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Structure: Internal structure identifier : 541753
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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 of Chemical Physics, 2020, 15 (17), pp.174107. ⟨10.1063/5.0026324⟩
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.
Physical Chemistry Chemical Physics, 2017, 19 (27), pp.17928-17936. ⟨10.1039/C7CP02110K⟩
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 , Mourad El Assal , 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 , Jean-Philip Piquemal , Serge Fermandjian , Richard G. Maroun et al.
PeerJ Physical Chemistry, 2019, 1, pp.e6. ⟨10.7717/peerj-pchem.6⟩
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
Nanoscale, 2018, 10 (2), pp.832 - 842. ⟨10.1039/c7nr05758j⟩
Journal articles hal-01823256v1

Capturing Many-Body Interactions with Classical Dipole Induction Models

Chengwen Liu , Rui R. Qi , Qiantao Qi , J.-P. Piquemal , Pengyu Ren et al.
Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2751-2761. ⟨10.1021/acs.jctc.7b00225⟩
Journal articles hal-02126842v1

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 of Computational Chemistry, 2020, 41 (8), pp.839-854. ⟨10.1002/jcc.26134⟩
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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (8), ⟨10.1007/s00214-019-2483-5⟩
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 of Physical Chemistry A, 2018, 122 (4), pp.1104-1113. ⟨10.1021/acs.jpca.7b11264⟩
Journal articles hal-02496871v1
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In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool

Andrea Carrà , Riccardo Spezia
Chemistry–Methods, 2021, 1 (2), pp.123 - 130. ⟨10.1002/cmtd.202000071⟩
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
Molecules, 2022, 27 (2), pp.490. ⟨10.3390/molecules27020490⟩
Journal articles hal-03541475v1

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.
International Journal of Quantum Chemistry, 2008, 108 (11), pp.1951-1969. ⟨10.1002/qua.21711⟩
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 of Computational Chemistry, 2021, ⟨10.1002/jcc.26504⟩
Journal articles hal-03158864v1

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 of Chemical Information and Modeling, 2022, 62 (24), pp.6649-6666. ⟨10.1021/acs.jcim.2c00337⟩
Journal articles hal-03624169v1

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 of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩
Journal articles hal-03624156v1

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 of Chemical Theory and Computation, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩
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
Catalyse. Sorbonne Université, 2019. Français. ⟨NNT : 2019SORUS270⟩
Theses tel-03140340v1

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.
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.
Advanced Synthesis and Catalysis, 2021, 363 (10), pp.2634-2647. ⟨10.1002/adsc.202001566⟩
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.
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2021, 75 (6), ⟨10.1140/epjd/s10053-021-00173-w⟩
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 of Chemical Theory and Computation, 2020, 16 (4), pp.2013 - 2020. ⟨10.1021/acs.jctc.9b01204⟩
Journal articles hal-03046841v1

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 of Physical Chemistry Letters, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩
Journal articles hal-03220156v1
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Hydrogen activation on Anatase TiO2: Effect of surface termination

Baohuan Wei , Monica Calatayud
Catalysis Today, 2021, ⟨10.1016/j.cattod.2021.11.020⟩
Journal articles hal-03448788v1

High pressure promoted dearomatization of nitroarenes by [4+2] cycloadditions with silyloxydienes

Batoul Rkein , Romain Coffinier , Marian Powderly , Maxime Manneveau , Morgane Sanselme et al.
Chemical Communications, 2022, 58 (84), pp.11807-11810. ⟨10.1039/d2cc04778k⟩
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.
European Journal of Medicinal Chemistry, 2020, 208, pp.112720. ⟨10.1016/j.ejmech.2020.112720⟩
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
Chemical Physics, 2019, 523, pp.191-197. ⟨10.1016/j.chemphys.2019.03.024⟩
Journal articles hal-02181696v1

On the Quantum Chemical Nature of Lead(II) "Lone Pair

Christophe Gourlaouen , Jean-Philip Piquemal
Molecules, 2022, 27 (1), pp.27. ⟨10.3390/molecules27010027⟩
Journal articles hal-03232340v1

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.
Pure and Applied Chemistry, 2006, 78 (2), pp.321-331. ⟨10.1351/pac200678020321⟩
Journal articles hal-02357634v1