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Antonio Monari

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Synthesis of Original Cyclic Dinucleotide Analogues Using the Sulfo-click Reaction

Romain Amador , Jean-Jacques Vasseur , Gabriel Birkuš , Emmanuelle Bignon , Antonio Monari
Organic Letters, 2024, 26 (4), pp.819-823. ⟨10.1021/acs.orglett.3c03908⟩
Journal articles hal-04426596v1

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⟩
Journal articles hal-04476962v1

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⟩
Journal articles hal-04258968v1

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 Pasc
Physical Chemistry Chemical Physics, 2023, 25 (30), pp.20567-20574. ⟨10.1039/d3cp02955g⟩
Journal articles hal-04184227v1

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 Ducani
Journal of Physical Chemistry Letters, 2023, 14 (20), pp.4704-4710. ⟨10.1021/acs.jpclett.3c00765⟩
Journal articles hal-04258965v1
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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 Casaretto
Inorganic Chemistry, 2023, 62 (5), pp.2376-2388. ⟨10.1021/acs.inorgchem.2c04151⟩
Journal articles hal-03962127v1

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 Grandemange
Journal of Physical Chemistry B, 2023, 127 (28), pp.6287-6295. ⟨10.1021/acs.jpcb.3c02910⟩
Journal articles hal-04258941v1

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 Grandemange
ChemBioChem, 2023, 24 (6), pp.e202200624. ⟨10.1002/cbic.202200624⟩
Journal articles hal-03925526v1

Design and synthesis of a new bifunctional chelating agent: Application for Al 18F/177Lu complexation

Wagner Laurène , Losantos Raúl , Selmeczi Katalin , Frochot Céline , Karcher Gilles
Journal of Inorganic Biochemistry, 2023, 246, pp.112267. ⟨10.1016/j.jinorgbio.2023.112267⟩
Journal articles hal-04235780v1

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⟩
Journal articles hal-04476961v1

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⟩
Journal articles hal-04150197v1

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 Lemaoui
Journal of Biomolecular Structure and Dynamics, 2022, 40 (2), pp.886-902. ⟨10.1080/07391102.2020.1819878⟩
Journal articles 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 Gros
ChemPhysChem, 2022, 23 (7), ⟨10.1002/cphc.202100659⟩
Journal articles hal-03871100v1

Perturbation of Lipid Bilayers by Biomimetic Photoswitches Based on Cyclocurcumin

Anastasiia Delova , Raúl Losantos , Jérémy Pecourneau , Yann Bernhard , Maxime Mourer
Journal of Chemical Information and Modeling, 2022, 63 (1), pp.299-307. ⟨10.1021/acs.jcim.2c01152⟩
Journal articles hal-04012609v1
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Structural and morphological changes of breast cancer cells induced by iron (II) complexes

Janske Nel , David Siniscalco , Cécilia Hognon , Mathilde Bouché , Nadège Touche
Nanoscale, 2022, 14 (7), pp.2735-2749. ⟨10.1039/D1NR08301E⟩
Journal articles hal-03563765v1

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⟩
Journal articles hal-03925667v1
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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 Teulon
Nucleic Acids Research, 2022, 50 (13), pp.7680-7696. ⟨10.1093/nar/gkac563⟩
Journal articles hal-03420989v1

G‐quadruplex recognition by DARPIns through epitope/paratope analogy

Tom Miclot , Emmanuelle Bignon , Alessio Terenzi , Stéphanie Grandemange , Giampaolo Barone
Chemistry - A European Journal, 2022, 28 (57), pp.e202201824. ⟨10.1002/chem.202201824⟩
Journal articles hal-03925664v1

Biomimetic Photo-Switches Softening Model Lipid Membranes

Jérémy Pecourneau , Raúl Losantos , Anastasiia Delova , Yann Bernhard , Stéphane Parant
Langmuir, 2022, 38 (50), pp.15642-15655. ⟨10.1021/acs.langmuir.2c02425⟩
Journal articles hal-03960773v1

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 Dumont
Journal of Chemical Information and Modeling, 2022, 62 (12), pp.3096-3106. ⟨10.1021/acs.jcim.2c00315⟩
Journal articles hal-04157319v1
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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 Grandemange
Molecules, 2022, 27 (10), pp.3256. ⟨10.3390/molecules27103256⟩
Journal articles hal-03925687v1

