Martin Head‐Gordon

1. ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
   2016/06/07 by Narbe Mardirossian, Martin Head-Gordon, Martin Head‐Gordon · 92 citations
   Materials Science · Engineering · #Graphene research and applications #Bone Tissue Engineering Materials #Boron and Carbon Nanomaterials Research
2. Simulated Quantum Computation of Molecular Energies
   2005/09/08 by Alán Aspuru‐Guzik, Anthony D. Dutoi, Peter J. Love +1 · 1 voice · 60 citations
   Computer Science · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum-Dot Cellular Automata
3. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
   2017/06/21 by Narbe Mardirossian, Martin Head-Gordon, Martin Head‐Gordon · 58 citations
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Molecular spectroscopy and chirality #History and advancements in chemistry
4. Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
   2018/09/14 by Norm M. Tubman, Tubman, Norm M., Carlos Mejuto-Zaera +21 · 16 citations
   Computer Science · Engineering · Physics and Astronomy · #Advancements in Semiconductor Devices and Circuit Design #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Neural Networks and Reservoir Computing #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Strongly Correlated Electrons (cond-mat.str-el)
5. NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
   2021/08/06 by Mojtaba Haghighatlari, Jie Li, Haghighatlari, Mojtaba +23 · 13 citations
   Chemistry · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Various Chemistry Research Topics
6. Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
   2021/03/15 by Katherine Klymko, Klymko, Katherine, Carlos Mejuto-Zaera +21 · 10 citations
   Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum many-body systems #Spectroscopy and Quantum Chemical Studies
7. Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors
   2023/12/04 by Nishad Maskara, Maskara, Nishad, Stefan Ostermann +21 · 8 citations
   Computer Science · Engineering · Physics and Astronomy · #Advanced Memory and Neural Computing #Atomic Physics (physics.atom-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Strongly Correlated Electrons (cond-mat.str-el)
8. Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver
   2022/05/18 by Unpil Baek, Diptarka Hait, Baek, Unpil +13 · 5 citations
   Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum and electron transport phenomena
9. A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
   2019/05/31 by Shuai Liu, Liu, Shuai, Jie Li +15 · 3 citations
   Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Molecular spectroscopy and chirality
10. 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
    2022/07/19 by Joonho Lee, Lee, Joonho, Adam Rettig +7 · 5 citations
    Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electromagnetic Scattering and Analysis #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena #X-ray Diffraction in Crystallography
11. Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
    2023/06/14 by Jie Li, Li, Jie, Jiashu Liang +13 · 3 citations
    Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Molecular spectroscopy and chirality
12. Foundation Models for Atomistic Simulation of Chemistry and Materials
    2025/03/13 by Eric Chung‐Yueh Yuan, Yunsheng Liu, Yuan, Eric C. -Y. +25 · 9 citations
    Chemistry · Engineering · Materials Science · #Advanced Materials Characterization Techniques #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Radioactive element chemistry and processing
13. A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
    2025/06/24 by Yuri Alexeev, Victor S. Batista, Alexeev, Yuri +57 · 11 citations
    Computer Science · #Quantum Computing Algorithms and Architecture #Quantum-Dot Cellular Automata #Quantum Information and Cryptography
14. Earth Mover's Distance as a metric to evaluate the extent of charge transfer in excitations using discretized real-space densities
    2023/08/15 by Zhe Wang, Wang, Zhe, Jiashu Liang +3 · 1 citation
    Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electrochemical Analysis and Applications #FOS: Physical sciences #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies
15. Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes
    2025/01/02 by Hyung-Keun Chung, Tim K. Schramm, Martin Head‐Gordon +2 · 1 voice · 1 citation
    Engineering · Energy · #Advanced battery technologies research #Perovskite Materials and Applications #Electrocatalysts for Energy Conversion
16. The Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry
    2023/08/24 by Brad Ganoe, Martin Head‐Gordon, Ganoe, Brad +1 · 1 citation
    Physics and Astronomy · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Atomic and Molecular Physics
17. Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models
    2025/02/04 by Linus Bjarne Dittmer, Martin Head‐Gordon · 1 voice · 2 citations
    Physics and Astronomy · Engineering · #Spectroscopy and Quantum Chemical Studies #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures
18. Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Moller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
    2025/01/21 by Zhenling Wang, Kevin Ikeda, Hengyuan Shen +5 · 1 voice · 1 citation
    Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Spectroscopy and Quantum Chemical Studies