Martin Head‐Gordon

Also affiliated with Lawrence Berkeley National Laboratory, Baker Hughes (United States), University of California System, Center for Theoretical Physics, NOAA Chemical Sciences Laboratory, Center for Theoretical Biological Physics, University of California, Berkeley

Physics and AstronomyChemistryMaterials Science

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 2%percentile

3.7Author DataRank

Indexed papers

1in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 1 indexed paper attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Digital Discovery(2022)10.1039/d2dd00008c

Top 6%

3.7DataRank

Top 6%134 citations

Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Kumar Das, Christopher J. Stein +8 more

Papers

Driven by 48 papers — median percentile 94. Top paper: “NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces”.

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Digital Discovery(2022)10.1039/d2dd00008c

Top 6%

3.7DataRank

Top 6%134 citations

Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Kumar Das, Christopher J. Stein +8 more

A fifth-order perturbation comparison of electron correlation theories

Chemical Physics Letters(1989)10.1016/s0009-2614(89)87395-6

N/A

1.4DataRank · unranked

8431 citations

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

Computational modeling predicts the stability of both Pd + and Pd 2+ ion-exchanged into H-CHA

Journal of Materials Chemistry A(2020)10.1039/d0ta11254b

N/A

0DataRank · unranked

36 citations

Martin Head‐Gordon, Alexis T. Bell, Jeroen Van der Mynsbrugge

The rupture mechanism of rubredoxin is more complex than previously thought

Chemical Science(2020)10.1039/d0sc02164d

N/A

0DataRank · unranked

5 citations

Andreas Dreuw, Martin Head‐Gordon, Tim Stauch, Maximilian Scheurer

Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

ChemRxiv(2020)10.26434/chemrxiv.11923176.v1

N/A

0DataRank · unranked

9 citations

Matthias Loipersberger, Diana A. Iovan, Peter T. Smith, Khetpakorn Chakarawet, Jeffrey R. Long +3 more

Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

ChemRxiv(2020)10.26434/chemrxiv.11923176

N/A

0DataRank · unranked

4 citations

Matthias Loipersberger, Diana A. Iovan, Peter T. Smith, Khetpakorn Chakarawet, Jeffrey R. Long +3 more

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

ChemRxiv(2020)10.26434/chemrxiv.13237373

N/A

0DataRank · unranked

3 citations

Martin Head‐Gordon, Alexis T. Bell, Jeroen Van der Mynsbrugge

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

ChemRxiv(2020)10.26434/chemrxiv.13237373.v1

N/A

0DataRank · unranked

2 citations

Martin Head‐Gordon, Alexis T. Bell, Jeroen Van der Mynsbrugge

Solvent Assisted Excited State Proton Transfer in Indigo Carmine Investigated by Two-Dimensional Electronic-Vibrational Spectroscopy

The 22nd International Conference on Ultrafast Phenomena 2020(2020)10.1364/up.2020.m4b.8

N/A

0DataRank · unranked

0 citations

James Shee, Eric A. Arsenault, Yusuke Yoneda, Katelyn Feuling, Martin Head‐Gordon +2 more

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

(2020)10.26434/chemrxiv.12136023.v1

N/A

0DataRank · unranked

0 citations

Andreas Dreuw, Martin Head‐Gordon, Tim Stauch, Maximilian Scheurer

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

ChemRxiv(2020)10.26434/chemrxiv.12136023

N/A

0DataRank · unranked

0 citations

Andreas Dreuw, Martin Head‐Gordon, Tim Stauch, Maximilian Scheurer

Regularized Second-Order Møller–Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost

The Journal of Physical Chemistry Letters(2021)10.1021/acs.jpclett.1c03468

N/A

0DataRank · unranked

83 citations

Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head‐Gordon, James Shee

Investigation of the modes of NO adsorption in Pd/H-CHA

Applied Catalysis B: Environmental(2021)10.1016/j.apcatb.2021.120992

N/A

0DataRank · unranked

36 citations

Jeroen Van der Mynsbrugge, Hassan Aljama, Trevor M. Lardinois, Rajamani Gounder, Martin Head‐Gordon +2 more

Controlled Single-Electron Transfer via Metal–Ligand Cooperativity Drives Divergent Nickel-Electrocatalyzed Radical Pathways

Journal of the American Chemical Society(2021)10.1021/jacs.1c01487

N/A

0DataRank · unranked

41 citations

Jeffrey S. Derrick, Matthias Loipersberger, Andrew Snider, Martin Head‐Gordon, Christopher J. Chang +2 more

Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects

Organometallics(2021)10.1021/acs.organomet.1c00218

N/A

0DataRank · unranked

13 citations

Diptarka Hait, Martin Head‐Gordon, T. Don Tilley, Ryan J. Witzke

Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow

Research Square(2021)10.21203/rs.3.rs-396201/v1

N/A

0DataRank · unranked

1 citations

Martin Head‐Gordon, Alexis T. Bell, Hassan Aljama

Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors

The Journal of Chemical Physics(2021)10.1063/5.0069177

N/A

0DataRank · unranked

0 citations

Xintian Feng, Leonardo A. Cunha, Jérôme F. Gonthier, Evgeny Epifanovsky, Martin Head‐Gordon +1 more

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

(2021)10.33774/chemrxiv-2021-4gqbq

N/A

0DataRank · unranked

0 citations

Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head‐Gordon, James Shee

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

ChemRxiv(2021)10.26434/chemrxiv-2021-4gqbq

N/A

0DataRank · unranked

0 citations

Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head‐Gordon, James Shee

Pathways for the Formation of C2+ Products under Alkaline Conditions during the Electrochemical Reduction of CO2

ACS Energy Letters(2022)10.1021/acsenergylett.2c00167

N/A

0DataRank · unranked

89 citations

Zhou Lin, Martin Head‐Gordon, Alexis T. Bell, Joseph A. Gauthier

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit

Journal of Chemical Theory and Computation(2022)10.1021/acs.jctc.2c00742

N/A

0DataRank · unranked

26 citations

Adam Rettig, Xintian Feng, Evgeny Epifanovsky, Martin Head‐Gordon, Joonho Lee

Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow

Nature Communications(2022)10.1038/s41467-022-29505-z

N/A

0DataRank · unranked

20 citations

Martin Head‐Gordon, Alexis T. Bell, Hassan Aljama

Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)‐Cyclobutadiene Complex

Angewandte Chemie International Edition(2022)10.1002/anie.202202019

N/A

0DataRank · unranked

18 citations

Tim K. Schramm, Matthias Loipersberger, Martin Head‐Gordon, F. Dean Toste, Zeng Rong Wong

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

ChemRxiv(2022)10.26434/chemrxiv-2021-60zjv-v3

N/A

0DataRank · unranked

1 citations

Justin J. Talbot, James Shee, Thorsten Ockelmann, Debasish Das Mahanta, Fabio Novelli +3 more

Caught in the act: Observation of the solvent response triggered by excited-state proton transfer in real time

ChemRxiv(2022)10.26434/chemrxiv-2021-60zjv-v2

N/A

0DataRank · unranked

0 citations

Thorsten Ockelmann, James Shee, Patrick Balzerowski, Debasish Das Mahanta, Fabio Novelli +3 more

Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory

ChemRxiv(2022)10.26434/chemrxiv-2022-rzmdx

N/A

0DataRank · unranked

0 citations

James Shee, Joonho Lee, Martin Head‐Gordon, Adam Rettig

The Energetic Origins of Pi–Pi Contacts in Proteins

Journal of the American Chemical Society(2023)10.1021/jacs.3c09198

N/A

0DataRank · unranked

52 citations

Meili Liu, Leila Pujal, Matthias Loipersberger, Maria Tsanai, Robert M. Vernon +5 more

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

Chemical Science(2023)10.1039/d3sc02516k

N/A

0DataRank · unranked

45 citations

Kevin J. Sung, K. Birgitta Whaley, Martin Head‐Gordon, James Shee, Mário Motta

Say NO to Optimization: A Nonorthogonal Quantum Eigensolver

PRX Quantum(2023)10.1103/prxquantum.4.030307

N/A

0DataRank · unranked

44 citations

Diptarka Hait, James Shee, Oskar Leimkuhler, William J. Huggins, Torin F. Stetina +3 more

Indolo[2,3-b]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries

Journal of the American Chemical Society(2023)10.1021/jacs.3c05210

N/A

0DataRank · unranked

26 citations

Ryan Walser-Kuntz, Jacob S. Tracy, Tim K. Schramm, James Shee, Martin Head‐Gordon +5 more

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

Chemical Science(2023)10.1039/d2sc07126f

N/A

0DataRank · unranked

24 citations

Justin J. Talbot, James Shee, Thorsten Ockelmann, Debasish Das Mahanta, Fabio Novelli +3 more