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 Miclot
Physical Chemistry Chemical Physics, 2021, 23 (40), pp.22957-22971. ⟨10.1039/D1CP02967C⟩
Journal articles 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 Marazzi
Journal of Physical Chemistry Letters, 2021, 12 (42), pp.10277--10283. ⟨10.1021/acs.jpclett.1c03071⟩
Journal articles hal-03786805v1
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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⟩
Journal articles hal-03420789v1

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 Sharipova
Surfaces and Interfaces, 2021, ⟨10.1016/j.dyepig.2020.108797⟩
Journal articles 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 Grandemange
Chemistry - A European Journal, 2021, 27 (34), pp.8865-8874. ⟨10.1002/chem.202100993⟩
Journal articles hal-03503711v1

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⟩
Journal articles hal-03753201v1

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 Grandemange
Biomolecules, 2021, 11 (9), pp.1329. ⟨10.3390/biom11091329⟩
Journal articles hal-03503702v1

Make It Clean, Make It Safe: A Review on Virus Elimination via Adsorption

Lotfi Sellaoui , Michael Badawi , Antonio Monari , Tetiana Tatarchuk , Sonia Jemli
Chemical Engineering Journal, 2021, 412, pp.128682. ⟨10.1016/j.cej.2021.128682⟩
Journal articles hal-03603466v1

Trans-cis Photoisomerization of Biomimetic Cyclocurcumin Analogous Rationalized by Molecular Modelling

Raúl Losantos , Jeremy Pecourneau , Stéphane Parant , Andreea Pasc , Maxime Mourer
Physical Chemistry Chemical Physics, 2021, ⟨10.1039/d1cp01224j⟩
Journal articles hal-03242357v1

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⟩
Journal articles hal-03753390v1

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⟩
Journal articles 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. Miranda
Organic & Biomolecular Chemistry, 2021, 19 (8), pp.1752--1759. ⟨10.1039/D0OB02244F⟩
Journal articles hal-03786801v1
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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 Monari
Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩
Journal articles hal-03326585v1
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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 Cebrian , Antonio Monari , Stefan Haacke
European Journal of Inorganic Chemistry, 2021, ⟨10.1002/ejic.202100818⟩
Journal articles hal-03464828v1

Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin

Jeremy Pecourneau , Raul Losantos , Antonio Monari , Stéphane Parant , Andreea Pasc
Journal of Organic Chemistry, 2021, ⟨10.1021/acs.joc.1c00598⟩
Journal articles hal-03242377v1

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⟩
Journal articles hal-03603727v1

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⟩
Journal articles hal-03786798v1

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 Miclot
Journal of Physical Chemistry Letters, 2020, 11 (21), pp.9272-9281. ⟨10.1021/acs.jpclett.0c02203⟩
Journal articles 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⟩
Journal articles hal-03603472v1

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⟩
Journal articles hal-03065911v1

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⟩
Journal articles hal-02530483v1

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⟩
Journal articles hal-02912965v1
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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⟩
Journal articles hal-02915892v1
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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 Gillet
Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩
Journal articles hal-03157488v1
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Iron’s Wake

Valentin Diez-Cabanes , Giacomo Prampolini , Antonio Francés-Monerris , Antonio Monari , Mariachiara Pastore
Molecules, 2020, 25 (13), pp.3084. ⟨10.3390/molecules25133084⟩
Journal articles hal-03426522v1
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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⟩
Journal articles hal-02476342v1

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 Grandemange
Journal of Physical Chemistry Letters, 2020, 11 (14), pp.5661-5667. ⟨10.1021/acs.jpclett.0c01097⟩
Journal articles hal-02912974v1
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Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands

Kevin Magra , Mohamed Darari , Edoardo Domenichini , Antonio Francés-Monerris , Cristina Cebrian
Journal of Physical Chemistry C, 2020, 124 (34), pp.18379-18389. ⟨10.1021/acs.jpcc.0c03638⟩
Journal articles hal-02918450v1

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 Sharipova
Journal of Physical Chemistry A, 2020, 124 (19), pp.3865-3875. ⟨10.1021/acs.jpca.0c01838⟩
Journal articles hal-02912973v1

