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Abdulrahman Aldossary

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
2021 · Evgeny Epifanovsky, Andrew T. B. Gilbert, et al. · The Journal of Chemical Physics · 1,367
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Principles of Designing Extra-Large Pore Openings and Cages in Zeolitic Imidazolate Frameworks
2017 · Jingjing Yang, Yue-Biao Zhang, et al. · Journal of the American Chemical Society · 249
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El Agente: An autonomous agent for quantum chemistry
2025 · Yunheng Zou, Austin H. Cheng, et al. · Matter · 108
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In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
2024 · Abdulrahman Aldossary, Jorge Arturo Campos‐Gonzalez‐Angulo, et al. · Advanced Materials · 91
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Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
2019 · Akshaya K. Das, Lars Urban, et al. · Journal of Chemical Theory and Computation · 70
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Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
2021 · Martí Gimferrer, Abdulrahman Aldossary, et al. · Journal of Chemical Theory and Computation · 50
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents
2026 · Bai, Jiaru, Aldossary, Abdulrahman, et al. · arXiv (Cornell University) · 22
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Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
2024 · Austin H. Cheng, Cher Tian Ser, et al. · Faraday Discussions · 22
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Chemical Bonding and the Role of Node-Induced Electron Confinement
2024 · Alistair J. Sterling, Daniel S. Levine, et al. · Journal of the American Chemical Society · 19
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Local Second-Order Møller–Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment
2023 · Zhenling Wang, Abdulrahman Aldossary, et al. · Journal of Chemical Theory and Computation · 18
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
2025 · Zhenling Wang, Kevin Ikeda, et al. · Journal of Chemical Theory and Computation · 16
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory
2023 · Zhenling Wang, Abdulrahman Aldossary, et al. · The Journal of Chemical Physics · 15
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Chemically motivated simulation problems are efficiently solvable on a quantum computer
2025 · Philipp Schleich, Lasse Bjørn Kristensen, et al. · Digital Discovery · 12
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
2023 · Abdulrahman Aldossary, Martí Gimferrer, et al. · The Journal of Physical Chemistry A · 11
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Enhanced Photoelectrocatalytic Performance of ZnO Nanowires for Green Hydrogen Production and Organic Pollutant Degradation
2025 · Nawal Al Abass, Talal F. Qahtan, et al. · Materials · 10
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Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis
2022 · Abdulrahman Aldossary, Martin Head-Gordon · The Journal of Chemical Physics · 9
Faster Algorithmic Quantum and Classical Simulations by Corrected Product Formulas
2026 · Mohsen Bagherimehrab, Luis Mantilla Calderón, et al. · PRX Quantum · 8
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
2026 · Thiede, Luca, Aldossary, Abdulrahman, et al. · arXiv (Cornell University) · 8
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Uncoupled fragment electric-field response functions: An accelerated model for the polarization energy in energy decomposition analysis of intermolecular interactions
2024 · Abdulrahman Aldossary, Hengyuan Shen, et al. · Chemical Physics Letters · 7
Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation
2024 · Tianyi Shi, Zhenling Wang, et al. · Journal of Chemical Theory and Computation · 7
Quantum Computing for Quantum Chemistry
2025 · Philipp Schleich, Luis Mantilla Calderón, et al. · ACS in focus · 6
Derivative Informed Learning of Exchange-Correlation Functionals
2026 · Eberhard, Eike S., Thiede, Luca A., et al. · arXiv (Cornell University) · 2
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MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties
2026 · Burger, Andreas, Thiede, Luca, et al. · arXiv (Cornell University) · 2
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Characterizing the interplay of 'σ-hole’ and ‘σ*' interactions in chalcogen bonding
2024 · Anthony Lara, Alistair Sterling, et al. · ChemRxiv · 1
Physics-Aligned Electronic Ground-State Learning Improves Generalization
2026 · Eberhard, Eike S., Kainz, Xaver, et al. · arXiv (Cornell University)
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Works count: 28
Citation count: 2,130
H-index: 12
I10-index: 15
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