicron viral strains interacting with a model lipid bilayer Emmanuelle Bignon,Marco Marazzi,Stéphanie Grandemange,Antonio Monari Chemical Science, 2022, 13 (20), pp.6098-6105. ⟨10.1039/d2sc00108j⟩ Article dans une revue hal-03925667v1
Structure of the 5′ untranslated region in SARS-CoV-2 genome and its specific recognition by innate immune system via the human oligoadenylate synthase 1 Emmanuelle Bignon,Tom Miclot,Alessio Terenzi,Giampaolo Barone,Antonio Monari Chemical Communications, 2022, 58 (13), pp.2176-2179. ⟨10.1039/D1CC07006A⟩ Article dans une revue hal-04487446v1
Structural and morphological changes of breast cancer cells induced by iron (II) complexes Janske Nel,David Siniscalco,Cécilia Hognon,Mathilde Bouché,Nadège Toucheet al. Nanoscale, 2022, 14 (7), pp.2735-2749. ⟨10.1039/D1NR08301E⟩ Article dans une revue hal-03563765v1
Hijacking of Cellular Functions by Severe Acute Respiratory Syndrome Coronavirus-2. Permeabilization and Polarization of the Host Lipid Membrane by Viroporins Emmanuelle Bignon,Marco Marazzi,Antonio Monari Journal of Physical Chemistry Letters, 2022, 13 (21), pp.4642-4649. ⟨10.1021/acs.jpclett.2c01102⟩ Article dans une revue hal-04487448v1
Perturbation of Lipid Bilayers by Biomimetic Photoswitches Based on Cyclocurcumin Anastasiia Delova,Raúl Losantos,Jérémy Pecourneau,Yann Bernhard,Maxime Moureret al. Journal of Chemical Information and Modeling, 2022, 63 (1), pp.299-307. ⟨10.1021/acs.jcim.2c01152⟩ Article dans une revue hal-04012609v1
Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular Structure Ekin Esme Bas,Pelin Ulukan,Antonio Monari,Viktorya Aviyente,Saron Catak Journal of Physical Chemistry A, 2022, 126 (4), pp.473-484. ⟨10.1021/acs.jpca.1c08320⟩ Article dans une revue hal-04487447v1
In silico drug discovery of IKK-β inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies Nour-El-Houda Hammoudi,Yacine Benguerba,Ayoub Attoui,Cecilia Hognon,Tarek Lemaouiet al. Journal of Biomolecular Structure and Dynamics, 2022, 40 (2), pp.886-902. ⟨10.1080/07391102.2020.1819878⟩ Article dans une revue hal-04157330v1
Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions Cristina Cebrian Avila,Mariachiara Pastore,Antonio Monari,Xavier Assfeld,Philippe Groset al. ChemPhysChem, 2022, 23 (7), ⟨10.1002/cphc.202100659⟩ Article dans une revue hal-03871100v1
Specific Recognition of the 5′-Untranslated Region of West Nile Virus Genome by Human Innate Immune System Emmanuelle Bignon,Marco Marazzi,Tom Miclot,Giampaolo Barone,Antonio Monari Viruses, 2022, 14 (6), pp.1282. ⟨10.3390/v14061282⟩ Article dans une revue hal-04487450v1
How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency Jeremy Morere,Cécilia Hognon,Tom Miclot,Tao Jiang,Elise Dumontet al. Journal of Chemical Information and Modeling, 2022, 62 (12), pp.3096-3106. ⟨10.1021/acs.jcim.2c00315⟩ Article dans une revue hal-04157319v1
Biomimetic Photo-Switches Softening Model Lipid Membranes Jérémy Pecourneau,Raúl Losantos,Anastasiia Delova,Yann Bernhard,Stéphane Parantet al. Langmuir, 2022, 38 (50), pp.15642-15655. ⟨10.1021/acs.langmuir.2c02425⟩ Article dans une revue hal-03960773v1
G‐quadruplex recognition by DARPIns through epitope/paratope analogy Tom Miclot,Emmanuelle Bignon,Alessio Terenzi,Stéphanie Grandemange,Giampaolo Baroneet al. Chemistry - A European Journal, 2022, 28 (57), pp.e202201824. ⟨10.1002/chem.202201824⟩ Article dans une revue hal-03925664v1
A posteriori localization of many‐body excited states through simultaneous diagonalization Ambre Blanc,Antonio Monari,Jean Christophe Tremblay Journal of Computational Chemistry, 2022, 44 (2), pp.105-116. ⟨10.1002/jcc.27019⟩ Article dans une revue hal-04460876v1
Never cared for what they do: High structural stability of Guanine-Quadruplexes in the presence of strand-break damage Tom Miclot,Cécilia Hognon,Emmanuelle Bignon,Alessio Terenzi,Stéphanie Grandemangeet al. Molecules, 2022, 27 (10), pp.3256. ⟨10.3390/molecules27103256⟩ Article dans une revue hal-03925687v1
Bidentate pyridyl‐NHC ligands: synthesis, ground and excited state properties of their iron(II) complexes and role of the fac/mer isomerism Kévin Magra,Antonio Francés-Monerris,Cristina Cebrián,Antonio Monari,Stefan Haackeet al. European Journal of Inorganic Chemistry, 2022, 2022 (7), ⟨10.1002/ejic.202100818⟩ Article dans une revue hal-03464828v1
Modeling the Enzymatic Mechanism of the SARS-CoV-2 RNA-Dependent RNA Polymerase by DFT/MM-MD: An Unusual Active Site Leading to High Replication Rates Emmanuelle Bignon,Antonio Monari Journal of Chemical Information and Modeling, 2022, 62 (17), pp.4261-4269. ⟨10.1021/acs.jcim.2c00802⟩ Article dans une revue hal-04487454v1
Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways Abderrahmane Semmeq,Michael Badawi,Marie‐antoinette Dziurla,Said Ouaskit,Antonio Monari ChemPlusChem, 2021, 86 (10), pp.1426-1435. ⟨10.1002/cplu.202100323⟩ Article dans une revue hal-03603727v1
Trans-cis Photoisomerization of Biomimetic Cyclocurcumin Analogous Rationalized by Molecular Modelling Raúl Losantos,Jeremy Pecourneau,Stéphane Parant,Andreea Pasc,Maxime Moureret al. Physical Chemistry Chemical Physics, 2021, ⟨10.1039/d1cp01224j⟩ Article dans une revue hal-03242357v1
Make It Clean, Make It Safe: A Review on Virus Elimination via Adsorption Lotfi Sellaoui,Michael Badawi,Antonio Monari,Tetiana Tatarchuk,Sonia Jemliet al. Chemical Engineering Journal, 2021, 412, pp.128682. ⟨10.1016/j.cej.2021.128682⟩ Article dans une revue hal-03603466v1
The Behavior of Triplet Thymine in a Model B‐DNA Strand. Energetics and Spin Density Localization Revealed by ab initio Molecular Dynamics Simulations † * Laleh Allahkaram,Antonio Monari,Elise Dumont Photochemistry and Photobiology, 2021, 98 (3), pp.633-639. ⟨10.1111/php.13549⟩ Article dans une revue hal-04905812v1
Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand Cécilia Hognon,Antonio Monari Molecules, 2021, 26 (13), pp.3986. ⟨10.3390/molecules26133986⟩ Article dans une revue hal-03753201v1
Molecular Mechanisms Associated with Clustered Lesion-Induced Impairment of 8-oxoG Recognition by the Human Glycosylase OGG1 Tao Jiang,Antonio Monari,Elise Dumont,Emmanuelle Bignon Molecules, 2021, 26 (21), pp.6465. ⟨10.3390/molecules26216465⟩ Article dans une revue hal-03786798v1
The iron maiden. Cytosolic aconitase/IRP1 conformational transition in the regulation of ferritin translation and iron hemostasis Cécilia Hognon,Emmanuelle Bignon,Guillaume Harle,Nadège Touche,Stéphanie Grandemangeet al. Biomolecules, 2021, 11 (9), pp.1329. ⟨10.3390/biom11091329⟩ Article dans une revue hal-03503702v1
Don’t help them to bury the light. The interplay between intersystem crossing and hydrogen transfer in photoexcited curcumin revealed by surface-hopping dynamics Raul Losantos,Andreea Pasc,Antonio Monari Physical Chemistry Chemical Physics, 2021, 23 (43), pp.24757-24764. ⟨10.1039/d1cp03617c⟩ Article dans une revue hal-03514973v1
Triplet Stabilization for Enhanced Drug Photorelease from Sunscreen-Based Photocages Mauricio Lineros-Rosa,M. Consuelo Cuquerella,Antonio Francés-Monerris,Antonio Monari,Miguel A. Mirandaet al. Organic & Biomolecular Chemistry, 2021, 19 (8), pp.1752--1759. ⟨10.1039/D0OB02244F⟩ Article dans une revue hal-03786801v1
rigins of the Photoinitiation Capacity of Aromatic Thiols as Photoinitiatiors: A Computational Study Volkan Fındık,Basak Koca Fındık,Viktorya Aviyente,Antonio Monari Physical Chemistry Chemical Physics, 2021, ⟨10.1039/d1cp04345e⟩ Article dans une revue hal-03753390v1
Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches Timur Burganov,Sergey Katsyuba,Antonio Monari,Alexey Kalinin,Sirina Sharipovaet al. Surfaces and Interfaces, 2021, ⟨10.1016/j.dyepig.2020.108797⟩ Article dans une revue hal-03753199v1
