Martin Head‐Gordon

102.7k total citations · 33 hit papers
684 papers, 77.7k citations indexed

About

Martin Head‐Gordon is a scholar working on Atomic and Molecular Physics, and Optics, Materials Chemistry and Physical and Theoretical Chemistry. According to data from OpenAlex, Martin Head‐Gordon has authored 684 papers receiving a total of 77.7k indexed citations (citations by other indexed papers that have themselves been cited), including 509 papers in Atomic and Molecular Physics, and Optics, 166 papers in Materials Chemistry and 165 papers in Physical and Theoretical Chemistry. Recurrent topics in Martin Head‐Gordon's work include Advanced Chemical Physics Studies (447 papers), Spectroscopy and Quantum Chemical Studies (236 papers) and Photochemistry and Electron Transfer Studies (108 papers). Martin Head‐Gordon is often cited by papers focused on Advanced Chemical Physics Studies (447 papers), Spectroscopy and Quantum Chemical Studies (236 papers) and Photochemistry and Electron Transfer Studies (108 papers). Martin Head‐Gordon collaborates with scholars based in United States, Germany and Poland. Martin Head‐Gordon's co-authors include John A. Pople, Krishnan Raghavachari, Andreas Dreuw, Michael J. Frisch, Narbe Mardirossian, Gary W. Trucks, Jeng‐Da Chai, Alexis T. Bell, So Hirata and Teresa Head‐Gordon and has published in prestigious journals such as Science, Chemical Reviews and Proceedings of the National Academy of Sciences.

In The Last Decade

Martin Head‐Gordon

673 papers receiving 76.5k citations

Hit Papers

A fifth-order perturbatio... 1987 2026 2000 2013 1989 1987 2008 1988 2005 2.0k 4.0k 6.0k
What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

  1. A fifth-order perturbation comparison of electron correlation theories
    1989 7.4k citations Martin Head‐Gordon et al. profile →
  2. Quadratic configuration interaction. A general technique for determining electron correlation energies
    1987 4.1k citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  3. Systematic optimization of long-range corrected hybrid density functionals
    2008 3.2k citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  4. MP2 energy evaluation by direct methods
    1988 2.5k citations Martin Head‐Gordon et al. profile →
  5. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
    2005 2.3k citations Martin Head‐Gordon et al. profile →
  6. Toward a systematic molecular orbital theory for excited states
    1992 2.2k citations Martin Head‐Gordon et al. profile →
  7. Time-dependent density functional theory within the Tamm–Dancoff approximation
    1999 1.8k citations Martin Head‐Gordon et al. profile →
  8. A direct MP2 gradient method
    1990 1.6k citations Martin Head‐Gordon et al. profile →
  9. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
    2017 1.6k citations Martin Head‐Gordon et al. Molecular Physics profile →
  10. Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
    2004 1.5k citations Martin Head‐Gordon et al. Journal of the American Chemical Society profile →
  11. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
    2003 1.3k citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  12. Gaussian-1 theory: A general procedure for prediction of molecular energies
    1989 1.3k citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  13. Semi-direct algorithms for the MP2 energy and gradient
    1990 1.2k citations Martin Head‐Gordon et al. profile →
  14. Current Status of the AMOEBA Polarizable Force Field
    2010 1.1k citations Martin Head‐Gordon, Teresa Head‐Gordon et al. profile →
  15. ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
    2016 845 citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  16. Simulated Quantum Computation of Molecular Energies
    2005 835 citations Martin Head‐Gordon et al. profile →
  17. Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
    1994 821 citations Martin Head‐Gordon, Teresa Head‐Gordon profile →
  18. Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
    2018 790 citations Alexis T. Bell, Martin Head‐Gordon et al. profile →
  19. ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
    2013 718 citations Martin Head‐Gordon et al. Physical Chemistry Chemical Physics profile →
  20. Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
    2016 599 citations Alexis T. Bell, Martin Head‐Gordon et al. The Journal of Physical Chemistry Letters profile →
  21. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
    1994 587 citations Martin Head‐Gordon, Timothy J. Lee et al. profile →
  22. The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
    2003 584 citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  23. Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth
    2018 534 citations Martin Head‐Gordon, Paul E. Schrader et al. profile →
  24. Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
    2007 507 citations Alexis T. Bell, Martin Head‐Gordon et al. profile →
  25. Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
    2004 491 citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  26. Size-consistent Brueckner theory limited to double substitutions
    1989 460 citations Martin Head‐Gordon et al. profile →
  27. Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
    2002 414 citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  28. How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
    2016 381 citations Martin Head‐Gordon et al. Journal of Chemical Theory and Computation profile →
  29. A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
    1988 352 citations Martin Head‐Gordon et al. The Journal of Chemical Physics profile →
  30. Theoretical study of blocked glycine and alanine peptide analogs
    1991 314 citations Teresa Head‐Gordon, Martin Head‐Gordon et al. Journal of the American Chemical Society profile →
  31. Generalized Unitary Coupled Cluster Wave functions for Quantum Computation
    2018 293 citations Martin Head‐Gordon et al. Journal of Chemical Theory and Computation profile →
  32. Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order
    1990 279 citations Martin Head‐Gordon et al. profile →
  33. Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst
    2018 239 citations Martin Head‐Gordon et al. profile →