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⟩
Journal articles hal-03786800v1
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Towards Iron(II) Complexes with Octahedral Geometry

Mohamed Darari , Antonio Francés-Monerris , Bogdan Marekha , Abdelatif Doudouh , Emmanuel Wenger
Molecules, 2020, 25 (24), pp.5991. ⟨10.3390/molecules25245991⟩
Journal articles hal-03081500v1

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 Monari
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (3), ⟨10.1007/s00214-020-2555-6⟩
Journal articles hal-02510660v1

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 Iriepa
Journal of Proteome Research, 2020, 19 (11), pp.4291-4315. ⟨10.1021/acs.jproteome.0c00779⟩
Journal articles 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 Ingrosso
Physical Chemistry Chemical Physics, 2020, 22 (29), pp.16956-16964. ⟨10.1039/D0CP02055a⟩
Journal articles hal-02912976v1
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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⟩
Journal articles hal-03445128v1

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⟩
Journal articles hal-02311522v1
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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⟩
Journal articles hal-03445134v1

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⟩
Journal articles hal-02184550v1

Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents

Basak Koca , Esin Hamuryudan , Saron Catak , Ali Erdogmus , Antonio Monari
Journal of Physical Chemistry C, 2019, 123 (40), pp.24417--24425. ⟨10.1021/acs.jpcc.9b07053⟩
Journal articles hal-03603444v1
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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 Monari
Bioorganic and Medicinal Chemistry, 2019, 27 (18), pp.4101-4109. ⟨10.1016/j.bmc.2019.07.039⟩
Journal articles hal-02195019v1

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 Marazzi
Physical Chemistry Chemical Physics, 2019, ⟨10.1039/C9CP03147B⟩
Journal articles hal-02189820v1

Induced Night-Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

Marco Marazzi , Hugo Gattuso , Angelo Giussani , Zhang Hong , Miriam Navarrete-Miguel
Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02911⟩
Journal articles hal-02334747v1

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⟩
Journal articles 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 Chipot
Antioxidants , 2019, 8 (472), ⟨10.3390/antiox8100472⟩
Journal articles hal-02311525v1
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The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities

Aili Sarre , Meike Stelter , Filipe Rollo , Salvatore Debonis , Anna Seck
DNA Repair, 2019, 78, pp.45-59. ⟨10.1016/j.dnarep.2019.03.014⟩
Journal articles hal-02092591v1
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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⟩
Journal articles 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 Sharipova
Dyes and Pigments, 2019, 170, pp.107580. ⟨10.1016/j.dyepig.2019.107580⟩
Journal articles hal-02184501v1

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⟩
Journal articles hal-02227499v1
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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 Magra
Dalton Transactions, 2019, 48 (29), pp.10915-10926. ⟨10.1039/c9dt01731c⟩
Journal articles 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⟩
Journal articles hal-02184538v1
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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 Dehez
Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02978⟩
Journal articles hal-02352618v1

Triggering Tautomerization of Curcumin by Confinement into Liposomes

Maxime Girardon , Stéphane Parant , Antonio Monari , Francois Dehez , Christophe Chipot
ChemPhotoChem, 2019, 3 (10), pp.1034-1041. ⟨10.1002/cptc.201900159⟩
Journal articles hal-02185045v1
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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 Beley
Inorganic Chemistry, 2019, 58 (8), pp.5069-5081. ⟨10.1021/acs.inorgchem.9b00138⟩
Journal articles hal-02099506v1

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⟩
Journal articles hal-02263158v1

2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra

Timur Burganov , Antonio Monari , Sergey Katsyuba , Vakhid Mamedov , Nataliya Zhukova
Journal of Physical Chemistry B, 2019, 123 (26), pp.5514-5523. ⟨10.1021/acs.jpcb.9b00974⟩
Journal articles hal-02184522v1
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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⟩
Journal articles hal-03445152v1

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⟩
Journal articles hal-02316118v1

Theoretical study of the excited state properties of luminescent phospholes

Timur Burganov , Sergey Katsyuba , Almaz Zagidullin , Elena Oshchepkova , Vasily Miluykov
Dyes and Pigments, 2019, 164, pp.363-371. ⟨10.1016/j.dyepig.2019.01.040⟩
Journal articles hal-02184528v1
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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 Beley
Inorganic Chemistry, 2018, 57 (16), pp.10431 - 10441. ⟨10.1021/acs.inorgchem.8b01695⟩
Journal articles hal-01858716v1
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Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation

