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Molecular Bases and Specificity behind the Activation of the Immune System OAS/RNAse L Pathway by Viral RNA
Emma Jung-Rodriguez
,
Florent Barbault
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Emmanuelle Bignon
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Antonio Monari
Journal articles
hal-04746925v1
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Metal centers and aromatic moieties in Schiff base complexes: impact on G-quadruplex stabilization and oncogene downregulation
Aurane Froux
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Luisa d'Anna
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Aurianne Rainot
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Camille Neybecker
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Angelo Spinello
Journal articles
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Counterion Effects in [Ru(bpy)3](X)2-Photocatalyzed Energy Transfer Reactions
Juliette Zanzi
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Zachary Pastorel
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Carine Duhayon
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Elise Lognon
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Christophe Coudret
Journal articles
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Photoluminescent ruthenium( ii ) bipyridyl complexes containing phosphonium ylide ligands
Oussama Fayafrou
,
Elise Lognon
,
Carine Duhayon
,
Jean-Baptiste Sortais
,
Antonio Monari
Journal articles
hal-04765484v1
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Synthesis of Original Cyclic Dinucleotide Analogues Using the Sulfo-click Reaction
Romain Amador
,
Jean-Jacques Vasseur
,
Gabriel Birkuš
,
Emmanuelle Bignon
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Antonio Monari
Journal articles
hal-04426596v1
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In silico design of a solution-gated graphene transistor sensor for the efficient detection of guanine quadruplexes
Aurianne Rainot
,
Luisa D’anna
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Alessio Terenzi
,
Raphael Rouget
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Stéphanie Grandemange
Journal articles
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Interaction of the Immune System TIM‐3 Protein with a Model Cellular Membrane Containing Phosphatidyl‐Serine Lipids
Anastasiia Delova
,
Andreea Pasc
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Antonio Monari
Journal articles
hal-04472210v1
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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
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Rana Mhanna
Journal articles
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Understanding the interactions of Guanine‐Quadruplexes with peptides as novel strategies for diagnosis or tuning biological functions
Tom Miclot
,
Aurane Froux
,
Luisa d’Anna
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Emmanuelle Bignon
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Stéphanie Grandemange
Journal articles
hal-03925526v1
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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
Journal articles
hal-04150197v1
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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
Journal articles
hal-04184227v1
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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
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Cosimo Ducani
Journal articles
hal-04258965v1
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Electronic Effects in Phosphino‐Iminophosphorane Pd II Complexes upon Varying the N Substituent
Ingrid Popovici
,
Elise Lognon
,
Nicolas Casaretto
,
Antonio Monari
,
Audrey Auffrant
Journal articles
hal-04772171v1
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Design and synthesis of a new bifunctional chelating agent: Application for Al 18F/177Lu complexation
Laurène Wagner
,
Raúl Losantos
,
Katalin Selmeczi
,
Céline Frochot
,
Gilles Karcher
Journal articles
hal-04235780v1
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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
Journal articles
hal-04476961v1
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Photophysical Properties of Boron‐Based Chromophores as Effective Moieties in TADF Devices: A Computational Study**
Pelin Ulukan
,
Antonio Monari
,
Saron Catak
Journal articles
hal-04476962v1
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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 articles
hal-04258941v1
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Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus
Emmanuelle Bignon
,
Elise Dumont
,
Antonio Monari
Journal articles
hal-04487441v1
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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
Journal articles
hal-03962127v1
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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 Barone
Journal articles
hal-04487444v1
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How SARS-CoV-2 alters the regulation of gene expression in infected cells
Emmanuelle Bignon
,
Stéphanie Grandemange
,
Elise Dumont
,
Antonio Monari
Journal articles
hal-04258968v1
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Perturbation of Lipid Bilayers by Biomimetic Photoswitches Based on Cyclocurcumin
Anastasiia Delova
,
Raúl Losantos
,
Jérémy Pecourneau
,
Yann Bernhard
,
Maxime Mourer
Journal articles
hal-04012609v1
