Search - Archive ouverte HAL Access content directly

Filter your results

476 Results
Structure: Internal structure identifier : 541753
Image document

Electron dynamics induced by single and multiphoton processes in atoms and molecules

Felipe Zapata Abellán
Atomic Physics [physics.atom-ph]. Sorbonne Université, 2019. English. ⟨NNT : 2019SORUS431⟩
Theses tel-03001291v2
Image document

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

Rubén Laplaza , Carlos Cárdenas , Patrick Chaquin , Julia Contreras-Garcia , Paul W Ayers
Journal of Computational Chemistry, 2021, 42 (5), pp.334-343. ⟨10.1002/jcc.26459⟩
Journal articles hal-03155849v1
Image document

H2 Dissociation and Oxygen Vacancy Formation on Ce2O3 Surfaces

O. Matz , M. Calatayud
Topics in Catalysis, 2019, 62 (12-16), pp.956-967. ⟨10.1007/s11244-019-01183-0⟩
Journal articles hal-02496932v1

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
Image document

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.
Physical Chemistry Chemical Physics, 2020, 22 (25), pp.14293-14308. ⟨10.1039/D0CP02137G⟩
Journal articles hal-02960035v1
Image document

A new form of transcorrelated Hamiltonian inspired by range-separated DFT

Emmanuel Giner
Preprints, Working Papers, ... hal-03118407v1
Image document

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 of Physical Chemistry A, 2020, 124 (10), pp.1959-1972. ⟨10.1021/acs.jpca.9b10508⟩
Journal articles hal-02874034v1
Image document

In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool

Andrea Carrà , Riccardo Spezia
Chemistry–Methods, 2021, 1, pp.123 - 130. ⟨10.1002/cmtd.202000071⟩
Journal articles hal-03138282v1
Image document

Bonding/antibonding Character of "lone Pair" Molecular Orbitals from their Energy Derivatives; Consequences for experimental Data

Patrick Chaquin , Franck Fuster , François Volatron
International Journal of Quantum Chemistry, 2018, 118 (17), pp.e25658. ⟨10.1002/qua.25658⟩
Journal articles hal-01905661v1
Image document

Selected configuration interaction dressed by perturbation

Yann Garniron , Anthony Scemama , Emmanuel Giner , Michel Caffarel , Pierre-François Loos
Journal of Chemical Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩
Journal articles hal-01858534v1
Image document

Chemically Accurate Excitation Energies With Small Basis Sets

Emmanuel Giner , Anthony Scemama , Julien Toulouse , Pierre-Francois Loos
Journal of Chemical Physics, 2019, 151 (14), pp.144118. ⟨10.1063/1.5122976⟩
Journal articles hal-02289341v2
Image document

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.
Energy & Environmental Science, 2019, 12 (8), pp.2559-2568. ⟨10.1039/c9ee01453e⟩
Journal articles hal-02276433v1

Unraveling Low-Barrier Hydrogen Bonds in Complex Systems with a Simple Quantum Topological Criterion

Robin Chaudret , G. Andrés Cisneros , Olivier Parisel , Jean-Philip Piquemal
Chemistry - A European Journal, 2011, 17 (10), pp.2833-2837. ⟨10.1002/chem.201002978⟩
Journal articles istex hal-02126873v1

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments

Julien Pilmé , Jean-Philip Piquemal
Journal of Computational Chemistry, 2008, 29 (9), pp.1440-1449. ⟨10.1002/jcc.20904⟩
Journal articles istex hal-02126878v1
Image document

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 of Chemical Theory and Computation, 2016, 12 (8), pp.3654-3661. ⟨10.1021/acs.jctc.6b00385⟩
Journal articles hal-02126716v1

DFT-steric-based energy decomposition analysis of intermolecular interactions

Dong Fang , Jean-Philip Piquemal , Shubin Liu , G. Andrés Cisneros
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2014, 133 (5), ⟨10.1007/s00214-014-1484-7⟩
Journal articles hal-02126797v1

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 of Chemical Theory and Computation, 2014, 10 (5), pp.1900-1909. ⟨10.1021/ct4006135⟩
Journal articles hal-02126798v1

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
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2010, 2 (1), pp.3-11. ⟨10.1007/s12539-010-0096-8⟩
Journal articles hal-02126831v1
Image document

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
Image document

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 of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
Journal articles hal-02045595v1

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.
Chemical Science, 2023, ⟨10.1039/D2SC04815A⟩
Journal articles hal-03738403v1
Image document

Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li+

Hélène Gérard , Patrick Chaquin , Jacques Maddaluno
Journal of Molecular Graphics and Modelling, 2019, 26 (3), pp.59. ⟨10.1007/s00894-020-4302-2⟩
Journal articles hal-03439676v1
Image document

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.
Chemistry - A European Journal, 2021, 27 (29), pp.7942 - 7950. ⟨10.1002/chem.202100596⟩
Journal articles hal-03440070v1
Image document

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
European Journal of Organic Chemistry, 2020, 2020 (47), pp.7385-7395. ⟨10.1002/ejoc.202001339⟩
Journal articles hal-03441064v1
Image document

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
Image document

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 of Chemical Physics, 2021, 155 (20), pp.204104. ⟨10.1063/5.0072296⟩
Journal articles hal-03453822v1

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.
Organic Letters, 2021, 23 (16), pp.6305-6310. ⟨10.1021/acs.orglett.1c02095⟩
Journal articles hal-03348774v1

Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations

Louis Lagardère , Lise Maurin , Olivier Adjoua , Krystel EL Hage , Pierre Monmarché , et al.
Preprints, Working Papers, ... hal-04162777v1
Image document

Quasi-classical simulations of resonance Raman spectra based on path integral linearization

Hugo Bessone , Rodolphe Vuilleumier , Riccardo Spezia
Journal of Chemical Physics, 2023, 159, pp.024112. ⟨10.1063/5.0143862⟩
Journal articles hal-04158994v1
Image document

Elementary coupling approach for non-linear perturbation of Markov processes with mean-field jump mechanisms and related problems

Pierre Monmarché
ESAIM: Probability and Statistics, 2023, 27, pp.278-323. ⟨10.1051/ps/2023002⟩
Journal articles hal-04126325v1