Ilya Yakavets , Henri-Pierre Lassalle , Igor Yankovsky , Francesca Ingrosso , A. Monari
Journal of Photochemistry and Photobiology A: Chemistry, 2018, 367, pp.13-21. ⟨10.1016/j.jphotochem.2018.07.046⟩
Journal articles 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⟩
Journal articles hal-02184616v1

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 Marazzi
Chemical Science, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩
Journal articles hal-01981143v1

Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene

Thomas Schnappinger , Marco Marazzi , Sebastian Mai , Antonio Monari , Leticia González
Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4530-4540. ⟨10.1021/acs.jctc.8b00492⟩
Journal articles hal-02184572v1

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. Monari
Physical Chemistry Chemical Physics, 2018, 20 (33), pp.21515-21527. ⟨10.1039/C8CP03780A⟩
Journal articles hal-02184634v1

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⟩
Journal articles hal-02184636v1

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⟩
Journal articles 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 Monari
Physical Chemistry Chemical Physics, 2018, 20 (35), pp.22645-22651. ⟨10.1039/C8CP03836H⟩
Journal articles 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⟩
Journal articles hal-02184620v1

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 Dumont
Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩
Journal articles hal-01889513v1
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Conical intersection properties unraveled by the position spread tensor

Alekos Segalina , Antonio Francés-Monerris , Mariachiara Pastore , Thierry Leininger , Stefano Evangelisti
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), pp.163. ⟨10.1007/s00214-018-2377-y⟩
Journal articles hal-02395774v1

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⟩
Journal articles hal-02184613v1

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone

Elena Zvereva , Javier Segarra-Martí , Marco Marazzi , Johanna Brazard , Artur Nenov
Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩
Journal articles hal-02184642v1

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA

Hong Zhang , Hugo Gattuso , Elise Dumont , Wensheng Cai , Antonio Monari
Molecules, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩
Journal articles hal-02184614v1
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NHC-Based Iron Sensitizers for DSSCs

Thibaut Duchanois , Li Liu , Mariachiara Pastore , Antonio Monari , Cristina Cebrian
Inorganics, 2018, 6 (2), pp.63. ⟨10.3390/inorganics6020063⟩
Journal articles 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⟩
Journal articles hal-02184577v1

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⟩
Journal articles hal-02184556v1

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 Monari
Physical Chemistry Chemical Physics, 2017, 19 (40), pp.27240-27250. ⟨10.1039/c7cp05126c⟩
Journal articles 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 González
Physical Chemistry Chemical Physics, 2017, 19 (37), pp.25662-25670. ⟨10.1039/C7CP05061E⟩
Journal articles hal-02184853v1

Probing optical properties of thiophene derivatives for two-photon absorption

Ozlem Sengul , Esma Birsen Boydas , Mariachiara Pastore , Walid Sharmouk , Philippe Gros
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (6), ⟨10.1007/s00214-017-2094-y⟩
Journal articles hal-01812854v1

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⟩
Journal articles hal-02184836v1

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

Emmanuelle Bignon , Marco Marazzi , Vanessa Besancenot , Hugo Gattuso , Guillaume Drouot
Scientific Reports, 2017, 7, pp. Article Number: 8885 ⟨10.1038/s41598-017-09406-8⟩
Journal articles hal-01583391v1
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Probing halogen–halogen interactions in solution

V. Ayzac , Matthieu Raynal , B. Isare , J. Idé , P. Brocorens
Physical Chemistry Chemical Physics, 2017, 19 (48), pp.32443-32450. ⟨10.1039/C7CP06996K⟩
Journal articles hal-01668774v1

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 Grandemange
Journal of Physical Chemistry B, 2017, 121 (32), pp.7586-7592. ⟨10.1021/acs.jpcb.7b04383⟩
Journal articles hal-02184827v1

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

François Dehez , Hugo Gattuso , Emmanuelle Bignon , Christophe Morell , Elise Dumont
Nucleic Acids Research, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩
Journal articles hal-01518937v1