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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 articles
hal-04487448v1
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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 articles
hal-04157330v1
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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 articles
hal-04487447v1
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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
Journal articles
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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
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Elise Dumont
Journal articles
hal-04157319v1
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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
Journal articles
hal-04487450v1
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Biomimetic Photo-Switches Softening Model Lipid Membranes
Jérémy Pecourneau
,
Raúl Losantos
,
Anastasiia Delova
,
Yann Bernhard
,
Stéphane Parant
Journal articles
hal-03960773v1
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G‐quadruplex recognition by DARPIns through epitope/paratope analogy
Tom Miclot
,
Emmanuelle Bignon
,
Alessio Terenzi
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Stéphanie Grandemange
,
Giampaolo Barone
Journal articles
hal-03925664v1
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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 articles
hal-04487454v1
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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
Journal articles
hal-03925687v1
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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
Journal articles
hal-04487446v1
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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
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Antonio Monari
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
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Jean-Marie Teulon
Journal articles
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Structural and morphological changes of breast cancer cells induced by iron (II) complexes
Janske Nel
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David Siniscalco
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Cécilia Hognon
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Mathilde Bouché
,
Nadège Touche
Journal articles
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A posteriori localization of many‐body excited states through simultaneous diagonalization
Ambre Blanc
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Antonio Monari
,
Jean Christophe Tremblay
Journal articles
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Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand
Cécilia Hognon
,
Antonio Monari
Journal articles
hal-03753201v1
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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
Journal articles
hal-04905812v1
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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
Journal articles
hal-03503702v1
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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
Journal articles
hal-03786798v1
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Triplet Stabilization for Enhanced Drug Photorelease from Sunscreen-Based Photocages
Mauricio Lineros-Rosa
,
M. Consuelo Cuquerella
,
Antonio Francés-Monerris
,
Antonio Monari
,
Miguel A. Miranda
Journal articles
hal-03786801v1
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rigins of the Photoinitiation Capacity of Aromatic Thiols as Photoinitiatiors: A Computational Study
Volkan Fındık
,
Basak Koca Fındık
,
Viktorya Aviyente
,
Antonio Monari
Journal articles
hal-03753390v1
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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
Journal articles
hal-03514973v1
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Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways
Abderrahmane Semmeq
,
Michael Badawi
,
Marie‐antoinette Dziurla
,
Said Ouaskit
,
Antonio Monari
Journal articles
hal-03603727v1
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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
Journal articles
hal-03753387v1
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|
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 articles
hal-03786805v1
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Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin
Jeremy Pecourneau
,
Raul Losantos
,
Antonio Monari
,
Stéphane Parant
,
Andreea Pasc
Journal articles
hal-03242377v1
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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
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
Journal articles
hal-03464828v1
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Trans-cis Photoisomerization of Biomimetic Cyclocurcumin Analogous Rationalized by Molecular Modelling
Raúl Losantos
,
Jeremy Pecourneau
,
Stéphane Parant
,
Andreea Pasc
,
Maxime Mourer
Journal articles
hal-03242357v1
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Make It Clean, Make It Safe: A Review on Virus Elimination via Adsorption
Lotfi Sellaoui
,
Michael Badawi
,
Antonio Monari
,
Tetiana Tatarchuk
,
Sonia Jemli
Journal articles
hal-03603466v1
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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
Journal articles
hal-03503711v1
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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