Forever young: Structural stability of telomeric guanine quadruplexes in the presence of oxidative DNA lesions Tom Miclot,Camille Corbier,Alessio Terenzi,Cécilia Hognon,Stéphanie Grandemangeet al. Chemistry - A European Journal, 2021, 27 (34), pp.8865-8874. ⟨10.1002/chem.202100993⟩ Article dans une revue hal-03503711v1
Competition between the Photothermal Effect and Emission in Potential Phototherapy Agents Valentin Diez-Cabanes,Antonio Monari,Mariachiara Pastore Journal of Physical Chemistry B, 2021, 125 (31), pp.8733-8741. ⟨10.1021/acs.jpcb.1c03977⟩ Article dans une revue hal-03420789v1
Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin Jeremy Pecourneau,Raul Losantos,Antonio Monari,Stéphane Parant,Andreea Pascet al. Journal of Organic Chemistry, 2021, ⟨10.1021/acs.joc.1c00598⟩ Article dans une revue hal-03242377v1
Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning Emmanuelle Bignon,Natacha Gillet,Chen-Hui Chan,Tao Jiang,Antonio Monariet al. Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩ Article dans une revue hal-03326585v1
Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection Antonio Francés-Monerris,Cristina García-Iriepa,Isabel Iriepa,Cécilia Hognon,Tom Miclotet al. Physical Chemistry Chemical Physics, 2021, 23 (40), pp.22957-22971. ⟨10.1039/D1CP02967C⟩ Article dans une revue hal-03753387v1
Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV-2 Genome. Original Strategies against Emerging Viruses Tom Miclot,Cécilia Hognon,Emmanuelle Bignon,Alessio Terenzi,Marco Marazziet al. Journal of Physical Chemistry Letters, 2021, 12 (42), pp.10277--10283. ⟨10.1021/acs.jpclett.1c03071⟩ Article dans une revue hal-03786805v1
Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands Kevin Magra,Mohamed Darari,Edoardo Domenichini,Antonio Francés-Monerris,Cristina Cebrianet al. Journal of Physical Chemistry C, 2020, 124 (34), pp.18379-18389. ⟨10.1021/acs.jpcc.0c03638⟩ Article dans une revue hal-02918450v1
Role of RNA guanine quadruplexes in favoring the dimerization of SARS unique domain in coronaviruses Cécilia Hognon,Tom Miclot,Cristina García-Iriepa,Antonio Francés-Monerris,Stéphanie Grandemangeet al. Journal of Physical Chemistry Letters, 2020, 11 (14), pp.5661-5667. ⟨10.1021/acs.jpclett.0c01097⟩ Article dans une revue hal-02912974v1
Iron’s Wake Valentin Diez-Cabanes,Giacomo Prampolini,Antonio Francés-Monerris,Antonio Monari,Mariachiara Pastore Molecules, 2020, 25 (13), pp.3084. ⟨10.3390/molecules25133084⟩ Article dans une revue hal-03426522v1
Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry Marco Marazzi,Antonio Francés-Monerris,Maxime Mourer,Andreea Pasc,Antonio Monari Physical Chemistry Chemical Physics, 2020, 22, pp.4749-4757. ⟨10.1039/c9cp06565b⟩ Article dans une revue hal-02476342v1
Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy Timur Burganov,Sergey Katsyuba,Liliya Islamova,Guzel Fazleeva,Sirina Sharipovaet al. Journal of Physical Chemistry A, 2020, 124 (19), pp.3865-3875. ⟨10.1021/acs.jpca.0c01838⟩ Article dans une revue hal-02912973v1
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$3(Dmp)(His124)(Trp122)]$$^+$$+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study Sebastian Mai,Maximilian Menger,Marco Marazzi,Dario Stolba,Antonio Monariet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (3), ⟨10.1007/s00214-020-2555-6⟩ Article dans une revue hal-02510660v1
Towards Iron(II) Complexes with Octahedral Geometry Mohamed Darari,Antonio Francés-Monerris,Bogdan Marekha,Abdelatif Doudouh,Emmanuel Wengeret al. Molecules, 2020, 25 (24), pp.5991. ⟨10.3390/molecules25245991⟩ Article dans une revue hal-03081500v1
Experimental and Theoretical Studies on Thymine Photodimerization Mediated by Oxidatively Generated DNA Lesions and Epigenetic Intermediates Mauricio Lineros-Rosa,Antonio Francés-Monerris,Antonio Monari,Miguel Angel Miranda,Virginie Lhiaubet-Vallet Physical Chemistry Chemical Physics, 2020, 22 (44), pp.25661--25668. ⟨10.1039/D0CP04557H⟩ Article dans une revue hal-03786800v1
Photoinduced DNA Lesions in Dormant Bacteria: The Peculiar Route Leading to Spore Photoproducts Characterized by Multiscale Molecular Dynamics Antonio Francés‐monerris,Cécilia Hognon,Thierry Douki,Antonio Monari Chemistry - A European Journal, 2020, 26 (62), pp.14236-14241. ⟨10.1002/chem.202002484⟩ Article dans une revue hal-03065911v1
Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes Oğuzhan Kucur,Haydar Taylan Turan,Antonio Monari,Viktorya Aviyente Journal of Physical Chemistry A, 2020, 124 (7), pp.1390-1398. ⟨10.1021/acs.jpca.9b07858⟩ Article dans une revue hal-02912965v1
Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates Antonio Francés-Monerris,Mauricio Lineros-Rosa,Miguel Angel Miranda,Virginie Lhiaubet-Vallet,Antonio Monari Chemical Communications, 2020, ⟨10.1039/D0CC01132K⟩ Article dans une revue hal-02530483v1
Recent advances in iron-complexes as drug candidates for cancer therapy: reactivity, mechanism of action and metabolites Mathilde Bouché,Cécilia Hognon,Stéphanie Grandemange,Antonio Monari,Philippe Gros Dalton Transactions, 2020, 49 (33), pp.11451-11466. ⟨10.1039/D0DT02135K⟩ Article dans une revue hal-02915892v1
Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct Eva Matoušková,Emmanuelle Bignon,Victor Claerbout,Tomáš Dršata,Natacha Gilletet al. Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩ Article dans une revue hal-03157488v1
Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: Modeling and simulation approaches Antonio Francés-Monerris,Cécilia Hognon,Tom Miclot,Cristina García-Iriepa,Isabel Iriepaet al. Journal of Proteome Research, 2020, 19 (11), pp.4291-4315. ⟨10.1021/acs.jproteome.0c00779⟩ Article dans une revue hal-03503722v1
Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin Busenur Aslanoglu,Ilya Yakavets,Vladimir Zorin,Henri-Pierre Lassalle,Francesca Ingrossoet al. Physical Chemistry Chemical Physics, 2020, 22 (29), pp.16956-16964. ⟨10.1039/D0CP02055a⟩ Article dans une revue hal-02912976v1
Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands Cristina García-Iriepa,Cécilia Hognon,Antonio Francés-Monerris,Isabel Iriepa,Tom Miclotet al. Journal of Physical Chemistry Letters, 2020, 11 (21), pp.9272-9281. ⟨10.1021/acs.jpclett.0c02203⟩ Article dans une revue hal-04157339v1
DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets Abderrahmane Semmeq,Michael Badawi,Abdellatif Hasnaoui,Said Ouaskit,Antonio Monari Chemistry - A European Journal, 2020, 26 (49), pp.11340--11344. ⟨10.1002/chem.202002025⟩ Article dans une revue hal-03603472v1
Theoretical study of the excited state properties of luminescent phospholes Timur Burganov,Sergey Katsyuba,Almaz Zagidullin,Elena Oshchepkova,Vasily Miluykovet al. Dyes and Pigments, 2019, 164, pp.363-371. ⟨10.1016/j.dyepig.2019.01.040⟩ Article dans une revue hal-02184528v1
Molecular Basis of DNA Packaging in Bacteria Revealed by All-Atoms Molecular Dynamic Simulations: The case of histone like proteins in Borrelia burgdoferi. Cécilia Hognon,Simon Garaude,Joanna Timmins,Christophe Chipot,Francois Dehezet al. Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02978⟩ Article dans une revue hal-02352618v1
The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities Aili Sarre,Meike Stelter,Filipe Rollo,Salvatore Debonis,Anna Secket al. DNA Repair, 2019, 78, pp.45-59. ⟨10.1016/j.dnarep.2019.03.014⟩ Article dans une revue hal-02092591v1
Human DNA Telomeres in Presence of Oxidative Lesions: The Crucial Role of Electrostatic Interactions on the Stability of Guanine Quadruplexes Cécilia Hognon,Adrien Gebus,Giampaolo Barone,Antonio Monari Antioxidants , 2019, ⟨10.3390/antiox8090337⟩ Article dans une revue hal-02269375v1