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 Monari
Molecular Pharmaceutics, 2017, 15 (1), pp.268-278. ⟨10.1021/acs.molpharmaceut.7b00899⟩
Journal articles hal-02184802v1

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
Journal of Chemical Physics, 2017, 147 (2), pp.024108. ⟨10.1063/1.4991561⟩
Journal articles hal-01649959v1

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⟩
Journal articles hal-02184856v1

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

Emmanuelle Bignon , Chen-Hui Chan , Christophe Morell , Antonio Monari , Jean-Luc Ravanat
Chemistry - A European Journal, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩
Journal articles hal-01646327v1

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⟩
Journal articles hal-02184857v1

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. Georgakilas
Journal of Physical Chemistry Letters, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩
Journal articles hal-01449702v1

Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures

Hugo Gattuso , Angelo Spinello , Alessio Terenzi , Xavier Assfeld , Giampaolo Barone
Journal of Physical Chemistry B, 2016, 120 (12), pp.3113-3121. ⟨10.1021/acs.jpcb.6b00634⟩
Journal articles hal-02185733v1

Probing the reactivity of singlet oxygen with purines

Elise Dumont , Raymond Grüber , Emmanuelle Bignon , Christophe Morell , Yohann Moreau
Nucleic Acids Research, 2016, 44 (1), pp.56-62. ⟨10.1093/nar/gkv1364⟩
Journal articles hal-01271590v1

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

Marco Marazzi , Sebastian Mai , Daniel Roca-Sanjuán , Mickaël Delcey , Roland Lindh
Journal of Physical Chemistry Letters, 2016, 7 (4), pp.622-626. ⟨10.1021/acs.jpclett.5b02792⟩
Journal articles 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⟩
Journal articles hal-02185737v1
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A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes

Li Liu , Thibaut Duchanois , Thibaud Etienne , Antonio Monari , Marc Beley
Physical Chemistry Chemical Physics, 2016, 18 (18), pp.12550-12556. ⟨10.1039/C6CP01418F⟩
Journal articles hal-01812755v1

Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes

Haydar Taylan Turan , Yiğitcan Eken , Marco Marazzi , Mariachiara Pastore , Viktorya Aviyente
Journal of Physical Chemistry C, 2016, 120 (32), pp.17916-17926. ⟨10.1021/acs.jpcc.6b05493⟩
Journal articles hal-02387009v1

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization

Marco Marazzi , Meilani Wibowo , Hugo Gattuso , Elise Dumont , Daniel Roca-Sanjuan
Physical Chemistry Chemical Physics, 2016, 18 (11), pp.7829-7836. ⟨10.1039/C5CP07938A⟩
Journal articles hal-01287926v1

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⟩
Journal articles 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⟩
Journal articles hal-01449676v1
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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. Georgakilas
Nucleic Acids Research, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩
Journal articles hal-01449647v1

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⟩
Journal articles hal-02186080v1

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⟩
Journal articles hal-01414606v1
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Interfacial charge separation and photovoltaic efficiency in Fe(ii)–carbene sensitized solar cells

Mariachiara Pastore , Thibaut Duchanois , Li Liu , Antonio Monari , Xavier Assfeld
Physical Chemistry Chemical Physics, 2016, 18 (40), pp.28069-28081. ⟨10.1039/C6CP05535D⟩
Journal articles hal-01812853v1

Fluorene-imidazole dyes excited states from first-principles calculations - Topological insights

Thibaud Etienne , Hugo Gattuso , Catherine Michaux , Antonio Monari , Xavier Assfeld
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (4), ⟨10.1007/s00214-016-1866-0⟩
Journal articles hal-01913546v1

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level

Elise Dumont , Meilani Wibowo , Daniel Roca-Sanjuán , Marco Garavelli , Xavier Assfeld
Journal of Physical Chemistry Letters, 2015, 6, pp.576-580. ⟨10.1021/jz502562d⟩
Journal articles hal-01114786v1

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 Carli
RSC Advances, 2015, 5 (6), pp.4041 - 4050. ⟨10.1039/C4RA10342D⟩
Journal articles hal-01913513v1