Journal articles
hal-03753199v1
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Competition between the Photothermal Effect and Emission in Potential Phototherapy Agents
Valentin Diez-Cabanes
,
Antonio Monari
,
Mariachiara Pastore
Journal articles
hal-03420789v1
|
|
Iron’s Wake
Valentin Diez-Cabanes
,
Giacomo Prampolini
,
Antonio Francés-Monerris
,
Antonio Monari
,
Mariachiara Pastore
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
Journal articles
hal-02476342v1
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Towards Iron(II) Complexes with Octahedral Geometry
Mohamed Darari
,
Antonio Francés-Monerris
,
Bogdan Marekha
,
Abdelatif Doudouh
,
Emmanuel Wenger
Journal articles
hal-03081500v1
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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
Journal articles
hal-03786800v1
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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
Journal articles
hal-02510660v1
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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 articles
hal-02912973v1
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DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets
Abderrahmane Semmeq
,
Michael Badawi
,
Abdellatif Hasnaoui
,
Said Ouaskit
,
Antonio Monari
Journal articles
hal-03603472v1
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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 articles
hal-04157339v1
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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 articles
hal-03503722v1
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Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin
Busenur Aslanoglu
,
Ilya Yakavets
,
Vladimir Zorin
,
Henri-Pierre Lassalle
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Francesca Ingrosso
Journal articles
hal-02912976v1
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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 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 articles
hal-02918450v1
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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 articles
hal-03157488v1
|
|
Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates
Antonio Francés-Monerris
,
Mauricio Lineros-Rosa
,
Miguel Angel Miranda
,
Virginie Lhiaubet-Vallet
,
Antonio Monari
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 articles
hal-02912965v1
|
|
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
Journal articles
hal-03065911v1
|
|
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
Journal articles
hal-02915892v1
|
|
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
Journal articles
hal-02269375v1
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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
Journal articles
hal-02092591v1
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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
Journal articles
hal-02311525v1
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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
Journal articles
hal-02145893v1
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|
Cooperative effects of cytosine methylation on DNA structure and dynamics
Cécilia Hognon
,
Vanessa Besancenot
,
Arnaud Gruez
,
Stéphanie Grandemange
,
Antonio Monari
Journal articles
hal-02227499v1
|
|
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
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
Journal articles
hal-02184501v1
|
|
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
Journal articles
hal-02099506v1
|
|
Triggering Tautomerization of Curcumin by Confinement into Liposomes
Maxime Girardon
,
Stéphane Parant
,
Antonio Monari
,
Francois Dehez
,
Christophe Chipot
Journal articles
hal-02185045v1
|
|
Theoretical study of the excited state properties of luminescent phospholes
Timur Burganov
,
Sergey Katsyuba
,
Almaz Zagidullin
,
Elena Oshchepkova
,
Vasily Miluykov
Journal articles
hal-02184528v1
|
|
Ionization and fragmentation of uracil upon microhydration
Abderrahmane Semmeq
,
Said Ouaskit
,
Antonio Monari
,
Michaël Badawi
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 articles
hal-03603444v1
|
|
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
Journal articles
hal-02311522v1
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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
Journal articles
hal-02195019v1
|
|
Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor
Antonio Francés-Monerris
,
Philippe Gros
,
Mariachiara Pastore
,
Xavier Assfeld
,
Antonio Monari
Journal articles
hal-03445134v1
|
|
Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
Antonio Francés‐monerris
,
Philippe Gros
,
Xavier Assfeld
,
Antonio Monari
,
Mariachiara Pastore
Journal articles
hal-03445128v1
|
|
Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment
Antonio Francés-Monerris
,
Iñaki Tuñón
,
Antonio Monari
Journal articles
hal-02316118v1
|
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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 articles
hal-03445152v1
|
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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 articles
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
Journal articles
hal-02263158v1
|
|
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 articles
hal-02352618v1
|
|
Induced Night-Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin
Marco Marazzi
,
Hugo Gattuso
,
Angelo Giussani
,
Zhang Hong
,
Miriam Navarrete-Miguel
Journal articles
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 Marazzi