Targeting G-quadruplexes with Organic Dyes: Chelerythrine–DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy Alessio Terenzi,Hugo Gattuso,Angelo Spinello,Berhnard K. Keppler,Christophe Chipotet al. Antioxidants , 2019, 8 (472), ⟨10.3390/antiox8100472⟩ Article dans une revue hal-02311525v1
Cooperative effects of cytosine methylation on DNA structure and dynamics Cécilia Hognon,Vanessa Besancenot,Arnaud Gruez,Stéphanie Grandemange,Antonio Monari Journal of Physical Chemistry B, 2019, 123 (34), pp.7365-7371. ⟨10.1021/acs.jpcb.9b05835⟩ Article dans une revue hal-02227499v1
Iron(II) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties Mohamed Darari,Edoardo Domenichini,Antonio Francés-Monerris,Cristina Cebrian,Kevin Magraet al. Dalton Transactions, 2019, 48 (29), pp.10915-10926. ⟨10.1039/c9dt01731c⟩ Article dans une revue hal-02145893v1
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 Marco Marazzi,Hugo Gattuso,Maria Fumanal,Chantal Daniel,Antonio Monari Chemistry - A European Journal, 2019, 25 (10), pp.2519-2526. ⟨10.1002/chem.201803685⟩ Article dans une revue hal-03037929v1
To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable? Timur Burganov,Sergey Katsyuba,Liliya Islamova,Guzyal Fazleeva,Sirina Sharipovaet al. Dyes and Pigments, 2019, 170, pp.107580. ⟨10.1016/j.dyepig.2019.107580⟩ Article dans une revue hal-02184501v1
Triggering Tautomerization of Curcumin by Confinement into Liposomes Maxime Girardon,Stéphane Parant,Antonio Monari,Francois Dehez,Christophe Chipotet al. ChemPhotoChem, 2019, 3 (10), pp.1034-1041. ⟨10.1002/cptc.201900159⟩ Article dans une revue hal-02185045v1
Impact of the fac / mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes Kevin Magra,Edoardo Domenichini,Antonio Francés-Monerris,Cristina Cebrian,Marc Beleyet al. Inorganic Chemistry, 2019, 58 (8), pp.5069-5081. ⟨10.1021/acs.inorgchem.9b00138⟩ Article dans une revue hal-02099506v1
Induced Night-Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin Marco Marazzi,Hugo Gattuso,Angelo Giussani,Zhang Hong,Miriam Navarrete-Miguelet al. Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02911⟩ Article dans une revue hal-02334747v1
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✝ Maryam Nazari Haghighi Pashaki,Caroline Bösch,Ariana Rondi,Antonio Frances Monerris,Marco Marazziet al. Physical Chemistry Chemical Physics, 2019, ⟨10.1039/C9CP03147B⟩ Article dans une revue hal-02189820v1
Computational Modeling of Exciton Localization in Self-Assembled Perylene Helices: Effects of Thermal Motion and Aggregate Size Alekos Segalina,Xavier Assfeld,Antonio Monari,Mariachiara Pastore Journal of Physical Chemistry C, 2019, 123 (11), pp.6427-6437. ⟨10.1021/acs.jpcc.9b00494⟩ Article dans une revue hal-03445152v1
2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra Timur Burganov,Antonio Monari,Sergey Katsyuba,Vakhid Mamedov,Nataliya Zhukovaet al. Journal of Physical Chemistry B, 2019, 123 (26), pp.5514-5523. ⟨10.1021/acs.jpcb.9b00974⟩ Article dans une revue hal-02184522v1
Ab initio study of the stepwise vs concerted fragmentation pathways in microhydrated thymine radical cations Abderrahamane Semmeq,Antonio Monari,Michael Badawi,Said Ouaskit Chemistry - A European Journal, 2019, ⟨10.1002/chem.201902462⟩ Article dans une revue hal-02263158v1
Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment Antonio Francés-Monerris,Iñaki Tuñón,Antonio Monari Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02760⟩ Article dans une revue hal-02316118v1
Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces Antonio Francés‐monerris,Philippe Gros,Xavier Assfeld,Antonio Monari,Mariachiara Pastore ChemPhotoChem, 2019, 3 (9), pp.666-683. ⟨10.1002/cptc.201900100⟩ Article dans une revue hal-03445128v1
C-glyco“RGD” as αIIbβ3 and αvβ integrin ligands for imaging applications: synthesis, in vitro evaluation and molecular modeling Timothé Vucko,Nicolas Pétry,François Dehez,Alexandrine Lambert,Antonio Monariet al. Bioorganic and Medicinal Chemistry, 2019, 27 (18), pp.4101-4109. ⟨10.1016/j.bmc.2019.07.039⟩ Article dans une revue hal-02195019v1
Ionization and fragmentation of uracil upon microhydration Abderrahmane Semmeq,Said Ouaskit,Antonio Monari,Michaël Badawi Physical Chemistry Chemical Physics, 2019, 21 (9), pp.4810-4821. ⟨10.1039/C8CP07452F⟩ Article dans une revue hal-02184550v1
Probing interaction of a trilysine peptide with DNA behind formation of guanine-lysine cross-links: insights from molecular dynamics. Chen-Hui Chan,Antonio Monari,Jean-Luc Ravanat,Elise Dumont Physical Chemistry Chemical Physics, 2019, 21 (42), pp.23418-23424. ⟨10.1039/C9CP04708E⟩ Article dans une revue hal-02311522v1
Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor Antonio Francés-Monerris,Philippe Gros,Mariachiara Pastore,Xavier Assfeld,Antonio Monari Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (86), pp.138:86. ⟨10.1007/s00214-019-2471-9⟩ Article dans une revue hal-03445134v1
Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents Basak Koca,Esin Hamuryudan,Saron Catak,Ali Erdogmus,Antonio Monariet al. Journal of Physical Chemistry C, 2019, 123 (40), pp.24417--24425. ⟨10.1021/acs.jpcc.9b07053⟩ Article dans une revue hal-03603444v1
NHC-Based Iron Sensitizers for DSSCs Thibaut Duchanois,Li Liu,Mariachiara Pastore,Antonio Monari,Cristina Cebrianet al. Inorganics, 2018, 6 (2), pp.63. ⟨10.3390/inorganics6020063⟩ Article dans une revue hal-01825557v1
Photophysical Properties of Novel Two-Photon Absorbing Dyes: Assessing Their Possible Use for Singlet Oxygen Generation Ozlem Sengul,Marco Marazzi,Antonio Monari,Saron Catak Journal of Physical Chemistry C, 2018, 122 (28), pp.16315-16324. ⟨10.1021/acs.jpcc.8b04824⟩ Article dans une revue hal-02184577v1
Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA Hong Zhang,Hugo Gattuso,Elise Dumont,Wensheng Cai,Antonio Monariet al. Molecules, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩ Article dans une revue hal-02184614v1
Computational Chemistry . By Jeremy Harvey. Oxford University Press, 2018. Pp. 152. Price GBP 19.99 (paperback). ISBN 9780198755500 Antonio Monari Acta Crystallographica Section C : Structural Chemistry [2014-..], 2018, 74 (12), pp.1781-1782. ⟨10.1107/S2053229618015991⟩ Article dans une revue hal-02184556v1
Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy Javier Segarra-Martí,Elena Zvereva,Marco Marazzi,Johanna Brazard,Elise Dumontet al. Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩ Article dans une revue hal-01889513v1
Conical intersection properties unraveled by the position spread tensor Alekos Segalina,Antonio Francés-Monerris,Mariachiara Pastore,Thierry Leininger,Stefano Evangelistiet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), pp.163. ⟨10.1007/s00214-018-2377-y⟩ Article dans une revue hal-02395774v1
The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study Lucy Cusinato,Stefano Evangelisti,Thierry Leininger,Antonio Monari Advances in Condensed Matter Physics, 2018, 2018, pp.ID 9097045. ⟨10.1155/2018/9097045⟩ Article dans une revue hal-02184636v1
Novel quinoxalinone-based push–pull chromophores with highly sensitive emission and absorption properties towards small structural modifications T. Burganov,S. Katsyuba,S. Sharipova,A. Kalinin,A. Monariet al. Physical Chemistry Chemical Physics, 2018, 20 (33), pp.21515-21527. ⟨10.1039/C8CP03780A⟩ Article dans une revue hal-02184634v1
Absorption Spectroscopy and Photophysics of a Re I -dppz Probe for DNA-Mediated Charge Transport Maria Fumanal,Sergi Vela,Hugo Gattuso,Antonio Monari,Chantal Daniel Chemistry - A European Journal, 2018, 24 (54), pp.14425-14435. ⟨10.1002/chem.201801980⟩ Article dans une revue hal-02184563v1
Conformational changes of DNA induced by a trans -azobenzene derivative via non-covalent interactions Hong Zhang,Haohao Fu,Xueguang Shao,Christophe Chipot,Antonio Monariet al. Physical Chemistry Chemical Physics, 2018, 20 (35), pp.22645-22651. ⟨10.1039/C8CP03836H⟩ Article dans une revue hal-02184630v1
Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems Sebastian Mai,Hugo Gattuso,Antonio Monari,Leticia González Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00495⟩ Article dans une revue hal-02184620v1
Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules Marco Marazzi,Hugo Gattuso,Antonio Monari,Xavier Assfeld Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00086⟩ Article dans une revue hal-02184613v1
Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene Thomas Schnappinger,Marco Marazzi,Sebastian Mai,Antonio Monari,Leticia Gonzálezet al. Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4530-4540. ⟨10.1021/acs.jctc.8b00492⟩ Article dans une revue hal-02184572v1
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone Elena Zvereva,Javier Segarra-Martí,Marco Marazzi,Johanna Brazard,Artur Nenovet al. Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩ Article dans une revue hal-02184642v1
Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA Antonio Francés-Monerris,Hugo Gattuso,Daniel Roca-Sanjuán,Iñaki Tuñón,Marco Marazziet al. Chemical Science, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩ Article dans une revue hal-01981143v1
Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation Ilya Yakavets,Henri-Pierre Lassalle,Igor Yankovsky,Francesca Ingrosso,A. Monariet al. Journal of Photochemistry and Photobiology A: Chemistry, 2018, 367, pp.13-21. ⟨10.1016/j.jphotochem.2018.07.046⟩ Article dans une revue hal-01861135v1
Triplet photosensitization mechanism of thymine by an oxidized nucleobase: from a dimeric model to DNA environment Antonio Francés-Monerris,Cécilia Hognon,Miguel Miranda,Virginie Lhiaubet-Vallet,Antonio Monari Physical Chemistry Chemical Physics, 2018, 20 (40), pp.25666-25675. ⟨10.1039/C8CP04866E⟩ Article dans une revue hal-02184616v1
Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac / mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces Antonio Francés-Monerris,Kevin Magra,Mohamed Darari,Cristina Cebrian,Marc Beleyet al. Inorganic Chemistry, 2018, 57 (16), pp.10431 - 10441. ⟨10.1021/acs.inorgchem.8b01695⟩ Article dans une revue hal-01858716v1
Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity Emmanuelle Bignon,Chen-Hui Chan,Christophe Morell,Antonio Monari,Jean-Luc Ravanatet al. Chemistry - A European Journal, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩ Article dans une revue hal-01646327v1
Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates François Dehez,Hugo Gattuso,Emmanuelle Bignon,Christophe Morell,Elise Dumontet al. Nucleic Acids Research, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩ Article dans une revue hal-01518937v1
Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence Hugo Gattuso,Antonio Monari,Marco Marazzi RSC Advances, 2017, 7 (18), pp.10992-10999. ⟨10.1039/C6RA28616J⟩ Article dans une revue hal-02184857v1
Deciphering the photosensitization mechanisms of hypericin towards biological membranes Hugo Gattuso,Marco Marazzi,François Dehez,Antonio Monari Physical Chemistry Chemical Physics, 2017, 19 (34), pp.23187-23193. ⟨10.1039/C7CP03723F⟩ Article dans une revue hal-02184856v1
Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process Emmanuelle Bignon,Marco Marazzi,Vanessa Besancenot,Hugo Gattuso,Guillaume Drouotet al. Scientific Reports, 2017, 7, pp.8885. ⟨10.1038/s41598-017-09406-8⟩ Article dans une revue hal-01583391v1
Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations Hugo Gattuso,Cristina Garcia-Iriepa,Diego Sampedro,Antonio Monari,Marco Marazzi Journal of Chemical Theory and Computation, 2017, 13 (7), pp.3290-3296. ⟨10.1021/acs.jctc.7b00163⟩ Article dans une revue hal-02184836v1
Photophysics of the singlet oxygen sensor green chromophore: Self-production of $^1 O_2$ explained by molecular modeling Marco Marazzi,Vanessa Besancenot,Hugo Gattuso,Henri-Pierre Lassalle,Stéphanie Grandemangeet al. Journal of Physical Chemistry B, 2017, 121 (32), pp.7586-7592. ⟨10.1021/acs.jpcb.7b04383⟩ Article dans une revue hal-02184827v1
Probing halogen–halogen interactions in solution V. Ayzac,Matthieu Raynal,B. Isare,J. Idé,P. Brocorenset al. Physical Chemistry Chemical Physics, 2017, 19 (48), pp.32443-32450. ⟨10.1039/C7CP06996K⟩ Article dans une revue hal-01668774v1
Probing optical properties of thiophene derivatives for two-photon absorption Ozlem Sengul,Esma Birsen Boydas,Mariachiara Pastore,Walid Sharmouk,Philippe Groset al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (6), ⟨10.1007/s00214-017-2094-y⟩ Article dans une revue hal-01812854v1
Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory Mariachiara Pastore,Xavier Assfeld,Edoardo Mosconi,Antonio Monari,Thibaud Etienne The Journal of Chemical Physics, 2017, 147 (2), pp.024108. ⟨10.1063/1.4991561⟩ Article dans une revue hal-01649959v1
From Physical Mixtures to Co-Crystals: How the Coformers Can Modify Solubility and Biological Activity of Carbamazepine Alessandro Dalpiaz,Valeria Ferretti,Valerio Bertolasi,Barbara Pavan,Antonio Monariet al. Molecular Pharmaceutics, 2017, 15 (1), pp.268-278. ⟨10.1021/acs.molpharmaceut.7b00899⟩ Article dans une revue hal-02184802v1
Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects Sebastian Mai,Hugo Gattuso,Maria Fumanal,Aurora Muñoz-Losa,Antonio Monariet al. Physical Chemistry Chemical Physics, 2017, 19 (40), pp.27240-27250. ⟨10.1039/c7cp05126c⟩ Article dans une revue hal-02571369v1
Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing Thomas Schnappinger,Patrick Kölle,Marco Marazzi,Antonio Monari,Leticia Gonzálezet al. Physical Chemistry Chemical Physics, 2017, 19 (37), pp.25662-25670. ⟨10.1039/C7CP05061E⟩ Article dans une revue hal-02184853v1
Interfacial charge separation and photovoltaic efficiency in Fe(ii)–carbene sensitized solar cells Mariachiara Pastore,Thibaut Duchanois,Li Liu,Antonio Monari,Xavier Assfeldet al. Physical Chemistry Chemical Physics, 2016, 18 (40), pp.28069-28081. ⟨10.1039/C6CP05535D⟩ Article dans une revue hal-01812853v1
Fluorene-imidazole dyes excited states from first-principles calculations - Topological insights Thibaud Etienne,Hugo Gattuso,Catherine Michaux,Antonio Monari,Xavier Assfeldet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (4), ⟨10.1007/s00214-016-1866-0⟩ Article dans une revue hal-01913546v1
Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian Hugo Gattuso,Xavier Assfeld,Antonio Monari Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, pp.225-232. ⟨10.1007/s00214-015-1640-8⟩ Article dans une revue hal-02187406v1
Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation Hugo Gattuso,Elise Dumont,Marco Marazzi,Antonio Monari Physical Chemistry Chemical Physics, 2016, 18 (27), pp.18598 - 18606. ⟨10.1039/c6cp02592g⟩ Article dans une revue hal-01449676v1
Probing the reactivity of singlet oxygen with purines Elise Dumont,Raymond Grüber,Emmanuelle Bignon,Christophe Morell,Yohann Moreauet al. Nucleic Acids Research, 2016, 44 (1), pp.56-62. ⟨10.1093/nar/gkv1364⟩ Article dans une revue hal-01271590v1
Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures Hugo Gattuso,Angelo Spinello,Alessio Terenzi,Xavier Assfeld,Giampaolo Baroneet al. Journal of Physical Chemistry B, 2016, 120 (12), pp.3113-3121. ⟨10.1021/acs.jpcb.6b00634⟩ Article dans une revue hal-02185733v1
Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics Marco Marazzi,Sebastian Mai,Daniel Roca-Sanjuán,Mickaël Delcey,Roland Lindhet al. Journal of Physical Chemistry Letters, 2016, 7 (4), pp.622-626. ⟨10.1021/acs.jpclett.5b02792⟩ Article dans une revue hal-02186077v1
Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects Marco Marazzi,Hugo Gattuso,Antonio Monari Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (3), ⟨10.1007/s00214-016-1814-z⟩ Article dans une revue hal-02185737v1
Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes Haydar Taylan Turan,Yiğitcan Eken,Marco Marazzi,Mariachiara Pastore,Viktorya Aviyenteet al. Journal of Physical Chemistry C, 2016, 120 (32), pp.17916-17926. ⟨10.1021/acs.jpcc.6b05493⟩ Article dans une revue hal-02387009v1
From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents Hugo Gattuso,Vanessa Besancenot,Stéphanie Grandemange,Marco Marazzi,Antonio Monari Scientific Reports, 2016, 6, pp.28480. ⟨10.1038/srep28480⟩ Article dans une revue hal-01414606v1
A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes Li Liu,Thibaut Duchanois,Thibaud Etienne,Antonio Monari,Marc Beleyet al. Physical Chemistry Chemical Physics, 2016, 18 (18), pp.12550-12556. ⟨10.1039/C6CP01418F⟩ Article dans une revue hal-01812755v1
Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization Marco Marazzi,Meilani Wibowo,Hugo Gattuso,Elise Dumont,Daniel Roca-Sanjuanet al. Physical Chemistry Chemical Physics, 2016, 18 (11), pp.7829-7836. ⟨10.1039/C5CP07938A⟩ Article dans une revue hal-01287926v1
Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations Hugo Gattuso,Elise Dumont,Christophe Chipot,Antonio Monari,François Dehez Physical Chemistry Chemical Physics, 2016, 18 (48), pp.33180-33186. ⟨10.1039/C6CP06078A⟩ Article dans une revue hal-02186080v1
Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion Emmanuelle Bignon,Hugo Gattuso,Christophe Morell,François Dehez,Alexandros G. Georgakilaset al. Nucleic Acids Research, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩ Article dans une revue hal-01449647v1
Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity Hugo Gattuso,Elodie Durand,Emmanuelle Bignon,Christophe Morell,Alexandros G. Georgakilaset al. Journal of Physical Chemistry Letters, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩ Article dans une revue hal-01449702v1
Interaction of iron II complexes with B-DNA. Insights from molecular modeling, spectroscopy and cellular biology Hugo Gattuso,Thibaut Duchanois,Vanessa Besancenot,Claire Barbieux,Xavier Assfeldet al. Frontiers in Chemistry, 2015, 3 (67), ⟨10.3389/fchem.2015.00067⟩ Article dans une revue hal-01242500v1
Understanding DNA under oxidative stress and sensitization: the role of molecular modeling Elise Dumont,Antonio Monari Frontiers in Chemistry, 2015, 3, pp.43. ⟨10.3389/fchem.2015.00043⟩ Article dans une revue hal-01889534v1
DNA Photosensitization by an &quot;Insider&quot;: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside Emmanuelle Bignon,Hugo Gattuso,Christophe Morell,Elise Dumont,Antonio Monari Chemistry - A European Journal, 2015, 21 (32), pp.11509-11516. ⟨10.1002/chem.201501212⟩ Article dans une revue istex hal-01186698v1
Editorial: Radiation-induced and oxidative DNA damages Antonio Monari,Elise Dumont,Chryssostomos Chatgilialoglu Frontiers in Chemistry, 2015, 3, ⟨10.3389/fchem.2015.00054⟩ Article dans une revue hal-02187408v1
2,5-Dithienylpyrrole (DTP) as a donor component in DTP-pi-A organic sensitizers: photophysical and photovoltaic properties Walid Sharmoukh,Antonio Attanzio,Eva Busatto,Thibaud Etienne,Stefano Carliet al. RSC Advances, 2015, 5 (6), pp.4041-4050. ⟨10.1039/c4ra10342d⟩ Article dans une revue hal-01495200v1
2,5-Dithienylpyrrole (DTP) as a donor component in DTP–π–A organic sensitizers: photophysical and photovoltaic properties Walid Sharmoukh,Antonio Attanzio,Eva Busatto,Thibaud Etienne,Stefano Carliet al. RSC Advances, 2015, 5 (6), pp.4041 - 4050. ⟨10.1039/C4RA10342D⟩ Article dans une revue hal-01913513v1
Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug Élise Dumont,Antonio Monari Journal of Physical Chemistry B, 2015, 119 (2), pp.410-419. ⟨10.1021/jp5088515⟩ Article dans une revue hal-01114787v1
Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open Miquel Huix-Rotllant,Elise Dumont,Nicolas Ferré,Antonio Monari Journal of Photochemistry and Photobiology, 2015, 91 (2), pp.323-330. ⟨10.1111/php.12395⟩ Article dans une revue istex hal-01234430v1
An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties Thibaut Duchanois,Thibaud Etienne,Cristina Cebrian,Li Liu,Antonio Monariet al. European Journal of Inorganic Chemistry, 2015, 14, pp.2469-2477. ⟨10.1002/ejic.201500142⟩ Article dans une revue istex hal-01495210v1
The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation Vijay Gopal Chilkuri,Stefano Evangelisti,Thierry Leininger,Antonio Monari Advances in Condensed Matter Physics, 2015, pp.475890. ⟨10.1155/2015/475890⟩ Article dans une revue hal-01377156v1
Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level Elise Dumont,Meilani Wibowo,Daniel Roca-Sanjuán,Marco Garavelli,Xavier Assfeldet al. Journal of Physical Chemistry Letters, 2015, 6, pp.576-580. ⟨10.1021/jz502562d⟩ Article dans une revue hal-01114786v1
Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model Thibaud Etienne,Catherine Michaux,Antonio Monari,Xavier Assfeld,Eric Perpète Dyes and Pigments, 2014, 100, pp.24 - 31. ⟨10.1016/j.dyepig.2013.07.017⟩ Article dans une revue hal-01913561v1
QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA Thibaud Etienne,Hugo Gattuso,Antonio Monari,Xavier Assfeld Computational and Theoretical Chemistry, 2014, 1040-1041, pp.367 - 372. ⟨10.1016/j.comptc.2014.03.026⟩ Article dans une revue hal-01913552v1
Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory Thibaut Véry,David Ambrosek,Miho Otsuka,Christophe Gourlaouen,Xavier Assfeldet al. Chemistry - A European Journal, 2014, 20 (40), pp.12901-12909. ⟨10.1002/chem.201402963⟩ Article dans une revue istex hal-02187418v1
Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study Burcu Dedeoglu,Antonio Monari,Thibaud Etienne,Viktorya Aviyente,Alimet Sema Özen Journal of Physical Chemistry C, 2014, 118 (41), pp.23946 - 23953. ⟨10.1021/jp505025t⟩ Article dans une revue hal-01913527v1
All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation Thibaud Etienne,Laurent Chbibi,Catherine Michaux,Eric Perpète,Xavier Assfeldet al. Dyes and Pigments, 2014, 101, pp.203 - 211. ⟨10.1016/j.dyepig.2013.10.004⟩ Article dans une revue hal-01913525v1
Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory Raymond Grüber,Antonio Monari,Elise Dumont Journal of Physical Chemistry B, 2014, 118 (49), pp.11612-11619. ⟨10.1021/jp508330r⟩ Article dans une revue hal-01114788v1
New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge Thibaud Etienne,Xavier Assfeld,Antonio Monari Journal of Chemical Theory and Computation, 2014, 10 (9), pp.3906 - 3914. ⟨10.1021/ct500400s⟩ Article dans une revue hal-01913547v1
UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+ Agisilaos Chantzis,Thibaut Véry,Stéphane Despax,Jean-Thomas Issenhuth,Alex Boeglinet al. Journal of Molecular Modeling, 2014, 20 (3), ⟨10.1007/s00894-014-2082-2⟩ Article dans une revue hal-02187422v1
QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin Thibaud Etienne,Xavier Assfeld,Antonio Monari Computational and Theoretical Chemistry, 2014, 1040-1041, pp.360 - 366. ⟨10.1016/j.comptc.2014.01.009⟩ Article dans une revue hal-01913550v1
Novel Ru-based sunlight harvesters bearing dithienylpyrrolo (DTP)-bipyridine ligands: Synthesis, characterization and photovoltaic properties Sajida Noureen,Roberto Argazzi,Antonio Monari,Marc Beley,Xavier Assfeldet al. Dyes and Pigments, 2014, 101, pp.318-328. ⟨10.1016/j.dyepig.2013.10.013⟩ Article dans une revue hal-01494554v1
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model Elda Rossi,Stefano Evangelisti,Antonio Laganà,Antonio Monari,Sergio Rampinoet al. Journal of Computational Chemistry, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩ Article dans une revue istex hal-03974789v1
Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties Thibaut Duchanois,Thibaud Etienne,Marc Beley,Xavier Assfeld,Eric A. Perpeteet al. European Journal of Inorganic Chemistry, 2014, 23, pp.3747-3753. ⟨10.1002/ejic.201402356⟩ Article dans une revue istex hal-01494414v1
Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not “Float” Julian Garrec,Antonio Monari,Xavier Assfeld,Lluis M. Mir,Mounir Tarek Journal of Physical Chemistry Letters, 2014, 5 (10), pp.1653-1658. ⟨10.1021/jz500502q⟩ Article dans une revue hal-01153355v1
Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character Thibaud Etienne,Xavier Assfeld,Antonio Monari Journal of Chemical Theory and Computation, 2014, 10 (9), pp.3896 - 3905. ⟨10.1021/ct5003994⟩ Article dans une revue hal-01913570v1
Insight on the interaction of polychlorobiphenyl with nucleic acid–base Soraya Abtouche,Thibaut Véry,Antonio Monari,Meziane Brahimi,Xavier Assfeld Journal of Molecular Modeling, 2013, 19 (2), pp.581-588. ⟨10.1007/s00894-012-1580-3⟩ Article dans une revue istex hal-02189242v1
A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects Thibaud Etienne,Thibaut Véry,Eric Perpète,Antonio Monari,Xavier Assfeld Journal of Physical Chemistry B, 2013, 117 (17), pp.4973 - 4980. ⟨10.1021/jp4017882⟩ Article dans une revue hal-01913522v1
Towards an accurate treatment of σ∗←σ transitions: Moving onto Élise Dumont,Nicolas Ferré,Antonio Monari Chemical Physics Letters, 2013, 580, pp.14-20. ⟨10.1016/j.cplett.2013.06.044⟩ Article dans une revue istex hal-01115343v1
Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains Emmanuel Giner,Gian Luigi Bendazzoli,Stefano Evangelisti,Antonio Monari The Journal of Chemical Physics, 2013, 138 (7), pp.074315/1-074315/8. ⟨10.1063/1.4792197⟩ Article dans une revue hal-00874125v1
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes Agisilaos Chantzis,Thibaut Véry,Chantal Daniel,Antonio Monari,Xavier Assfeld Chemical Physics Letters, 2013, 578, pp.133-137. ⟨10.1016/j.cplett.2013.05.068⟩ Article dans une revue hal-02189217v1
Benzophenone and DNA: Evidences for a Double Insertion Mode and its Spectral Signature E. Dumont,A. Monari Journal of Physical Chemistry Letters, 2013, 4 (23), pp.4119-4124. ⟨10.1021/jz4021475⟩ Article dans une revue hal-00907412v1
Blue satellites on He lines due to He-He collisions Nicole F. Allard,Benjamin Deguilhem,Antonio Monari,Florent X. Gadéa,John F. Kielkopf Astronomy & Astrophysics - A&A, 2013, 559, pp.A70 (8 P.). ⟨10.1051/0004-6361/201321712⟩ Article dans une revue hal-00957449v1
A FCI benchmark on beryllium dimer: The lowest singlet and triplet states Wissam Helal,Stefano Evangelisti,Thierry Leininger,Antonio Monari Chemical Physics Letters, 2013, 568, pp.49-54. ⟨10.1016/j.cplett.2013.03.012⟩ Article dans une revue istex hal-00872678v1
Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex Agisilaos Chantzis,Thibaut Véry,Antonio Monari,Xavier Assfeld Journal of Chemical Theory and Computation, 2012, 8 (5), pp.1536-1541. ⟨10.1021/ct300129c⟩ Article dans une revue hal-02189251v1
On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu). Marco Verdicchio,Stefano Evangelisti,Thierry Leininger,Antonio Monari The Journal of Chemical Physics, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩ Article dans une revue hal-00872616v1
A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra Antonio Monari,Thibaut Véry,Jean-Louis Rivail,Xavier Assfeld Computational and Theoretical Chemistry, 2012, 990, pp.119-125. ⟨10.1016/j.comptc.2011.11.026⟩ Article dans une revue hal-02189804v1
New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties Fabien Lachaud,Christophe Jeandon,Antonio Monari,Xavier Assfeld,Marc Beleyet al. Dalton Transactions, 2012, 41 (41), pp.12865. ⟨10.1039/C2DT31656K⟩ Article dans une revue hal-02189256v1
Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes Sajida Noureen,Stefano Caramori,Antonio Monari,Xavier Assfeld,Roberto Argazziet al. Dalton Transactions, 2012, 41 (16), pp.4833. ⟨10.1039/C2DT12367C⟩ Article dans une revue hal-02189257v1
Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study. Fabien Lachaud,Christophe Jeandon,Marc Beley,Romain Ruppert,Philippe Groset al. Journal of Physical Chemistry A, 2012, 116 (44), pp.10736-10744. ⟨10.1021/jp307452d⟩ Article dans une revue hal-02309979v1
A priori modeling of chemical reactions on computational grid platforms: Workflows and data models S. Rampino,Antonio Monari,E. Rossi,Stefano Evangelisti,A. Lagana Chemical Physics, 2012, 39, pp.192-198. ⟨10.1016/j.chemphys.2011.04.028⟩ Article dans une revue istex hal-00874061v1
Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study. Fabien Lachaud,Christophe Jeandon,Marc Beley,Romain Ruppert,Philippe Groset al. Journal of Physical Chemistry A, 2012, 116 (44), pp.10736-10744. ⟨10.1021/jp307452d⟩ Article dans une revue hal-02189241v1
Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons Gian Luigi Bendazzoli,Stefano Evangelisti,Antonio Monari International Journal of Quantum Chemistry, 2012, 112 (3), pp.653-664. ⟨10.1002/qua.23036⟩ Article dans une revue istex hal-00873702v1
Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+ Thibaut Véry,Stéphane Despax,Pascal Hebraud,Antonio Monari,Xavier Assfeld Physical Chemistry Chemical Physics, 2012, 14 (36), pp.12496. ⟨10.1039/C2CP40935F⟩ Article dans une revue hal-02189248v1
Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations Antonio Monari,Jean-Louis Rivail,Xavier Assfeld Accounts of Chemical Research, 2012, 46 (2), pp.596-603. ⟨10.1021/ar300278j⟩ Article dans une revue hal-02189224v1
Comparative Study of Emission Spectra of He(3S)-He(2P) at 706 and 728 nm Due to the Triplet and Singlet Transitions Nicole F. Allard,A. Monari,Benjamin Deguilhem,Florent X. Gadéa Journal of Physics: Conference Series, 2012, 397 (1), pp.012035/1-012035/3. ⟨10.1088/1742-6596/397/1/012035⟩ Article dans une revue hal-00841839v1
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study Antonio Monari,Thibaut Véry,Jean-Louis Rivail,Xavier Assfeld Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (5), ⟨10.1007/s00214-012-1221-z⟩ Article dans une revue istex hal-02189249v1
Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells Antonio Monari,Xavier Assfeld,Marc Beley,Philippe Gros Journal of Physical Chemistry A, 2011, 115 (15), pp.3596-3603. ⟨10.1021/jp201058v⟩ Article dans une revue hal-02189805v1
Full-configuration-interaction study of the metal-insulator transition in a model system: Hn linear chains n=4, 6,..., 16 Gian Luigi Bendazzoli,Stefano Evangelisti,Antonio Monari International Journal of Quantum Chemistry, 2011, 111 (13), pp.3416-3423. ⟨10.1002/qua.23047⟩ Article dans une revue istex hal-00873685v1
Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work Carmen J. Calzado,Antonio Monari,Stefano Evangelisti Journal of Computational Chemistry, 2011, 32 (2), pp.315-324. ⟨10.1002/jcc.21623⟩ Article dans une revue istex hal-00873642v1
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. Karine Costuas,Olivier Cador,Frédéric Justaud,Sylvie Le Stang,Frédéric Paulet al. Inorganic Chemistry, 2011, 50 (24), pp.12601-22. ⟨10.1021/ic2016148⟩ Article dans une revue hal-00859922v1
Coupled-Cluster study of 'no-pair' bonding in the tetrahedral Cu4 cluster Marco Verdicchio,Stefano Evangelisti,Thierry Leininger,José Sánchez-Marín,Antonio Monari Chemical Physics Letters, 2011, 503 (4-6), pp.215-219. ⟨10.1016/j.cplett.2011.01.047⟩ Article dans une revue istex hal-00872605v1
Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems Antonio Monari,Daniel Maynau,Jean-Paul Malrieu The Journal of Chemical Physics, 2010, 133 (4), pp.044106/1-044106/11. ⟨10.1063/1.3458642⟩ Article dans une revue hal-00866251v1
Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state Stefano Evangelisti,Antonio Monari,Thierry Leininger,Gian L. Bendazzoli Chemical Physics Letters, 2010, 496 (4-6), pp.306-309. ⟨10.1016/j.cplett.2010.07.065⟩ Article dans une revue istex hal-00872598v1
