Olivier Adjoua

Affiliations: 
2019-2020 The Institute of Computing and Data Sciences (ISCD) Sorbonne Université, Paris, France 
 2020-2021 Department of Chemistry, Laboratoire de Chimie Théorique Sorbonne Université, Paris, France 
 2021- Department of Chemistry, Laboratoire de Chimie Théorique Centre National de la Recherche Scientifique (CNRS) 
Area:
Theoretical Chemistry; High Performance Computing
Website:
https://www.researchgate.net/profile/Olivier-Adjoua
Google:
"Olivier Adjoua"
Cross-listing: Chemistry Tree

Parents

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Jean-Philip Piquemal grad student 2019-2021 Sorbonne Université
 (Accélération de la dynamique moléculaire polarisable: Du portage sur GPU aux microsecondes de simulations de systèmes biologiques)
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Publications

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Feniou C, Adjoua O, Claudon B, et al. (2024) Sparse Quantum State Preparation for Strongly Correlated Systems. The Journal of Physical Chemistry Letters. 3197-3205
Jaffrelot Inizan T, Plé T, Adjoua O, et al. (2023) Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects. Chemical Science. 14: 5438-5452
Plé T, Mauger N, Adjoua O, et al. (2023) Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Journal of Chemical Theory and Computation. 19: 1432-1445
Poier PP, Adjoua O, Lagardère L, et al. (2023) Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The Journal of Physical Chemistry Letters. 14: 1609-1617
Poier PP, Jaffrelot Inizan T, Adjoua O, et al. (2022) Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory. The Journal of Physical Chemistry Letters. 4381-4388
Célerse F, Inizan TJ, Lagardère L, et al. (2022) An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems. Journal of Chemical Theory and Computation
El Ahdab D, Lagardère L, Inizan TJ, et al. (2021) Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The Journal of Physical Chemistry Letters. 6218-6226
Jaffrelot Inizan T, Célerse F, Adjoua O, et al. (2021) High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical Science. 12: 4889-4907
Loco D, Lagardère L, Adjoua O, et al. (2021) Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Accounts of Chemical Research
Adjoua O, Lagardère L, Jolly LH, et al. (2021) Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of Chemical Theory and Computation
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