Author Peers

Peers are selected by citation overlap in the author's most active subfields. citations · hero ref

Author Last Decade Papers Cites
Martin Head‐Gordon 43.2k 21.8k 16.7k 15.0k 13.4k 684 77.7k
Michael J. Frisch 31.0k 0.7× 20.9k 1.0× 17.7k 1.1× 28.4k 1.9× 16.8k 1.3× 280 81.5k
Vincenzo Barone 28.3k 0.7× 24.4k 1.1× 20.5k 1.2× 29.1k 1.9× 17.1k 1.3× 904 87.2k
Larry A. Curtiss 21.7k 0.5× 21.9k 1.0× 10.4k 0.6× 21.7k 1.4× 8.3k 0.6× 497 72.8k
Henry F. Schaefer 42.4k 1.0× 11.9k 0.5× 12.3k 0.7× 21.3k 1.4× 17.1k 1.3× 1.7k 69.5k
Mark S. Gordon 25.2k 0.6× 14.4k 0.7× 11.1k 0.7× 16.3k 1.1× 10.0k 0.7× 572 54.6k
Thom H. Dunning 56.8k 1.3× 16.0k 0.7× 15.8k 1.0× 15.6k 1.0× 24.1k 1.8× 173 80.7k
Krishnan Raghavachari 29.6k 0.7× 18.1k 0.8× 7.5k 0.5× 16.9k 1.1× 9.5k 0.7× 401 52.6k
Yan Zhao 16.5k 0.4× 22.0k 1.0× 10.1k 0.6× 26.1k 1.7× 7.0k 0.5× 601 74.4k
Chengteh Lee 23.5k 0.5× 27.7k 1.3× 15.2k 0.9× 35.5k 2.4× 13.1k 1.0× 26 90.2k
Reinhart Ahlrichs 27.8k 0.6× 30.2k 1.4× 14.9k 0.9× 31.6k 2.1× 12.1k 0.9× 324 91.0k

Countries citing papers authored by Martin Head‐Gordon

Since Specialization
Citations

This map shows the geographic impact of Martin Head‐Gordon's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Martin Head‐Gordon with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Martin Head‐Gordon more than expected).

Fields of papers citing papers by Martin Head‐Gordon

Since Specialization
Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Martin Head‐Gordon. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Martin Head‐Gordon. The network helps show where Martin Head‐Gordon may publish in the future.