High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K) Antonio Monari,Jose Pitarch-Ruiz,Gian Luigi Bendazzoli,Stefano Evangelisti,José Sánchez-Marín International Journal of Quantum Chemistry, 2010, 110 (4), pp.874-884. ⟨10.1002/qua.21987⟩ Article dans une revue istex hal-00873128v1
Kohn's localization in the insulating state: One-dimensional lattices, crystalline versus disordered Gian Luigi Bendazzoli,Stefano Evangelisti,Antonio Monari,Resta Raffaele The Journal of Chemical Physics, 2010, 133 (6), pp.064703/1-064703/7. ⟨10.1063/1.3467877⟩ Article dans une revue hal-00873602v1
Electron localizability and polarizability in tight-binding graphene nanostructures Stefano Evangelisti,Gian Luigi Bendazzoli,Antonio Monari Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.257-263. ⟨10.1007/s00214-009-0700-3⟩ Article dans une revue istex hal-00873597v1
Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations. Antonio Monari,Stefano Evangelisti,Thierry Leininger The Journal of Chemical Physics, 2010, 133 (12), pp.124301/1-124301/8. ⟨10.1063/1.3491027⟩ Article dans une revue hal-00872141v1
Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti Journal of Chemical Theory and Computation, 2009, 5 (5), pp.1266-1273. ⟨10.1021/ct9001027⟩ Article dans une revue hal-00873052v1
A numerical method for computing dispersion constants Gian Luigi Bendazzoli,Antonio Monari,Stefano Evangelisti Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, 123 (3-4), pp.265-272. ⟨10.1007/s00214-009-0520-5⟩ Article dans une revue istex hal-00873084v1
A theoretical study of linear beryllium chains: full configuration interaction. Valentina Vetere,Antonio Monari,Anthony Scemama,Gian Luigi Bendazzoli,Stefano Evangelisti The Journal of Chemical Physics, 2009, 130 (2), pp.024301. ⟨10.1063/1.3054709⟩ Article dans une revue hal-00875603v1
A theoretical study of BeN linear chains: Variational and perturbative approaches Mariachiara Pastore,Antonio Monari,Celestino Angeli,Gian Luigi Bendazzoli,Renzo Cimiragliaet al. The Journal of Chemical Physics, 2009, 131 (3), pp.034309. ⟨10.1063/1.3185351⟩ Article dans une revue hal-02387040v1
Electronic bistability in linear beryllium chains. Wissam Helal,Antonio Monari,Stefano Evangelisti,Thierry Leininger Journal of Physical Chemistry A, 2009, 113 (17), pp.5240-5245. ⟨10.1021/jp900663p⟩ Article dans une revue hal-00872041v1
Mixed Valence Character of Anionic Linear Beryllium Chains: A CAS-SCF and MR-CI Study † Mariachiara Pastore,Antonio Monari,Stefano Evangelisti,Thierry Leininger Journal of Physical Chemistry A, 2009, 113 (52), pp.14706-14710. ⟨10.1021/jp904799z⟩ Article dans une revue hal-02395189v1
On the calculation of high-spin states in the full configuration-interaction formalism Gian Luigi Bendazzoli,Benjamin Deguilhem,Stefano Evangelisti,Florent X. Gadéa,Thierry Leiningeret al. Chemical Physics, 2008, 348 (1-3), pp.83-88. ⟨10.1016/j.chemphys.2008.02.024⟩ Article dans une revue istex hal-00951100v1
End states and singlet-triplet degeneracy in linear atomic chains Antonio Monari,Valentina Vetere,Gian Luigi Bendazzoli,Stefano Evangelisti,Beate Paulus Chemical Physics Letters, 2008, 465 (1-3), pp.102-105. ⟨10.1016/j.cplett.2008.09.059⟩ Article dans une revue istex hal-00952061v1
The metal-insulator transition in dimerized Hückel chains Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti The Journal of Chemical Physics, 2008, 129 (13), pp.134104. ⟨10.1063/1.2987702⟩ Article dans une revue hal-00957530v1
Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8) Valentina Vetere,Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti,Beate Paulus The Journal of Chemical Physics, 2008, 128, pp.024701. ⟨10.1063/1.2822286⟩ Article dans une revue hal-00951678v1
CI calculations of long-range C6 dispersion coefficients for BH–BH Gian Luigi Bendazzoli,Antonio Monari,Giuseppe Figari,Marina Rui,Camilla Costaet al. Chemical Physics Letters, 2008, 450 (4-6), pp.396-399. ⟨10.1016/j.cplett.2007.11.015⟩ Article dans une revue istex hal-02189812v1
Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster Antonio Monari,Jose Pitarch-Ruiz,Gian Luigi Bendazzoli,Stefano Evangelisti,Jose Sanchez-Martin Journal of Chemical Theory and Computation, 2008, 4 (3), pp.404-413. ⟨10.1021/ct7003319⟩ Article dans une revue hal-00951667v1
Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states Nadia Ben Amor,Daniel Maynau,Jean-Paul Malrieu,Antonio Monari The Journal of Chemical Physics, 2008, 129, pp.064112. ⟨10.1063/1.2938371⟩ Article dans une revue hal-00951057v1
The problem of interoperability: A common data format for quantum chemistry codes Celestino Angeli,Gian Luigi Bendazzoli,Stefano Borini,A. Emerson,Stefano Evangelistiet al. International Journal of Quantum Chemistry, 2007, 107 (11), pp.2082-2091. ⟨10.1002/qua.21387⟩ Article dans une revue istex hal-00967305v1
The effect of the basis-set superposition error on the calculation of dispersion interactions: A test study on the neon dimer Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti,Celestino Angeli,Nadia Ben Amoret al. Journal of Chemical Theory and Computation, 2007, 3 (2), pp.477-485. ⟨10.1021/ct6003005⟩ Article dans une revue hal-00967899v1
FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library Stefano Borini,Antonio Monari,E. Rossi,A. Tajti,Celestino Angeliet al. Journal of Chemical Information and Modeling, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩ Article dans une revue istex hal-00975402v1
FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library S. Borini,Antonio Monari,E. Rossi,A. Tajti,C. Angeliet al. Journal of Chemical Information and Modeling, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩ Article dans une revue istex hal-02189815v1
C6 dispersion coefficients from reduced dipole pseudospectra Antonio Monari,Giuseppe Figari,Marina Rui,Camilla Costa,Valerio Magnasco Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2007, 118 (1), pp.107-112. ⟨10.1007/s00214-007-0252-3⟩ Article dans une revue istex hal-02189814v1
Frozen-core full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state BeH2 and the C6 dispersion coefficients of its homodimer Gian Luigi Bendazzoli,Antonio Monari,Giuseppe Figari,Marina Rui,Camilla Costaet al. Chemical Physics Letters, 2005, 414 (1-3), pp.51-54. ⟨10.1016/j.cplett.2005.08.014⟩ Article dans une revue istex hal-02189816v1
A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH Gian Luigi Bendazzoli,Antonio Monari Chemical Physics, 2004, 306 (1-3), pp.153-161. ⟨10.1016/j.chemphys.2004.07.023⟩ Article dans une revue istex hal-02189817v1
An enlarged basis Full-Cl calculation of C7 dispersion coefficients for the LiH–LiH homodimer Gian Luigi Bendazzoli,Antonio Monari,Valerio Magnasco,Giuseppe Figari,Marina Rui Chemical Physics Letters, 2003, 382 (3-4), pp.393-398. ⟨10.1016/j.cplett.2003.10.082⟩ Article dans une revue istex hal-02189819v1

Communication dans un congrès (15)

A new generation of G-quadruplex binding compounds: from their synthesis to the characterization of their anticancer effects Aurane Froux,Alessio Terenzi,Antonio Monari,Stéphanie Grandemange,Giampaolo Barone G4ME Perugia 2024, University of Perugia, Jun 2024, Pérouse, Italy Communication dans un congrès hal-04839034v1
A new generation of G-quadruplex binding compounds: from their synthesis to the characterization of their anticancer effects. Aurane Froux,Alessio Terenzi,Antonio Monari,Giampaolo Barone,Stéphanie Grandemange 7ème colloque ONCOTRANS, Nov 2024, Dijon, France Communication dans un congrès hal-04839041v1