Editorial: Radiation-induced and oxidative DNA damages

Antonio Monari , Elise Dumont , Chryssostomos Chatgilialoglu
Frontiers in Chemistry, 2015, 3, ⟨10.3389/fchem.2015.00054⟩
Journal articles 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 Carli
RSC Advances, 2015, 5 (6), pp.4041-4050. ⟨10.1039/c4ra10342d⟩
Journal articles hal-01495200v1

An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties

Thibaut Duchanois , Thibaud Etienne , Cristina Cebrian , Li Liu , Antonio Monari
European Journal of Inorganic Chemistry, 2015, 14, pp.2469-2477. ⟨10.1002/ejic.201500142⟩
Journal articles hal-01495210v1

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⟩
Journal articles hal-01114787v1

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⟩
Journal articles hal-01377156v1

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⟩
Journal articles hal-01234430v1

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⟩
Journal articles hal-01889534v1
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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 Assfeld
Frontiers in Chemistry, 2015, 3 (67), ⟨10.3389/fchem.2015.00067⟩
Journal articles hal-01242500v1

DNA Photosensitization by an "Insider": 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⟩
Journal articles hal-01186698v1

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⟩
Journal articles hal-01913570v1

Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties

Thibaut Duchanois , Thibaud Etienne , Marc Beley , Xavier Assfeld , Eric A. Perpete
European Journal of Inorganic Chemistry, 2014, 23, pp.3747-3753. ⟨10.1002/ejic.201402356⟩
Journal articles hal-01494414v1

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⟩
Journal articles hal-01913547v1

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Elda Rossi , Stefano Evangelisti , Antonio Lagana , Antonio Monari , Sergio Rampino
Journal of Computational Chemistry, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩
Journal articles hal-00983650v1

Novel Ru-based sunlight harvesters bearing dithienylpyrrolo (DTP)-bipyridine ligands: Synthesis, characterization and photovoltaic properties

Sajida Noureen , Roberto Argazzi , Antonio Monari , Marc Beley , Xavier Assfeld
Dyes and Pigments, 2014, 101, pp.318-328. ⟨10.1016/j.dyepig.2013.10.013⟩
Journal articles hal-01494554v1

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⟩
Journal articles hal-01913550v1

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 Boeglin
Journal of Molecular Modeling, 2014, 20 (3), ⟨10.1007/s00894-014-2082-2⟩
Journal articles hal-02187422v1

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 Assfeld
Chemistry - A European Journal, 2014, 20 (40), pp.12901-12909. ⟨10.1002/chem.201402963⟩
Journal articles hal-02187418v1

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

Thibaud Etienne , Laurent Chbibi , Catherine Michaux , Eric Perpète , Xavier Assfeld
Dyes and Pigments, 2014, 101, pp.203 - 211. ⟨10.1016/j.dyepig.2013.10.004⟩
Journal articles hal-01913525v1

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⟩
Journal articles hal-01913527v1

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⟩
Journal articles hal-01114788v1

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 Rampino
Journal of Computational Chemistry, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩
Journal articles hal-03974789v1

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⟩
Journal articles hal-01153355v1

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⟩
Journal articles hal-01913552v1

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⟩
Journal articles hal-01913561v1

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⟩
Journal articles hal-00907412v1

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⟩
Journal articles hal-02189217v1

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
Journal of Chemical Physics, 2013, 138 (7), pp.074315/1-074315/8. ⟨10.1063/1.4792197⟩
Journal articles hal-00874125v1

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⟩
Journal articles hal-01913522v1

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⟩
Journal articles hal-02189242v1

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⟩
Journal articles hal-01115343v1
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Blue satellites on He lines due to He-He collisions

Nicole F. Allard , Benjamin Deguilhem , Antonio Monari , Florent X. Gadéa , John F. Kielkopf
Astronomy and Astrophysics - A&A, 2013, 559, pp.A70 (8 P.). ⟨10.1051/0004-6361/201321712⟩
Journal articles 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⟩
Journal articles hal-00872678v1

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⟩
Journal articles hal-02189249v1

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⟩
Journal articles hal-00841839v1

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⟩
Journal articles 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⟩
Journal articles hal-02189248v1

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 Argazzi
Dalton Transactions, 2012, 41 (16), pp.4833. ⟨10.1039/C2DT12367C⟩
Journal articles hal-02189257v1

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⟩
Journal articles 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 Beley
Dalton Transactions, 2012, 41 (41), pp.12865. ⟨10.1039/C2DT31656K⟩
Journal articles hal-02189256v1

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 Gros
Journal of Physical Chemistry A, 2012, 116 (44), pp.10736-10744. ⟨10.1021/jp307452d⟩
Journal articles hal-02309979v1

On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).