Journal articles
hal-02189820v1
|
|
The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
Lucy Cusinato
,
Stefano Evangelisti
,
Thierry Leininger
,
Antonio Monari
Journal articles
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. Monari
Journal articles
hal-02184634v1
|
|
Conformational changes of DNA induced by a trans -azobenzene derivative via non-covalent interactions
Hong Zhang
,
Haohao Fu
,
Xueguang Shao
,
Christophe Chipot
,
Antonio Monari
Journal articles
hal-02184630v1
|
|
Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems
Sebastian Mai
,
Hugo Gattuso
,
Antonio Monari
,
Leticia González
Journal articles
hal-02184620v1
|
|
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
Journal articles
hal-02184563v1
|
|
Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules
Marco Marazzi
,
Hugo Gattuso
,
Antonio Monari
,
Xavier Assfeld
Journal articles
hal-02184613v1
|
|
Computational Chemistry . By Jeremy Harvey. Oxford University Press, 2018. Pp. 152. Price GBP 19.99 (paperback). ISBN 9780198755500
Antonio Monari
Journal articles
hal-02184556v1
|
|
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 articles
hal-02184577v1
|
|
Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang
,
Hugo Gattuso
,
Elise Dumont
,
Wensheng Cai
,
Antonio Monari
Journal articles
hal-02184614v1
|
|
NHC-Based Iron Sensitizers for DSSCs
Thibaut Duchanois
,
Li Liu
,
Mariachiara Pastore
,
Antonio Monari
,
Cristina Cebrian
Journal articles
hal-01825557v1
|
|
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
Journal articles
hal-01981143v1
|
|
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
Journal articles
hal-02184616v1
|
|
Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation
Ilya Yakavets
,
Henri-Pierre Lassalle
,
Igor Yankovsky
,
Francesca Ingrosso
,
A. Monari
Journal articles
hal-01861135v1
|
|
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
Journal articles
hal-01858716v1
|
|
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
Journal articles
hal-02184642v1
|
|
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 articles
hal-01889513v1
|
|
Conical intersection properties unraveled by the position spread tensor
Alekos Segalina
,
Antonio Francés-Monerris
,
Mariachiara Pastore
,
Thierry Leininger
,
Stefano Evangelisti
Journal articles
hal-02395774v1
|
|
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 articles
hal-02184572v1
|
|
Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process
Emmanuelle Bignon
,
Marco Marazzi
,
Vanessa Besancenot
,
Hugo Gattuso
,
Guillaume Drouot
Journal articles
hal-01583391v1
|
|
Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations
Hugo Gattuso
,
Cristina Garcia-Iriepa
,
Diego Sampedro
,
Antonio Monari
,
Marco Marazzi
Journal articles
hal-02184836v1
|
|
Probing halogen–halogen interactions in solution
V. Ayzac
,
Matthieu Raynal
,
B. Isare
,
J. Idé
,
P. Brocorens
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 articles
hal-02184827v1
|
|
Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence
Hugo Gattuso
,
Antonio Monari
,
Marco Marazzi
Journal articles
hal-02184857v1
|
|
Deciphering the photosensitization mechanisms of hypericin towards biological membranes
Hugo Gattuso
,
Marco Marazzi
,
François Dehez
,
Antonio Monari
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
Journal articles
hal-01646327v1
|
|
Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates
François Dehez
,
Hugo Gattuso
,
Emmanuelle Bignon
,
Christophe Morell
,
Elise Dumont
Journal articles
hal-01518937v1
|
|
Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing
Thomas Schnappinger
,
Patrick Kölle
,
Marco Marazzi
,
Antonio Monari
,
Leticia González
Journal articles
hal-02184853v1
|
|
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
Journal articles
hal-02571369v1
|
|
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
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 articles
hal-01649959v1
|
|
Probing optical properties of thiophene derivatives for two-photon absorption
Ozlem Sengul
,
Esma Birsen Boydas
,
Mariachiara Pastore
,
Walid Sharmouk
,
Philippe Gros
Journal articles
hal-01812854v1
|
|
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 articles
hal-02185733v1
|
|
Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
Marco Marazzi
,
Sebastian Mai
,
Daniel Roca-Sanjuán
,
Mickaël Delcey
,
Roland Lindh
Journal articles
hal-02186077v1
|
|
A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes
Li Liu
,
Thibaut Duchanois
,
Thibaud Etienne
,
Antonio Monari
,
Marc Beley
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 articles
hal-02387009v1
|
|
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
Journal articles
hal-02185737v1
|
|
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
Journal articles
hal-01414606v1
|
|
Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization
Marco Marazzi
,
Meilani Wibowo
,
Hugo Gattuso
,
Elise Dumont
,
Daniel Roca-Sanjuan
Journal articles
hal-01287926v1
|
|
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
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
Journal articles
hal-02186080v1
|
|
Fluorene-imidazole dyes excited states from first-principles calculations - Topological insights
Thibaud Etienne
,
Hugo Gattuso
,
Catherine Michaux
,
Antonio Monari
,
Xavier Assfeld
Journal articles
hal-01913546v1
|
|
Interfacial charge separation and photovoltaic efficiency in Fe(ii)–carbene sensitized solar cells
Mariachiara Pastore
,
Thibaut Duchanois
,
Li Liu
,
Antonio Monari
,
Xavier Assfeld
Journal articles
hal-01812853v1
|
|
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
Journal articles
hal-01449676v1
|
|
Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian
Hugo Gattuso
,
Xavier Assfeld
,
Antonio Monari
Journal articles
hal-02187406v1
|
|
Probing the reactivity of singlet oxygen with purines
Elise Dumont
,
Raymond Grüber
,
Emmanuelle Bignon
,
Christophe Morell
,
Yohann Moreau
Journal articles
hal-01271590v1
|
|
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 articles
hal-01449702v1
|
|
Editorial: Radiation-induced and oxidative DNA damages
Antonio Monari
,
Elise Dumont
,
Chryssostomos Chatgilialoglu
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
Journal articles
hal-01495200v1
|
|
Understanding DNA under oxidative stress and sensitization: the role of molecular modeling
Elise Dumont
,
Antonio Monari
Journal articles
hal-01889534v1
|
|
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
Journal articles
hal-01186698v1
|
|
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
Journal articles
hal-01242500v1
|
|
Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level
Elise Dumont
,
Meilani Wibowo
,
Daniel Roca-Sanjuán
,
Marco Garavelli
,
Xavier Assfeld
Journal articles
hal-01114786v1
|
|
The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
Vijay Gopal Chilkuri
,
Stefano Evangelisti
,
Thierry Leininger
,
Antonio Monari
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 articles
hal-01234430v1
|
|
Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug
Élise Dumont
,
Antonio Monari
Journal articles
hal-01114787v1
|
|
An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties
Thibaut Duchanois
,
Thibaud Etienne
,
Cristina Cebrian
,
Li Liu
,
Antonio Monari
Journal articles
hal-01495210v1
|
|
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
Journal articles
hal-01913513v1
|
|
New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge
Thibaud Etienne
,
Xavier Assfeld
,
Antonio Monari
Journal articles
hal-01913547v1
|
|
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
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
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 articles
hal-02187422v1
|
|
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 articles
hal-03974789v1
|
|
QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA
Thibaud Etienne
,
Hugo Gattuso
,
Antonio Monari
,
Xavier Assfeld
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
Journal articles
hal-01913561v1
|
|
Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character
Thibaud Etienne
,
Xavier Assfeld
,
Antonio Monari
Journal articles
hal-01913570v1
|
|
Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not “Float”
Julian Garrec
,
Antonio Monari
,
Xavier Assfeld
,
Lluis M. Mir
,
Mounir Tarek
Journal articles
hal-01153355v1
|
|
All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation
Thibaud Etienne
,
Laurent Chbibi
,
Catherine Michaux
,
Eric Perpète
,
Xavier Assfeld
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 articles
hal-01913527v1
|
|
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
Journal articles
hal-02187418v1
|
|
Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory
Raymond Grüber
,
Antonio Monari
,
Elise Dumont
Journal articles
hal-01114788v1
|
|
Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties
Thibaut Duchanois
,
Thibaud Etienne
,
Marc Beley
,
Xavier Assfeld
,
Eric A. Perpete
Journal articles
hal-01494414v1
|
|
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 articles
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
Journal articles
hal-02189217v1
|
|
A FCI benchmark on beryllium dimer: The lowest singlet and triplet states
Wissam Helal
,
Stefano Evangelisti
,
Thierry Leininger
,
Antonio Monari
Journal articles
hal-00872678v1
|
|
Blue satellites on He lines due to He-He collisions
Nicole F. Allard
,
Benjamin Deguilhem
,
Antonio Monari
,
Florent X. Gadéa
,
John F. Kielkopf
Journal articles
hal-00957449v1
|
|
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 articles
hal-01913522v1
|
|
Insight on the interaction of polychlorobiphenyl with nucleic acid–base
Soraya Abtouche
,
Thibaut Véry
,
Antonio Monari
,
Meziane Brahimi
,
Xavier Assfeld
Journal articles
hal-02189242v1
|
|
Towards an accurate treatment of σ∗←σ transitions: Moving onto
Élise Dumont
,
Nicolas Ferré
,
Antonio Monari
Journal articles
hal-01115343v1
|
|
Benzophenone and DNA: Evidences for a Double Insertion Mode and its Spectral Signature
E. Dumont
,
A. Monari
Journal articles
hal-00907412v1
|
|
A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
Antonio Monari
,
Thibaut Véry
,
Jean-Louis Rivail
,
Xavier Assfeld
Journal articles
hal-02189804v1
|
|
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
Journal articles
hal-02189257v1
|
|
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
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 articles
hal-02309979v1
|
|
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 articles
hal-02189241v1
|
|
A priori modeling of chemical reactions on computational grid platforms: Workflows and data models
S. Rampino
,
Antonio Monari
,
E. Rossi
,
Stefano Evangelisti
,
A. Lagana
Journal articles
hal-00874061v1
|
|
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
Antonio Monari
,
Thibaut Véry
,
Jean-Louis Rivail
,
Xavier Assfeld
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 articles
hal-00841839v1
|
|
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
Journal articles
hal-02189224v1
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Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex
Agisilaos Chantzis
,
Thibaut Véry
,
Antonio Monari
,
Xavier Assfeld
Journal articles
hal-02189251v1
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On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).
