CPDS

researcher

RES-ICTS-PICASSO

researcher

Edmond Geraud

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Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene

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Theoretical study of the [2+2+2+1] cycloaddition mechanism of enediynes and carbon monoxide catalyzed by rhodium

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On the mechanism of rhodium-catalyzed [6+2] cycloaddition of 2-vinylcyclobutanones and alkenes

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Density functional theory study of ruthenium (II)-catalyzed [2+2+2] cycloaddition of 1,6-diynes with tricarbonyl compounds

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A theoretical study of pericyclic rearrangements catalyzed by lithium

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A density functional theory study of rhodium-catalyzed hetero-[5+2]- cycloaddition of cyclopropyl imine derivatives and alkynes

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Study of the ferrocene-lithium cation interaction by DFT calculations: an in-depth analysis of the existence of a planetary system

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An alternative mechanism to explain the ruthenium(II)-catalyzed [2 + 2 + 2] cycloaddition of 1,6-diynes and tricarbonyl compounds

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Thermodynamic stability of neutral and anionic PFOS: A gas-phase, n -octanol, and water theoretical study

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Lithium diffusion pathways and vacancy formation in the Pmmn-Li 1-xFeO2 electrode material

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First-principles modelling of lithium iron oxides as battery cathode materials

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UV/Vis spectra of subporphyrazines and subphthalocyanines with aluminum and gallium: A time-dependent DFT study

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Modulating weak intramolecular interactions through the formation of beryllium bonds: Complexes between squaric acid and BeH2

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Mechanochemical and silica gel-mediated formation of highly electron-poor 1-cyanocarbonylferrocene

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Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline)

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Alkyl mercury compounds: An assessment of DFT methods

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Thermodynamic stability of PFOS: M06-2X and B3LYP comparison

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Spontaneous H2 loss through the interaction of squaric acid derivatives and BeH2

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Some interesting features of non-covalent interactions

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On the structures, lifetimes, and infrared spectra of alkylmercury hydrides

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On the stability of [Pb(Proline)]2+ complexes. Reconciling theory with experiment

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Behavior of carboxylic acids upon complexation with beryllium compounds

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Intervalence charge transfer across noncovalent interactions on vinyl silyl bridged biferrocenyl compounds

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Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol-Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane

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Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors

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Photochemical Behavior of Beryllium Complexes with Subporphyrazines and Subphthalocyanines

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Boron-Boron One-Electron Sigma Bonds versus B-X-B Bridged Structures

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Beryllium subphthalocyanines self-assembling properties

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Gas‐Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents

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Trapping CO2 by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study

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Protonation of methyluracils in the gas phase: The particular case of 3-methyluracil

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One-Electron Bonds in Frustrated Lewis Pair TPB Ligands: Boron Behaving as a Lewis Base

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Formation of unexpected silicon- and disiloxane-bridged multiferrocenyl derivatives bearing Si-O-CHCH2and Si-(CH2)2C(CH3)3substituents via cleavage of tetrahydrofuran and trapping of its ring fragments

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Characterizing magnesium bonds: main features of a non-covalent interaction

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Beryllium-based fluorenes as efficient anion sponges

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Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles

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Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds

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Remote modulation of singlet–triplet gaps in carbenes

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Hydrogen-Bonding Acceptor Character of Be3, the Beryllium Three-Membered Ring

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Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage?

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Are beryllium-containing biphenyl derivatives efficient anion sponges?

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Binding indirect greenhouse gases OCS and CS2 by nitrogen heterocyclic carbenes (NHCs)

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Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements

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Large Proton‐Affinity Enhancements Triggered by Noncovalent Interactions

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Fostering the Basic Instinct of Boron in Boron–Beryllium Interactions

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Trapping One Electron between Three Beryllium Atoms: Very Strong One‐Electron Three‐Center Bonds

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Weak interactions and cooperativity effects on disiloxane: a look at the building block of silicones

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Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena

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Be‐ and Mg‐Based Electron and Anion Sponges

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Modulating the intrinsic reactivity of molecules through non-covalent interactions