Marco Verdicchio , Stefano Evangelisti , Thierry Leininger , Antonio Monari
Journal of Chemical Physics, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩
Journal articles hal-00872616v1

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 Beley
Dalton Transactions, 2012, 41 (41), pp.12865. ⟨10.1039/C2DT31656K⟩
Journal articles hal-02309982v1

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⟩
Journal articles hal-02189251v1

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⟩
Journal articles 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 Gros
Journal of Physical Chemistry A, 2012, 116 (44), pp.10736-10744. ⟨10.1021/jp307452d⟩
Journal articles hal-02189241v1

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⟩
Journal articles hal-02189224v1

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⟩
Journal articles hal-00872605v1

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⟩
Journal articles hal-00873642v1

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⟩
Journal articles hal-00873685v1

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 Paul
Inorganic Chemistry, 2011, 50 (24), pp.12601-22. ⟨10.1021/ic2016148⟩
Journal articles hal-00859922v1

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⟩
Journal articles hal-02189805v1

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⟩
Journal articles hal-00873128v1

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⟩
Journal articles hal-00873597v1

Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations.

Antonio Monari , Stefano Evangelisti , Thierry Leininger
Journal of Chemical Physics, 2010, 133 (12), pp.124301/1-124301/8. ⟨10.1063/1.3491027⟩
Journal articles hal-00872141v1

Kohn's localization in the insulating state: One-dimensional lattices, crystalline versus disordered

Gian Luigi Bendazzoli , Stefano Evangelisti , Antonio Monari , Resta Raffaele
Journal of Chemical Physics, 2010, 133 (6), pp.064703/1-064703/7. ⟨10.1063/1.3467877⟩
Journal articles hal-00873602v1

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⟩
Journal articles hal-00872598v1

Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems

Antonio Monari , Daniel Maynau , Jean-Paul Malrieu
Journal of Chemical Physics, 2010, 133 (4), pp.044106/1-044106/11. ⟨10.1063/1.3458642⟩
Journal articles hal-00866251v1

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⟩
Journal articles hal-02395189v1

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⟩
Journal articles hal-00873084v1
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A theoretical study of linear beryllium chains: full configuration interaction.

Valentina Vetere , Antonio Monari , Anthony Scemama , Gian Luigi Bendazzoli , Stefano Evangelisti
Journal of Chemical Physics, 2009, 130 (2), pp.024301. ⟨10.1063/1.3054709⟩
Journal articles hal-00875603v1

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⟩
Journal articles hal-00873052v1

A theoretical study of BeN linear chains: Variational and perturbative approaches

Mariachiara Pastore , Antonio Monari , Celestino Angeli , Gian Luigi Bendazzoli , Renzo Cimiraglia
Journal of Chemical Physics, 2009, 131 (3), pp.034309. ⟨10.1063/1.3185351⟩
Journal articles 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⟩
Journal articles hal-00872041v1

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⟩
Journal articles 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
Journal of Chemical Physics, 2008, 129, pp.064112. ⟨10.1063/1.2938371⟩
Journal articles hal-00951057v1

CI calculations of long-range C6 dispersion coefficients for BH–BH

Gian Luigi Bendazzoli , Antonio Monari , Giuseppe Figari , Marina Rui , Camilla Costa
Chemical Physics Letters, 2008, 450 (4-6), pp.396-399. ⟨10.1016/j.cplett.2007.11.015⟩
Journal articles hal-02189812v1

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⟩
Journal articles hal-00952061v1

The metal-insulator transition in dimerized Hückel chains

Antonio Monari , Gian Luigi Bendazzoli , Stefano Evangelisti
Journal of Chemical Physics, 2008, 129 (13), pp.134104. ⟨10.1063/1.2987702⟩
Journal articles 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
Journal of Chemical Physics, 2008, 128, pp.024701. ⟨10.1063/1.2822286⟩
Journal articles hal-00951678v1

On the calculation of high-spin states in the full configuration-interaction formalism

