World's Best Scientists 2026 revealed!
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Chemistry
USA
2026

D-Index & Metrics

Chemistry

D-Index
140
Citations
130927
World Ranking
204
National Ranking
97

Research.com Recognitions

  • 2026 - Research.com Chemistry in United States Leader Award
  • 2025 - Research.com Chemistry in United States Leader Award
  • 2019 - Fellow of the Royal Society, United Kingdom
  • 2015 - Member of the National Academy of Sciences
  • 2012 - Fellow of the American Chemical Society
  • 2011 - Fellow of the American Academy of Arts and Sciences
  • 1995 - Hellman Fellow
  • 1995 - Fellow of Alfred P. Sloan Foundation

Overview

Martin Head-Gordon is affiliated with the University of California, Berkeley, in the United States. Their research spans multiple fields with a focus on physics, chemistry, and materials science. The scientist's work is also contributed extensively to subfields such as atomic and molecular physics and optics, materials chemistry, physical and theoretical chemistry, renewable energy, sustainability and the environment, and inorganic chemistry.

Their research topics cover a diverse range of scientific studies including advanced chemical physics studies, spectroscopy and quantum chemical studies, x-ray diffraction in crystallography, photochemistry and electron transfer studies, crystallization and solubility studies, machine learning applications in materials science, and CO2 reduction techniques and catalysts.

Several recent papers highlight the scientist's ongoing contributions to chemical theory and computational chemistry. These include:

  • "Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory," 2020, Journal of Chemical Theory and Computation
  • "Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method," 2020, Journal of Chemical Theory and Computation
  • "Orbital Optimized Density Functional Theory for Electronic Excited States," 2021, The Journal of Physical Chemistry Letters
  • "Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework," 2021, Journal of the American Chemical Society
  • "CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method," 2020, Journal of Chemical Theory and Computation

The scientist frequently collaborates with several coauthors, some of the most common partners being Diptarka Hait, Matthias Loipersberger, Alexis T. Bell, Teresa Head-Gordon, and Jeffrey R. Long.

Their research output has been prominently published across key scientific venues with a high number of contributions to arXiv (Cornell University), Journal of Chemical Theory and Computation, The Cambridge Structural Database, Journal of the American Chemical Society, and The Journal of Chemical Physics.

Martin Head-Gordon's work has been recognized with multiple awards and honors over the years including being named a Fellow of the Royal Society (United Kingdom) in 2019, election to the National Academy of Sciences in 2015, Fellow of the American Chemical Society in 2012, Fellow of the American Academy of Arts and Sciences in 2011, and earlier recognitions such as Fellow of Alfred P. Sloan Foundation and Hellman Fellow in 1995.

Best Publications

  • Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

    Jeng-Da Chai;Martin Head-Gordon

  • A fifth-order perturbation comparison of electron correlation theories

    Krishnan Raghavachari;Gary W. Trucks;John A. Pople;Martin Head-Gordon

  • Quadratic configuration interaction. A general technique for determining electron correlation energies

    John A. Pople;Martin Head‐Gordon;Krishnan Raghavachari

  • Systematic optimization of long-range corrected hybrid density functionals.

    Jeng-Da Chai;Martin Head-Gordon

  • MP2 energy evaluation by direct methods

    Martin Head-Gordon;John A. Pople;Michael J. Frisch

  • Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  • Advances in methods and algorithms in a modern quantum chemistry program package

    Yihan Shao;Laszlo Fusti Molnar;Yousung Jung;Jörg Kussmann

  • Single-reference ab initio methods for the calculation of excited states of large molecules.

    Andreas Dreuw;Martin Head-Gordon

  • Toward a systematic molecular orbital theory for excited states

    James B. Foresman;Martin Head-Gordon;John A. Pople;Michael J. Frisch

  • Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.

    and Andreas Dreuw;Martin Head-Gordon‡

  • Time-dependent density functional theory within the Tamm–Dancoff approximation

    So Hirata;Martin Head-Gordon

  • Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

    Narbe Mardirossian;Martin Head-Gordon

  • A direct MP2 gradient method

    Michael J. Frisch;Martin Head-Gordon;John A. Pople

  • Gaussian‐1 theory: A general procedure for prediction of molecular energies

    John A. Pople;Martin Head‐Gordon;Douglas J. Fox;Krishnan Raghavachari

  • Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

    Andreas Dreuw;Jennifer L. Weisman;Martin Head-Gordon

  • Simulated quantum computation of molecular energies.

    Alan Aspuru-Guzik;Alan Aspuru-Guzik;Alan Aspuru-Guzik;Anthony Dutoi;Anthony Dutoi;Anthony Dutoi;Peter John Love;Peter John Love;Peter John Love;Martin Head-Gordon;Martin Head-Gordon;Martin Head-Gordon

  • Semi-direct algorithms for the MP2 energy and gradient

    Michael J. Frisch;Martin Head-Gordon;John A. Pople

  • Current Status of the AMOEBA Polarizable Force Field

    Jay W. Ponder;Chuanjie Wu;Pengyu Ren;Vijay S. Pande

  • Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  • ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation.

    Narbe Mardirossian;Martin Head-Gordon;Martin Head-Gordon

  • Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer

    Martin Head-Gordon;Teresa Head-Gordon

  • A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

    Fenglai Liu;Zhengting Gan;Yihan Shao;Chao-Ping Hsu

Frequent Co-Authors

Alexis T. Bell
Alexis T. Bell University of California, Berkeley
Teresa Head-Gordon
Teresa Head-Gordon University of California, Berkeley
Yihan Shao
Yihan Shao University of Oklahoma
Timothy J. Lee
Timothy J. Lee Ames Research Center
Jeffrey R. Long
Jeffrey R. Long Lawrence Berkeley National Laboratory
Yousung Jung
Yousung Jung Seoul National University
Andreas Dreuw
Andreas Dreuw Heidelberg University
So Hirata
So Hirata University of Illinois at Urbana-Champaign
Anna I. Krylov
Anna I. Krylov University of Southern California

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