Martin Head‐Gordon

Pitzer College — United States

Physics and Astronomy · Physical Sciences

129h-index102.1kcitations1.0kworks5.02yr avg
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Research Topics

Advanced Chemical Physics Studies(535), Spectroscopy and Quantum Chemical Studies(288), Photochemistry and Electron Transfer Studies(136), Machine Learning in Materials Science(106), X-ray Diffraction in Crystallography(97)

Publications1.0k total

Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?
Journal of Chemical Theory and Computation·2026
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
ArXiv.org·2026Open Access
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
arXiv (Cornell University)·2026Open Access
Foundation models for atomistic simulation of chemistry and materials
Nature Reviews Chemistry·2026
Energetics of Non-covalent Interactions of Protein-Ligand Complexes for Drug Discovery
2026Open Access
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin–Wigner Perturbation Theory
The Journal of Physical Chemistry Letters·2026
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn–Sham Theory
Journal of Chemical Theory and Computation·2025
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals
Journal of Chemical Theory and Computation·2025· 3 citedOpen Access
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
arXiv (Cornell University)·2025Open Access
Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions
Journal of the American Chemical Society·2025Open Access
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits
Journal of Chemical Theory and Computation·2025· 3 cited
More Numerical Precision for Less Compute Cost: Optimizing a Local Correlation Algorithm for Second Order Møller–Plesset Theory and Comparing against Pair Natural Orbital Methods
Journal of Chemical Theory and Computation·2025· 2 cited
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn–Sham Theory
2025
Radical stabilization in organic flow batteries enabled by chirality
2025
The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning
The Journal of Chemical Physics·2025· 1 cited
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
Journal of Chemical Theory and Computation·2025· 4 cited
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?
Angewandte Chemie·2025· 1 citedOpen Access
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?
Angewandte Chemie International Edition·2025· 1 citedOpen Access
Optimized Auxiliary Functions for Robust Mitigation of Finite-Size Errors in Periodic Hybrid Density Functional Theory
Journal of Chemical Theory and Computation·2025
Atomic Origins of Roughness-Enhanced Multicarbon Selectivity in Copper-Catalyzed CO<sub>2</sub> Electroreduction
ACS Energy Letters·2025
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Frequent Co-authors

John A. Pople(12), Christopher A. White(6), Krishnan Raghavachari(5), Michael J. Frisch(5), Narbe Mardirossian(5), Rohini C. Lochan(4), Andreas Dreuw(4), So Hirata(4), Alexis T. Bell(4), Peter M. W. Gill(4), Yihan Shao(3), Yousung Jung(3), Christian Ochsenfeld(3), Robert A. DiStasio(3), Anthony D. Dutoi(3), Anna I. Krylov(3), Teresa Head‐Gordon(3), Benny G. Johnson(3), Gary W. Trucks(2), Jeng‐Da Chai(2)