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Theoretical and Computational Chemistry

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Abdulrahman Aldossary

5 results in Authors: Abdulrahman Aldossary

Theoretical and Computational Chemistry

In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-Garcia, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alan Aspuru-Guzik

Version 2 posted 02 May 2024

1,891

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Theoretical and Computational Chemistry

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

Version 1 posted 28 November 2022

290

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Theoretical and Computational Chemistry

Non-iterative Method for Constructing Valence Antibonding Molecular Orbitals and a Molecule-adapted Minimum Basis.

Abdulrahman Aldossary, Martin Head-Gordon

Version 1 posted 23 June 2022

317

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Theoretical and Computational Chemistry

Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions

Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon

Version 1 posted 28 November 2022

863

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Theoretical and Computational Chemistry

Chemical bonding and the role of node-induced electron confinement

Alistair J. Sterling, Daniel S. Levine, Abdulrahman Aldossary, Martin Head-Gordon

Version 1 posted 26 September 2023

1,068

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