Marco Verdicchio
,
Stefano Evangelisti
,
Thierry Leininger
,
Antonio Monari
Journal articles
hal-00872616v1
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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
Journal articles
hal-02309982v1
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Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons
Gian Luigi Bendazzoli
,
Stefano Evangelisti
,
Antonio Monari
Journal articles
hal-00873702v1
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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
Journal articles
hal-02189248v1
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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
Journal articles
hal-00873685v1
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Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells
Antonio Monari
,
Xavier Assfeld
,
Marc Beley
,
Philippe Gros
Journal articles
hal-02189805v1
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Coupled-Cluster study of 'no-pair' bonding in the tetrahedral Cu4 cluster
Marco Verdicchio
,
Stefano Evangelisti
,
Thierry Leininger
,
José Sánchez-Marín
,
Antonio Monari
Journal articles
hal-00872605v1
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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
Journal articles
hal-00859922v1
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Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work
Carmen J. Calzado
,
Antonio Monari
,
Stefano Evangelisti
Journal articles
hal-00873642v1
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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
Journal articles
hal-00873128v1
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Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations.
Antonio Monari
,
Stefano Evangelisti
,
Thierry Leininger
Journal articles
hal-00872141v1
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Kohn's localization in the insulating state: One-dimensional lattices, crystalline versus disordered
Gian Luigi Bendazzoli
,
Stefano Evangelisti
,
Antonio Monari
,
Resta Raffaele
Journal articles
hal-00873602v1
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Electron localizability and polarizability in tight-binding graphene nanostructures
Stefano Evangelisti
,
Gian Luigi Bendazzoli
,
Antonio Monari
Journal articles
hal-00873597v1
|
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Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems
Antonio Monari
,
Daniel Maynau
,
Jean-Paul Malrieu
Journal articles
hal-00866251v1
|
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Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state
Stefano Evangelisti
,
Antonio Monari
,
Thierry Leininger
,
Gian L. Bendazzoli
Journal articles
hal-00872598v1
|
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A numerical method for computing dispersion constants
Gian Luigi Bendazzoli
,
Antonio Monari
,
Stefano Evangelisti
Journal articles
hal-00873084v1
|
|
A theoretical study of linear beryllium chains: full configuration interaction.
Valentina Vetere
,
Antonio Monari
,
Anthony Scemama
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
Journal articles
hal-00875603v1
|
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Mixed Valence Character of Anionic Linear Beryllium Chains: A CAS-SCF and MR-CI Study †
Mariachiara Pastore
,
Antonio Monari
,
Stefano Evangelisti
,
Thierry Leininger
Journal articles
hal-02395189v1
|
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Electronic bistability in linear beryllium chains.
Wissam Helal
,
Antonio Monari
,
Stefano Evangelisti
,
Thierry Leininger
Journal articles
hal-00872041v1
|
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A theoretical study of BeN linear chains: Variational and perturbative approaches
Mariachiara Pastore
,
Antonio Monari
,
Celestino Angeli
,
Gian Luigi Bendazzoli
,
Renzo Cimiraglia
Journal articles
hal-02387040v1
|
|
Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies
Antonio Monari
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
Journal articles
hal-00873052v1
|
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The metal-insulator transition in dimerized Hückel chains
Antonio Monari
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
Journal articles
hal-00957530v1
|
|
End states and singlet-triplet degeneracy in linear atomic chains
Antonio Monari
,
Valentina Vetere
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
,
Beate Paulus
Journal articles
hal-00952061v1
|
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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
Journal articles
hal-00951100v1
|
|
Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster
Antonio Monari
,
Jose Pitarch-Ruiz
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
,
Jose Sanchez-Martin
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 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
Journal articles
hal-02189812v1
|
|
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 articles
hal-00951678v1
|
|
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 articles
hal-00967899v1
|
|
The problem of interoperability: A common data format for quantum chemistry codes
Celestino Angeli
,
Gian Luigi Bendazzoli
,
Stefano Borini
,
A. Emerson
,
Stefano Evangelisti
Journal articles
hal-00967305v1
|
|
FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library
S. Borini
,
Antonio Monari
,
E. Rossi
,
A. Tajti
,
C. Angeli
Journal articles
hal-02189815v1
|
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C6 dispersion coefficients from reduced dipole pseudospectra
Antonio Monari
,
Giuseppe Figari
,
Marina Rui
,
Camilla Costa
,
Valerio Magnasco
Journal articles
hal-02189814v1
|
|
FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library
Stefano Borini
,
Antonio Monari
,
E. Rossi
,
A. Tajti
,
Celestino Angeli
Journal articles
hal-00975402v1
|
|
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
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
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
Journal articles
hal-02189819v1
|