Co-authorship network of co-authors of Martin Head‐Gordon

This figure shows the co-authorship network connecting the top 25 collaborators of Martin Head‐Gordon. A scholar is included among the top collaborators of Martin Head‐Gordon based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Martin Head‐Gordon. Martin Head‐Gordon is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

20 of 20 papers shown
1.
Head‐Gordon, Martin, et al.. (2025). An improved guess for the variational calculation of charge-transfer excitations in large systems. Physical Chemistry Chemical Physics. 27(33). 17533–17547.
2.
Tkachenko, Nikolay V. & Martin Head‐Gordon. (2024). Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model. Journal of Chemical Theory and Computation. 20(21). 9741–9753. 7 indexed citations
3.
Carter-Fenk, Kevin, Neil C. Cole-Filipiak, Paul E. Schrader, et al.. (2024). Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO) 5. Journal of the American Chemical Society. 146(32). 22711–22723. 5 indexed citations
4.
Chakraborty, Romit, Kurtis M. Carsch, Henry Z. H. Jiang, et al.. (2024). Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges. Physical Chemistry Chemical Physics. 26(8). 6490–6511. 10 indexed citations
5.
6.
7.
Li, Wan‐Lu, Kaixuan Chen, Elliot Rossomme, Martin Head‐Gordon, & Teresa Head‐Gordon. (2023). Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections. Chemical Science. 14(39). 10934–10943. 3 indexed citations
8.
Leonhardt, Branden E., et al.. (2023). Experimental and Theoretical Evidence for Distorted Tetrahedral ≡Ti–OH Sites Supported on Amorphous Silica and Their Effect on the Adsorption of Polar Molecules. The Journal of Physical Chemistry C. 128(1). 129–145. 5 indexed citations
9.
10.
Derrick, Jeffrey S., Matthias Loipersberger, Sepand K. Nistanaki, et al.. (2022). Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO 2 Reduction Catalyzed by Iron Porphyrins. Journal of the American Chemical Society. 144(26). 11656–11663. 86 indexed citations
11.
Gauthier, Joseph A., Joakim Halldin Stenlid, Frank Abild‐Pedersen, Martin Head‐Gordon, & Alexis T. Bell. (2021). The Role of Roughening to Enhance Selectivity to C2+ Products during CO2 Electroreduction on Copper. ACS Energy Letters. 6(9). 3252–3260. 64 indexed citations
12.
Derrick, Jeffrey S., Matthias Loipersberger, Ruchira Chatterjee, et al.. (2020). Metal–Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO 2 Reduction at Low Overpotentials. Journal of the American Chemical Society. 142(48). 20489–20501. 101 indexed citations
13.
Mao, Yuezhi, Matthias Loipersberger, Jeffrey S. Derrick, et al.. (2020). Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts. Chemical Science. 12(4). 1398–1414. 51 indexed citations
14.
Mynsbrugge, Jeroen Van der, Martin Head‐Gordon, & Alexis T. Bell. (2020). Computational modeling predicts the stability of both Pd + and Pd 2+ ion-exchanged into H-CHA. Journal of Materials Chemistry A. 9(4). 2161–2174. 29 indexed citations
15.
Hait, Diptarka, et al.. (2019). Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases. Angewandte Chemie International Edition. 58(34). 11841–11845. 43 indexed citations
16.
Hait, Diptarka, Adam Rettig, & Martin Head‐Gordon. (2019). Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2. The Journal of Chemical Physics. 150(9). 94115–94115. 24 indexed citations
17.
Lehtola, Susi, John Parkhill, & Martin Head‐Gordon. (2018). Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes. eScholarship (California Digital Library). 22 indexed citations
18.
Hait, Diptarka & Martin Head‐Gordon. (2018). Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number. The Journal of Physical Chemistry Letters. 9(21). 6280–6288. 84 indexed citations
19.
Stein, Tamar, Biswajit Bandyopadhyay, Tyler P. Troy, et al.. (2017). Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation. Proceedings of the National Academy of Sciences. 114(21). E4125–E4133. 23 indexed citations
20.

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