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Cations brought together by hydrogen bonds: the protonated pyridine–boronic acid dimer explained

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Alkylation of uracil and thymine in the gas phase through interaction with alkylmercury compounds

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Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives

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Complexes between H2 and neutral oxyacid beryllium derivatives. The role of angular strain

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Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds

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Ternary Complexes Stabilized by Chalcogen and Alkaline‐Earth Bonds: Crucial Role of Cooperativity and Secondary Noncovalent Interactions

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Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes

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Steric clash in real space: biphenyl revisited

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Bonding between electron-deficient atoms: strong Lewis-acid character preserved in X–Y–X (X = B, Al; Y = Be, Mg) bridges

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Are Anions of Cyclobutane Beryllium Derivatives Stabilized through Four-Center One-Electron Bonds?

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Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight

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Looking for the Azeotrope: A Computational Study of (Ethanol)6–Water, (Methanol)6–Water, (Ethanol)7, and (Methanol)7 Heptamers

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The Importance of Strain (Preorganization) in Beryllium Bonds

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Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4)

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Significant bonding rearrangements triggered by Mg4 clusters

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Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives

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Thiol–yne chemistry of diferrocenylacetylene: from synthesis and electrochemistry to theoretical studies

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Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?

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A Theoretical Survey of the UV–Visible Spectra of Axially and Peripherally Substituted Boron Subphthalocyanines

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Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance

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Stand up for Electrostatics: The Disiloxane Case

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Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

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On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character

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Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides

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Reactivity of Cytosine with Alkylmercury Ions in the Gas Phase: The Critical Role of the Alkyl Chain

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Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives

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A Holistic View of the Interactions between Electron-Deficient Systems: Clustering of Beryllium and Magnesium Hydrides and Halides

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Hydrogen Bonds Are Never of an “Anti-electrostatic” Nature: A Brief Tour of a Misleading Nomenclature

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NCI orbital decomposition and critical comparison to local correlation schemes

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Boron beats nitrogen: strained boron–boron bonds as (molecular) proton sponges

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Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex

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Diborane(4) as a powerful acid–base transformer

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Electrodeficient Diborane (4) Converted into an Extraordinary Proton Sponge

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518 THE SPANISH–LATIN AMERICAN DILI NETWORK: PRELIMINARY RESULTS FROM A COLLABORATIVE STRATEGIC INITIATIVE

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PP025—Improving hy’s law definition to better predict the risk of developing acute liver failure in drug-induced liver injury (DILI)

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PP022—Variations in drug-induced liver injury (DILI) between different prospective dili registries

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P310 ANABOLIC ANDROGENIC STEROIDS (AAS) ILLICIT USE IS A RAPIDLY GROWING CAUSE OF DRUG-INDUCED LIVER INJURY (DILI): A PROSPECTIVE SERIES FROM THE SPANISH–LATIN-AMERICAN DILI REGISTRY

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P309 PROGNOSTIC MODEL FOR PREDICTING DRUG-INDUCED ACUTE LIVER FAILURE

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Use of hy’s law and a new composite algorithm to predict acute liver failure in patients with drug-induced liver injury

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Distinct phenotype of hepatotoxicity associated with illicit use of anabolic androgenic steroids

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P1098 : Influence of metabolic risk factors in hepatotoxicity (DILI) phenotype and outcome

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P1097 : Distinguishing drug induced autoimmune hepatitis from idiopatic autoimmune hepatitis

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Metabolic risk factors affect clinical Phenotype and outcome of Hepatotoxicity (DILI)

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Hepatotoxicity related to Herbals and Dietary Supplements (HDS): a cause for concern

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The value of serum aspartate aminotransferase and gamma-glutamyl transpetidase as biomarkers in hepatotoxicity

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Hepatotoxicity Associated with Non-Steroidal Anti-Inflammatory Drugs. A Comparative Analysis among Ibuprofen, Diclofenac and Nimesulide fromthe Spanish and Latin-American Dili Registries

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Definition and risk factors for chronicity following acute idiosyncratic drug-induced liver injury

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Computational Biology and Bioinformatics (BCB)

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