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Taming the fixed-node error in diffusion Monte Carlo via range separation
Anthony Scemama
,
Emmanuel Giner
,
Anouar Benali
,
Pierre-Francois Loos
Journal articles
hal-02921286v1
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Corentin Lefebvre
,
Gaëtan Rubez
,
Hassan Khartabil
,
Jean-Charles Boisson
,
Julia Contreras-García
et al.
Journal articles
hal-02505160v1
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Bispericyclic Diels-Alder Dimerization of ortho-Quinols in Natural Product (Bio)Synthesis -Bioinspired Chemical 6-Step Synthesis of (+)-Maytenone
Philippe A Peixoto
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Mourad El Assal
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Isabelle Chataigner
,
Frédéric Castet
,
Anaëlle Cornu
et al.
Angewandte Chemie International Edition, In press
Journal articles
hal-03374412v1
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Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities
Léa El-Khoury
,
Krystel El Hage
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Jean-Philip Piquemal
,
Serge Fermandjian
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Richard G. Maroun
et al.
Journal articles
hal-02372493v1
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Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk
Andi Cuko
,
Monica Calatayud
,
Stefan T Bromley
Journal articles
hal-01823256v1
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Capturing Many-Body Interactions with Classical Dipole Induction Models
Chengwen Liu
,
Rui R. Qi
,
Qiantao Qi
,
J.-P. Piquemal
,
Pengyu Ren
et al.
Journal articles
hal-02126842v1
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Calibration of the dianionic phosphate group. Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase.
M. Devillers
,
Jean-Philip Piquemal
,
L. Salmon
,
N. Gresh
Journal articles
hal-02377726v1
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Labelling IL-18 with alkaloids: towards the use of cytokines as carrier molecules in chemotherapy
Fracisco J Martin-Martinez
,
Julia Contreras-García
,
Horacio Pérez-Sánchez
,
José P Cerón-Carrasco
Journal articles
hal-02407860v1
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Can Supported Reduced Vanadium Oxides form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study
Patricio González-Navarrete
,
Juan Andres
,
Monica Calatayud
Journal articles
hal-02496871v1
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In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool
Andrea Carrà
,
Riccardo Spezia
Journal articles
hal-03139026v1
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On the Nature of the Bonding in Coinage Metal Halides
Slađana Đorđević
,
Slavko Radenković
,
Sason Shaik
,
Benoît Braïda
Journal articles
hal-03541475v1
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What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?
J.-P. Piquemal
,
J. Pilmé
,
O. Parisel
,
H. Gerard
,
I. Fourré
et al.
Journal articles
hal-02126817v1
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New insights in chemical reactivity from quantum chemical topology
Johanna Klein
,
Paul Fleurat‐lessard
,
Julien Pilmé
Journal articles
hal-03158864v1
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Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators
Krystel El Hage
,
Giovanni Ribaudo
,
Louis Lagardère
,
Alberto Ongaro
,
Philippe H. Kahn
et al.
Journal articles
hal-03624169v1
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Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory
Pier Paolo Poier
,
Théo Jaffrelot Inizan
,
Olivier Adjoua
,
Louis Lagardère
,
Jean-Philip Piquemal
et al.
Journal articles
hal-03624156v1
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An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems.
F. Célerse
,
T. Jaffrelot Inizan
,
L. Lagardère
,
O. Adjoua
,
P. Monmarché
et al.
Journal articles
hal-03360596v1
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New transition state optimization and reaction path finding algorithm with reduced internal coordinates
Xiaotian Yang
Theoretical and/or physical chemistry. Sorbonne Université; McMaster university (Hamilton, Canada), 2021. English. ⟨NNT : 2021SORUS481⟩
Theses
tel-03824918v1
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Dissociation de H2 sur des surfaces d’oxydes de cérium : étude de la réductibilité
Olivier Matz
Theses
tel-03140340v1
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β-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions
Adrien Schahl
,
Louis Lagardère
,
Brandon Walker
,
Pengyu Ren
,
Antoine Jégoud
et al.
2022
Preprints, Working Papers, ...
hal-03904639v1
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Development of a Radical Silylzincation of (Het)Aryl-Substituted Alkynes and Computational Insights into the Origin of the trans-Stereoselectivity
Elise Romain
,
Karen de La Vega-Hernández
,
Frédéric Guégan
,
Juan Sanz García
,
Carolin Fopp
et al.
Journal articles
hal-03236531v1
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Structure and Collision-Induced Dissociation of the protonated cyclo His-Phe Dipeptide: Mechanistic Studies and Stereochemical Effects
Ariel Pérez-Mellor
,
Katia Le Barbu-Debus
,
Valeria Lepere
,
Ivan Alata
,
Riccardo Spezia
et al.
Journal articles
hal-03249830v1
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
Léa El-Khoury
,
Frederic Célerse
,
Louis Lagardère
,
Luc-Henri Jolly
,
Etienne Derat
et al.
Journal articles
hal-03046841v1
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Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface
Dina El Ahdab
,
Louis Lagardère
,
Theo Jaffrelot Inizan
,
Frédéric Célerse
,
Chengwen Liu
et al.
Journal articles
hal-03220156v1
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Hydrogen activation on Anatase TiO2: Effect of surface termination
Baohuan Wei
,
Monica Calatayud
Journal articles
hal-03448788v1
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High pressure promoted dearomatization of nitroarenes by [4+2] cycloadditions with silyloxydienes
Batoul Rkein
,
Romain Coffinier
,
Marian Powderly
,
Maxime Manneveau
,
Morgane Sanselme
et al.
Journal articles
hal-03854290v1
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Des molécules polycycliques 3D à portée de dominos
Anne-Sophie Marques
,
Isabelle Chataigner
,
Vincent Coeffard
,
Guillaume Vincent
,
Xavier Moreau
et al.
L'Actualité Chimique, 2021, 459, pp.27-30
Journal articles
hal-03376202v1
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4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors
Laurent Gavara
,
Laurent Sevaille
,
Filomena de Luca
,
Paola Mercuri
,
Carine Bebrone
et al.
Journal articles
hal-02997719v1
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An experimental test for the mass independent isotopic fractionation mechanism proposed for ozone
François Robert
,
Lambert Baraut-Guinet
,
Pierre P. Cartigny
,
Peter Reinhardt
Journal articles
hal-02181696v1
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On the Quantum Chemical Nature of Lead(II) "Lone Pair
Christophe Gourlaouen
,
Jean-Philip Piquemal
Journal articles
hal-03232340v1
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3-Aminopyrrolidine lithium amides as chiral ligands for alkyllithium derivatives: Synthesis, NMR analysis, and computational study of their mixed aggregates
Anne Harrison-Marchand
,
Jean-Yves Valnot
,
Aline Corruble
,
Nicolas Duguet
,
Hassan Oulyadi
et al.
Journal articles
hal-02357634v1
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