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Martin Head‐Gordon

University of California System

130H-index
1.0KPaper Count
10.3WCitation Count
Published Papers 413
Publication Date
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An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-01
err0
PREAI
errShen, Yao; Wang, Zhenling; Dittmer, Linus Bjarne; Clark, Ainsley M.; Carter-Fenk, Kevin; Head-Gordon, Martin
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Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems
errJournal of Computational Chemistry
IF4.8
err2026-03-10
err0
errOAAI
errSiyavash Moradi; Rebecca Tomann; Martin Head-Gordon; Christopher J. Stein
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Foundation models for atomistic simulation of chemistry and materials
errNature Reviews Chemistry
IF51.7
err2026-02-11
err0
PREAI
errEric C.-Y. Yuan; Yunsheng Liu; Junmin Chen; Peichen Zhong; Sanjeev Raja; Tobias Kreiman; Santiago Vargas; Wenbin Xu; Martin Head-Gordon; Chao Yang; Samuel M. Blau; Bingqing Cheng; Aditi Krishnapriyan; Teresa Head-Gordon
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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?
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-01
err0
PREAI
errShen, Hengyuan; Head-Gordon, Martin
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errSave
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2026-01-01
err0
PREAI
errWang, Zhenling; Shen, Yao; Head-Gordon, Martin
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errSave
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errLing, Haobo; Shen, Hengyuan; Zhang, Zeyi; Head-Gordon, Martin
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Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions
errJournal of the American Chemical Society
IF15.6
err2025-11-24
err0
errOAAI
errPyeongeun Kim; Richard Kang; Kevin Carter-Fenk; Kevin R. Wilson; Martin Head-Gordon; Musahid Ahmed
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Beyond real: Alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
errChem. Sci.
IF7.4
err2025-11-06
err0
errOAAI
errNikolay V. Tkachenko; Hang Ren; Wendy M. Billings; Rebecca Tomann; Birgitta Whaley; Martin P. Head-Gordon
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errSave
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errAlexeev, Yuri; Batista, Victor S.; Bauman, Nicholas; Bertels, Luke; Claudino, Daniel; Dutta, Rishab; Gagliardi, Laura; Godwin, Scott; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Ang; Liu, Chenxu; Liu, Junyu; Liu, Ping; Garcia-Lastra, Juan M.; Mejia-Rodriguez, Daniel; Mueller, Karl; Otten, Matthew; Peng, Bo; Raugas, Mark; Reiher, Markus; Rigor, Paul; Shaw, Wendy J.; Van Schilfgaarde, Mark; Vegge, Tejs; Zhang, Yu; Zheng, Muqing; Zhu, Linghua
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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
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err1
PREAI
errWang, Zhenling; Ling, Haobo; Shi, Tianyi; Shen, Yao; Wang, Zhe; Liu, Yang; Li, Xiaoye S.; Head-Gordon, Martin
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errSave
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
errJournal of Chemical Theory and Computation
IF5.5
err2025-09-15
err0
PREAI
errHengyuan Shen; Nicola Bogo; Christopher J. Stein; Martin Head-Gordon
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Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?
errAngewandte Chemie International Edition
IF16.9
err2025-09-13
err0
errOAAI
errRuoqi Zhao; Hengyuan Shen; R. Allen LaCour; Joseph P. Heindel; Martin Head-Gordon; Teresa Head-Gordon
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errSave
An improved guess for the variational calculation of charge-transfer excitations in large systems
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-10
err0
errOAAI
errNicola Bogo; Zeyi Zhang; Martin Head-Gordon; Christopher J. Stein
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errSave
Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture
errJournal of the American Chemical Society
IF15.6
err2025-07-10
err0
errOAAI
errShuoyan Xiong; Alistair J. Sterling; Nikolay V. Tkachenko; Rhea-Donna Reyes; Hsinhan Tsai; Jaeheon Lee; Yu Chen; Yang Wang; Matthew N. Dods; David Lu; Ziting Zhu; Jonas Börgel; Jeong Won Kim; Abigail J. Schmeiser; Junyang Meng; Hiroyasu Furukawa; Aaron W. Peters; Bryan D. McCloskey; Jeffrey A. Reimer; Simon C. Weston; Martin Head-Gordon; Jeffrey R. Long
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errSave
Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-07
err0
PREAI
errZhenling Wang; Tianyi Shi; Weiliang Luo; Heather J. Kulik; Yang Liu; Xiaoye S. Li; Martin Head-Gordon
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The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-09
err0
PREAI
errLaqua, Henryk; Dittmer, Linus Bjarne; Head-Gordon, Martin
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An ab-initio study of two-dimensional MSeO3 (M = Ru, Rh, Pd and Pt) with high Neel-temperature intrinsic antiferromagnetism, negative Poisson's ratio and photocatalytic properties
errINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
IF8.3
err2025-04-01
err0
PREAI
errLong, De-Bing; Sun, Yuanke; Wang, Xiaolin; You, Chaosheng; Zou, Ranfeng; Yin, Teng; Chen, Yingying; Tkachenko, Nikolay V.; Head-Gordon, Martin; Peng, Shan
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Real-time propagation of adaptive sampling selected configuration interaction wave functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-28
err0
PREAI
errShee, Avijit; Huang, Zhen; Head-Gordon, Martin; Whaley, K. Birgitta
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Repartitioning the Hamiltonian in many-body second-order Brillouin-Wigner perturbation theory: Uncovering new size-consistent models
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-04
err0
PREAI
errDittmer, Linus Bjarne; Head-Gordon, Martin
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errSave
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-01-21
err0
errOAAI
errHeindel, Joseph P.; Kim, Lukas; Head-Gordon, Martin; Head-Gordon, Teresa
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Research Directions

No research directions
Co-authors
Cooperation Journals
J
Jens K. Nørskov
H-index: 221 · Papers: 892
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
W
William A. Goddard
H-index: 184 · Papers: 2.4K
J
John F. Hartwig
H-index: 172 · Papers: 1.1K
J
Jeffrey R. Long
H-index: 148 · Papers: 1.1K
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