Anouar Benali

Argonne National Laboratory — United States

Physics and Astronomy · Physical Sciences

18h-index1.1kcitations119works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(30), Machine Learning in Materials Science(22), Catalytic Processes in Materials Science(19), Catalysis and Oxidation Reactions(13), Graphene research and applications(12)

Publications119 total

A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 3 citedOpen Access
Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species
The Journal of Physical Chemistry Letters·2025Open Access
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
The Journal of Physical Chemistry C·2025
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage
The Journal of Physical Chemistry A·2025Open Access
Multireference diffusion Monte Carlo reaches 2D materials
Scientific Reports·2025Open Access
Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br
Scientific Data·2025· 4 citedOpen Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
The Journal of Chemical Physics·2025· 4 citedOpen Access
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
ArXiv.org·2025Open Access
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Applied Physics Reviews·2025· 5 citedOpen Access
Quantum Monte Carlo Approaches to Na Intercalation on Bilayer Graphene
ACS Physical Chemistry Au·2025· 2 citedOpen Access
Highly Accurate Many-Body Theory Reaches 2D Materials
2025Open Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 6 citedOpen Access
Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions
npj 2D Materials and Applications·2025· 5 citedOpen Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 2 citedOpen Access
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
ArXiv.org·2025Open Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 4 citedOpen Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
arXiv (Cornell University)·2025· 1 citedOpen Access
Capturing Correlation Effects in Positron Binding to Atoms and Molecules
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Journal of Chemical Theory and Computation·2024· 3 cited
Stacking Polymorphism of PtSe$_{2}$: Its Implication to Layer-dependent Metal-insulator Transitions
arXiv (Cornell University)·2024Open Access
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Frequent Co-authors

Hyeondeok Shin(23), Olle Heinonen(13), Jaron T. Krogel(12), Yongkyung Kwon(11), Paul R. C. Kent(10), Jeonghwan Ahn(9), Iuegyun Hong(8), Anthony Scemama(7), Ye Luo(7), Michel Caffarel(6), Pierre‐François Loos(6), Luke Shulenburger(6), Gwangyoung Lee(6), Kevin Gasperich(5), Jeongnim Kim(4), O. Anatole von Lilienfeld(4), Thomas Plé(4), Olivier Adjoua(4), Evgeny Posenitskiy(4), Corentin Villot(4)