Therapeutic interest of an iron-based complex to improve treatments against pancreatic and triple negative breast cancers Camille Neybecker,Raphaël Rouget,Vanessa Besancenot,Émilie Brunner,Guillaume Harléet al. Oncotrans 2024, Dr Céline Mirjolet and Pr Emeric Limagne, Nov 2024, Dijon, France Communication dans un congrès hal-04963882v1
Therapeutic interest of an iron-based complex to improve treatments against pancreatic and triple negative breast cancers. Camille Neybecker,Raphaël Rouget,Vanessa Besancenot,Émilie Brunner,Guillaume Harléet al. The 2024 Annual Congress of the European Association for Cancer Research, Jun 2024, Rotterdam, Netherlands Communication dans un congrès hal-04963834v1
A new generation of G-quadruplex binding compounds: from their synthesis to the characterization of their anticancer effects Aurane Froux,Antonio Monari,Alessio Terenzi,Giampaolo Barone,Stéphanie Grandemange Annual Congress of the European Association for Cancer Research, EACR 2024, Jun 2024, Rotterdam, Netherlands. ⟨10.1002/1878-0261.13683⟩ Communication dans un congrès hal-04839057v1
New Schiff base metal complexes for G-quadruplex binding: from synthesis to anticancer applications Aurane Froux,Alessio Terenzi,Antonio Monari,Giampaolo Barone,Stéphanie Grandemange Quadruplexes made in France, Nov 2024, Palaiseau, France Communication dans un congrès hal-04839047v1
Beyond PDT: from molecular switches to photothermal agents Andreea Pasc,Antonio Monari 4ème Journée Française sur la Thérapie Photodynamique, Nov 2023, Paris, France Communication dans un congrès hal-04475029v1
Phosphonium Ylides vs Iminophosphoranes: The Role of the Coordinating Ylidic Atom in cis-[Phosphine-Ylide Rh(CO)2] Complexes Ingrid Popovici,Cécile Barthes,Thibault Tannoux,Carine Duhayon,Nicolas Casarettoet al. European Workshop on Phosphorus Chemistry EWPC17, Mar 2023, San Sebastian, Spain Communication dans un congrès hal-04547541v1
Perturbation de la fluidité membranaire par la réponse photoinduite d’analogues biomimétiques de la cyclocurcumine Jeremy Pecourneau,Raul Losantos,Antonio Monari,Stéphane Parant,Yann Bernhardet al. 1ère Journée Scientifique SCF-GFP Grand-Est, Jul 2022, Besancon, France Communication dans un congrès hal-04474365v1
Cyclocurcumin analogues triggering photoassisted therapies Jeremy Pecourneau,Raul Losantos,Antonio Monari,Stéphane Parant,Yann Bernhardet al. 28ème IUPAC Symposium on Photochemistry - PhotoIUPAC, Jul 2022, Amsterdam (NETHERLANDS), Netherlands Communication dans un congrès hal-04474320v1
Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin Jeremy Pecourneau,Raul Losantos,Antonio Monari,Axel Gansmuller,Stéphane Parantet al. SECO 58, Sep 2021, Bussang (Vosges), France Communication dans un congrès hal-04474343v1
Formation of inclusion complexes between temoporfin and β-cyclodextrins Ilya Yakavets,Henri-Pierre Lassalle,Igor Yankovsky,Antonio Monari,Francesca Ingrossoet al. Journées 2019 de la Société Française de Photobiologie : "Photobiologie sous le Soleil", Nov 2019, Paris, France Communication dans un congrès hal-02415859v1
Ultrafast excited state dynamics of NHC-Fe(II) complexes designed for light harvesting Stefan Haacke,Li Liu,Edoardo Domenichini,Xavier Assfeld,Philippe Groset al. Advances in Ultrafast Condensed Phase Physics, Apr 2018, Strasbourg, France. pp.28 Communication dans un congrès hal-01898263v1
Modelling the structure and triplet-triplet energy transfer of the 6-4 photoproduct Emmanuelle Bignon,Hugo Gattuso,Christophe Morell,Antonio Monari,Elise Dumont Joint Congress of the French and Italian Photochemists and Photobiologists 2016, Sep 2016, Bari, Italy Communication dans un congrès hal-01488339v1
Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library Anthony Scemama,Antonio Monari,Celestino Angeli,Stefano Borini,Stefano Evangelistiet al. 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⟩ Communication dans un congrès istex hal-00957993v1

Poster de conférence (2)

Theoretical insight into different repair rates of cyclobutane pyrimidine dimers Chen-Hui Chan,Francois Dehez,Jean-Luc Ravanat,Thierry Douki,Antonio Monariet al. Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France Poster de conférence hal-02124572v1
Insights into DNA lesions formation and structural outcome by simulation tools Elise Dumont,Chen-Hui Chan,Emmanuelle Bignon,François Dehez,Antonio Monari Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France Poster de conférence hal-02114267v1

Ouvrages (1)

Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability Antonio Monari,Anthony Scemama,Stefano Evangelisti,Elda Rossi Laganà, Antonio. ICTP, 24, pp.103-124, 2008, Lecture notes, 929500342X Ouvrages hal-01539074v1

Chapitre d'ouvrage (9)

Molecular Dynamics and QM/MM to Understand Genome Organization and Reproduction in Emerging RNA Viruses Emmanuelle Bignon,Antonio Monari Manuel Yáñez; Russell J. Boyd. Comprehensive Computational Chemistry, 3, Elsevier, pp.895-909, 2024, ⟨10.1016/B978-0-12-821978-2.00101-X⟩ Chapitre d'ouvrage hal-04746809v1
A moveable feast. Molecular modeling and simulation unraveling cross-talks between RNA structure and its biological role Aurane Froux,Emmanuelle Bignon,Guillaume Harlé,Stéphanie Grandemange,Antonio Monari RNA Structure and Function, 14, Springer International Publishing, pp.279-294, 2023, RNA Technologies, ⟨10.1007/978-3-031-36390-0_13⟩ Chapitre d'ouvrage hal-04316714v1
CHAPTER 6. Influence of DNA Structure on Lesion Formation and Repair: Role of Modelling and Simulations Natacha Gillet,Emmanuelle Bignon,Elise Dumont,Antonio Monari 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⟩ Chapitre d'ouvrage hal-03786795v1
DNA Photodamage and Repair: Computational Photobiology in Action Antonio Francés-Monerris,Natacha Gillet,Elise Dumont,Antonio Monari 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⟩ Chapitre d'ouvrage hal-03424121v1
Quantum chemistry of the excited state: recent trends in methods developments and applications Miriam Navarrete-Miguel,Javier Segarra-Martí,Antonio Francés-Monerris,Angelo Giussani,Pooria Farahaniet al. Angelo Albini; Stefano Protti. Photochemistry: 46, Royal Society of Chemistry Publishing, pp.28-77, 2018, 978-1-78801-336-9. ⟨10.1039/9781788013598-00028⟩ Chapitre d'ouvrage hal-02184567v1
The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems Jean-Louis Rivail,Antonio Monari,Xavier Assfeld Quantum Modeling of Complex Molecular Systems, Springer International Publishing, pp.343-365, 2015 Chapitre d'ouvrage hal-02187414v1
Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems Antonio Monari,Xavier Assfeld Application of Computational Techniques in Pharmacy and Medicine, Springer Netherlands, pp.1-20, 2014 Chapitre d'ouvrage hal-02187425v1
Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid Antonio Monari,Anthony Scemama,Michel Caffarel 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⟩ Chapitre d'ouvrage istex hal-00875641v1
Finite-Size Effects in Graphene Nanostructures Antonio Monari,Stefano Evangelisti 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⟩ Chapitre d'ouvrage hal-00874067v1

Brevet (1)

Utilisation d'un composé organométallique en tant que qu'agent de déméthylation de l'ADN Stéphanie Grandemange,Antonio Monari,Philippe Gros,Pierre-François Cartron France, N° de brevet: FR3088200. BioSiS. 2020 Brevet hal-02987504v1

Rapport (1)

Rapport de conjoncture 2019 : CID 51 Modélisation mathématique, informatique et physique pour les sciences du vivant Franck Picard,Myriam Ferro,Alice Cleynen,Marie Doumic,Xavier Ducheminet al. Comité national de la recherche scientifique. 2020 Rapport hal-04360199v1

HDR (1)

Theoretical Photophysics and Photochemistry in Complex Biological Environments: From the Induction of DNA Damages to the Rationalization of Their Biological Effects Antonio Monari Chemical Sciences. Université de Lorraine, 2018 HDR tel-02196994v1