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

The Journal of Chemical Physics(2023)10.1063/5.0150033

N/A

0DataRank · unranked

25 citations

Martin Head‐Gordon, Kevin Carter-Fenk

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

The Journal of Chemical Physics(2023)10.1063/5.0174923

N/A

0DataRank · unranked

18 citations

James Shee, Martin Head‐Gordon, Kevin Carter-Fenk

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

The Journal of Chemical Physics(2023)10.1063/5.0152838

N/A

0DataRank · unranked

12 citations

Xintian Feng, Xiao Liu, Martin Head‐Gordon, Jiashu Liang

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.2c00933

N/A

0DataRank · unranked

16 citations

Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe +3 more

Excited-State Dynamics during Primary C–I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy

The Journal of Physical Chemistry A(2023)10.1021/acs.jpca.3c01414

N/A

0DataRank · unranked

15 citations

Kevin Carter-Fenk, Neil C. Cole-Filipiak, Paul E. Schrader, Mi’Kayla Word, Laura M. McCaslin +3 more

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

The Journal of Chemical Physics(2023)10.1063/5.0145130

N/A

0DataRank · unranked

8 citations

Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang +6 more

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

ChemRxiv(2023)10.26434/chemrxiv-2023-d1b3l

N/A

0DataRank · unranked

2 citations

Kevin J. Sung, K. Birgitta Whaley, Martin Head‐Gordon, James Shee, Mário Motta

Repartitioned Brillouin-Wigner Perturbation Theory with a Size-Consistent Second-Order Correlation Energy

arXiv (Cornell University)(2023)10.48550/arxiv.2303.06271

N/A

0DataRank · unranked

1 citations

Martin Head‐Gordon, Kevin Carter-Fenk

Femtosecond core-level spectroscopy reveals signatures of transient excited states in the photodissociation of Fe(CO)5

ChemRxiv(2023)10.26434/chemrxiv-2023-m1ggn-v2

N/A

0DataRank · unranked

1 citations

Juan E. Arias-Martinez, Kevin Carter-Fenk, Neil C. Cole-Filipiak, Paul E. Schrader, Laura M. McCaslin +3 more

Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction

ChemRxiv(2023)10.26434/chemrxiv-2023-cn8g7

N/A

0DataRank · unranked

1 citations

Nicodemo R. Ciccia, Yifan Guo, John F. Hartwig, Martin Head‐Gordon, Alistair J. Sterling

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

ChemRxiv(2023)10.26434/chemrxiv-2023-8ppnv

N/A

0DataRank · unranked

0 citations

Romit Chakraborty, Kurtis M. Carsch, Martin Head‐Gordon, Jeffrey R. Long, Jeffrey A. Reimer +1 more

Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory

arXiv (Cornell University)(2023)10.48550/arxiv.2309.01376

N/A

0DataRank · unranked

0 citations

James Shee, Martin Head‐Gordon, Kevin Carter-Fenk

Femtosecond core-level spectroscopy reveals signatures of transient excited states in the photodissociation of Fe(CO)5

ChemRxiv(2023)10.26434/chemrxiv-2023-m1ggn

N/A

0DataRank · unranked

0 citations

Juan E. Arias-Martinez, Kevin Carter-Fenk, Neil C. Cole-Filipiak, Paul E. Schrader, Laura M. McCaslin +3 more

Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions

Journal of the American Chemical Society(2025)10.1021/jacs.5c12699

N/A

0DataRank · unranked

3 citations

Richard Kang, Kevin Carter-Fenk, Kevin R. Wilson, Martin Head‐Gordon, Musahid Ahmed +1 more

Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes

Journal of the American Chemical Society(2025)10.1021/jacs.4c16027

N/A

0DataRank · unranked

3 citations

Tim K. Schramm, Martin Head‐Gordon, James Shee, F. Dean Toste, Hyung-Keun Chung

X-ray Thermometry Reveals that Glycerol Aerosols Spontaneously form Glasses

ChemRxiv(2025)10.26434/chemrxiv-2025-7bwnx

N/A

0DataRank · unranked

0 citations

Slavomír Nemšák, Sorren Warkander, Musahid Ahmed, Martin Head‐Gordon, Kevin Carter-Fenk

Metal–Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO 2 Reduction at Low Overpotentials

Journal of the American Chemical Society(2020)10.1021/jacs.0c10664

N/A

0DataRank · unranked

121 citations

Matthias Loipersberger, Ruchira Chatterjee, Diana A. Iovan, Peter T. Smith, Khetpakorn Chakarawet +5 more

Martin Head‐Gordon

Indexed papers

Top data-sharing exemplar

Papers