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Electron dynamics induced by single and multiphoton processes in atoms and molecules
Felipe Zapata Abellán
Theses
tel-03001291v2
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Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation
Rubén Laplaza
,
Carlos Cárdenas
,
Patrick Chaquin
,
Julia Contreras-Garcia
,
Paul W Ayers
Journal articles
hal-03155849v1
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H2 Dissociation and Oxygen Vacancy Formation on Ce2O3 Surfaces
O. Matz
,
M. Calatayud
Journal articles
hal-02496932v1
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Applications of Topological Methods in Molecular Chemistry
Rémi Chauvin
,
Christine Lepetit
,
B. Silvi
,
Mohammad Esmaïl Alikhani
Springer International Publishing, 2016, Challenges and Advances in Computational Chemistry and Physics, 978-3-319-29020-1
Books
hal-02042479v1
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Crystallographic Structure and Crystal Field Parameters in the [An IV (DPA) 3 ] 2 -series
Matthieu Autillo
,
Md. Ashraful Islam
,
Julie Jung
,
Julien Pilmé
,
Nicolas Galland
,
et al.
Journal articles
hal-02960035v1
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A new form of transcorrelated Hamiltonian inspired by range-separated DFT
Emmanuel Giner
2021
Preprints, Working Papers, ...
hal-03118407v1
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Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions
Diana Yepes
,
Julen Munárriz
,
Julia Contreras-García
,
Pablo Jaque
Journal articles
hal-02874034v1
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In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool
Andrea Carrà
,
Riccardo Spezia
Journal articles
hal-03138282v1
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Bonding/antibonding Character of "lone Pair" Molecular Orbitals from their Energy Derivatives; Consequences for experimental Data
Patrick Chaquin
,
Franck Fuster
,
François Volatron
Journal articles
hal-01905661v1
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Selected configuration interaction dressed by perturbation
Yann Garniron
,
Anthony Scemama
,
Emmanuel Giner
,
Michel Caffarel
,
Pierre-François Loos
Journal articles
hal-01858534v1
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Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner
,
Anthony Scemama
,
Julien Toulouse
,
Pierre-Francois Loos
Journal articles
hal-02289341v2
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Singlet oxygen from cation driven superoxide disproportionation and consequences for aprotic metal–O 2 batteries
Eléonore Mourad
,
Yann K Petit
,
Riccardo Spezia
,
Aleksej Samojlov
,
Francesco F Summa
,
et al.
Journal articles
hal-02276433v1
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Unraveling Low-Barrier Hydrogen Bonds in Complex Systems with a Simple Quantum Topological Criterion
Robin Chaudret
,
G. Andrés Cisneros
,
Olivier Parisel
,
Jean-Philip Piquemal
Journal articles
istex
hal-02126873v1
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Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
Julien Pilmé
,
Jean-Philip Piquemal
Journal articles
istex
hal-02126878v1
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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
Daniele Loco
,
Etienne Polack
,
Stefano Caprasecca
,
Louis Lagardère
,
Filippo Lipparini
,
et al.
Journal articles
hal-02126716v1
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DFT-steric-based energy decomposition analysis of intermolecular interactions
Dong Fang
,
Jean-Philip Piquemal
,
Shubin Liu
,
G. Andrés Cisneros
Journal articles
hal-02126797v1
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Revisiting H2O Nucleation around Au + and Hg 2+ : The Peculiar “Pseudo-Soft” Character of the Gold Cation
Robin Chaudret
,
Julia Contreras-García
,
Mickaël Delcey
,
Olivier Parisel
,
Weitao Yang
,
et al.
Journal articles
hal-02126798v1
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Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis
A. de La Lande
,
J. Maddaluno
,
O. Parisel
,
A. Darden
,
J. Piquemal
Journal articles
hal-02126831v1
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A general range-separated double-hybrid density-functional theory
Cairedine Kalai
,
Julien Toulouse
Journal of Chemical Physics, In press, 148, pp.164105
Journal articles
hal-01761092v1
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron
,
Thomas Applencourt
,
Kevin Gasperich
,
Anouar Benali
,
Anthony Ferté
,
et al.
Journal articles
hal-02045595v1
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Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects
Théo Jaffrelot-Inizan
,
Thomas Plé
,
Olivier Adjoua
,
Pengyu Ren
,
Hatice Gökcan
,
et al.
Journal articles
hal-03738403v1
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Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li+
Hélène Gérard
,
Patrick Chaquin
,
Jacques Maddaluno
Journal articles
hal-03439676v1
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Intertwined Analytical, Experimental and Theoretical Studies on the Formation and Structure of a Copper Dienolate
Baptiste Lecachey
,
Laetitia Palais
,
Benoît Courcy
,
Samira Bouauli
,
Muriel Durandetti
,
et al.
Journal articles
hal-03440070v1
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Endocyclic Enamides Derived from Aza‐Diketopiperazines as Olefin Partners in Povarov Reaction: An Access to Tetracyclic N‐Heterocycles
Timothé Maujean
,
Isabelle Chataigner
,
Nicolas Girard
,
Mihaela Gulea
,
Dominique Bonnet
Journal articles
hal-03441064v1
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Systematic lowering of the scaling of Monte Carlo calculations by partitioning and subsampling
Antoine Bienvenu
,
Jonas Feldt
,
Julien Toulouse
,
Roland Assaraf
Physical Review E , 2022, 106, pp.025301
Journal articles
hal-03656059v2
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Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections
Yuan Yao
,
Emmanuel Giner
,
Tyler Anderson
,
Julien Toulouse
,
C. Umrigar
Journal articles
hal-03453822v1
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Dynamic Kinetic Resolution Processes Based on the Switchable Configurational Instability of Allenyl Copper Reagents
Chayma Ben Maamer
,
Pierre Mpawenayo
,
Baptiste Lecachey
,
Nacira Alouane
,
Pierre Mangeney
,
et al.
Journal articles
hal-03348774v1
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Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations
Louis Lagardère
,
Lise Maurin
,
Olivier Adjoua
,
Krystel EL Hage
,
Pierre Monmarché
,
et al.
2023
Preprints, Working Papers, ...
hal-04162777v1
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Quasi-classical simulations of resonance Raman spectra based on path integral linearization
Hugo Bessone
,
Rodolphe Vuilleumier
,
Riccardo Spezia
Journal articles
hal-04158994v1
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Elementary coupling approach for non-linear perturbation of Markov processes with mean-field jump mechanisms and related problems
Pierre Monmarché
Journal articles
hal-04126325v1
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