Gian Luigi Bendazzoli , Benjamin Deguilhem , Stefano Evangelisti , Florent X. Gadéa , Thierry Leininger
Chemical Physics, 2008, 348 (1-3), pp.83-88. ⟨10.1016/j.chemphys.2008.02.024⟩
Journal articles hal-00951100v1

FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library

Stefano Borini , Antonio Monari , E. Rossi , A. Tajti , Celestino Angeli
Journal of Chemical Information and Modeling, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩
Journal articles hal-00975402v1

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⟩
Journal articles hal-02189814v1

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

S. Borini , Antonio Monari , E. Rossi , A. Tajti , C. Angeli
Journal of Chemical Information and Modeling, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩
Journal articles hal-02189815v1

The problem of interoperability: A common data format for quantum chemistry codes

Celestino Angeli , Gian Luigi Bendazzoli , Stefano Borini , A. Emerson , Stefano Evangelisti
International Journal of Quantum Chemistry, 2007, 107 (11), pp.2082-2091. ⟨10.1002/qua.21387⟩
Journal articles 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 Amor
Journal of Chemical Theory and Computation, 2007, 3 (2), pp.477-485. ⟨10.1021/ct6003005⟩
Journal articles hal-00967899v1

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 Costa
Chemical Physics Letters, 2005, 414 (1-3), pp.51-54. ⟨10.1016/j.cplett.2005.08.014⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-02189819v1

Beyond PDT: from molecular switches to photothermal agents

Andreea Pasc , Antonio Monari
4ème Journée Française sur la Thérapie Photodynamique, Nov 2023, Paris, France
Conference papers hal-04475029v1

Cyclocurcumin analogues triggering photoassisted therapies

Jeremy Pecourneau , Raul Losantos , Antonio Monari , Stéphane Parant , Yann Bernhard
28ème IUPAC Symposium on Photochemistry - PhotoIUPAC, Jul 2022, Amsterdam (NETHERLANDS), Netherlands
Conference papers hal-04474320v1

Perturbation de la fluidité membranaire par la réponse photoinduite d’analogues biomimétiques de la cyclocurcumine

Jeremy Pecourneau , Raul Losantos , Antonio Monari , Stéphane Parant , Yann Bernhard
1ère Journée Scientifique SCF-GFP Grand-Est, Jul 2022, Besancon, France
Conference papers hal-04474365v1

Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin

Jeremy Pecourneau , Raul Losantos , Antonio Monari , Axel Gansmuller , Stéphane Parant
SECO 58, Sep 2021, Bussang (Vosges), France
Conference papers hal-04474343v1

Formation of inclusion complexes between temoporfin and β-cyclodextrins

Ilya Yakavets , Henri-Pierre Lassalle , Igor Yankovsky , Antonio Monari , Francesca Ingrosso
Journées 2019 de la Société Française de Photobiologie : "Photobiologie sous le Soleil", Nov 2019, Paris, France
Conference papers hal-02415859v1

Ultrafast excited state dynamics of NHC-Fe(II) complexes designed for light harvesting

Stefan Haacke , Li Liu , Edoardo Domenichini , Xavier Assfeld , Philippe Gros
Advances in Ultrafast Condensed Phase Physics, Apr 2018, Strasbourg, France. pp.28
Conference papers 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
Conference papers hal-01488339v1
Image document

Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library

Anthony Scemama , Antonio Monari , Celestino Angeli , Stefano Borini , Stefano Evangelisti
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⟩
Conference papers hal-00957993v1
Image document

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
Conference poster hal-02114267v1

Theoretical insight into different repair rates of cyclobutane pyrimidine dimers

Chen-Hui Chan , Francois Dehez , Jean-Luc Ravanat , Thierry Douki , Antonio Monari
Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France
Conference poster hal-02124572v1

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⟩
Book sections 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⟩
Book sections hal-03786795v1
Image document

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⟩
Book sections 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 Farahani
Angelo Albini; Stefano Protti. Photochemistry: 46, Royal Society of Chemistry Publishing, pp.28-77, 2018, 978-1-78801-336-9. ⟨10.1039/9781788013598-00028⟩
Book sections 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
Book sections 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
Book sections hal-02187425v1
Image document

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⟩
Book sections 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⟩
Book sections hal-00874067v1