Martin Head-Gordon (M P Head-Gordon)

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 184

Top Venues

Journal of chemical theory and computation

Journal of the American Chemical Society

The journal of physical chemistry letters

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Romit Chakraborty, Justin J Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis M Carsch, Henry Z H Jiang, Hiroyasu Furukawa, Jeffrey R Long, Martin Head-Gordon
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Richard Kang, Yang Zhao, Diptarka Hait, Joseph A Gauthier, Paul Andrew Kempler, Kira A Thurman, Shannon W Boettcher, Martin Head-Gordon
Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments. Chemical science 15 (13) (2024)
Alistair J Sterling, Daniel S Levine, Abdulrahman Aldossary, Martin Head-Gordon
Chemical Bonding and the Role of Node-Induced Electron Confinement. Journal of the American Chemical Society (2024)
Kurtis M Carsch, Adrian J Huang, Matthew N Dods, Surya T Parker, Rachel C Rohde, Henry Z H Jiang, Yuto Yabuuchi, Sarah L Karstens, Hyunchul Kwon, Romit Chakraborty, Karen C Bustillo, Katie R Meihaus, Hiroyasu Furukawa, Andrew M Minor, Martin Head-Gordon, Jeffrey R Long
Selective Adsorption of Oxygen from Humid Air in a Metal-Organic Framework with Trigonal Pyramidal Copper(I) Sites. Journal of the American Chemical Society 146 (5) (2024)
Jakob C Dahl, Ethan B Curling, Matthias Loipersberger, Jason J Calvin, Martin Head-Gordon, Emory M Chan, Armand Paul Alivisatos
Precursor Chemistry of Lead Bromide Perovskite Nanocrystals. ACS nano 18 (33) (2024)
Romit Chakraborty, Justin J Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis M Carsch, Henry Z H Jiang, Hiroyasu Furukawa, Jeffrey R Long, Martin Head-Gordon
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges. Physical chemistry chemical physics : PCCP (2024)
Yuto Yabuuchi, Hiroyasu Furukawa, Kurtis M Carsch, Ryan A Klein, Nikolay V Tkachenko, Adrian J Huang, Yongqiang Cheng, Keith M Taddei, Eric C Novak, Craig M Brown, Martin Head-Gordon, Jeffrey R Long
Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage. Journal of the American Chemical Society 146 (32) (2024)
Yuto Yabuuchi, Hiroyasu Furukawa, Kurtis M Carsch, Ryan A Klein, Nikolay V Tkachenko, Adrian J Huang, Yongqiang Cheng, Keith M Taddei, Eric C Novak, Craig M Brown, Martin Head-Gordon, Jeffrey R Long
Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage. Journal of the American Chemical Society 146 (32) (2024)
Liping Liu, Qiang Xu, Leonardo A Cunha, Hongliang Xin, Martin Head-Gordon, Jin Qian
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures. Journal of chemical theory and computation (2024)
Siyavash Moradi, Rebecca Tomann, Josie Hendrix, Martin Head-Gordon, Christopher J Stein
Spin parameter optimization for spin-polarized extended tight-binding methods. Journal of computational chemistry (2024)
Liping Liu, Qiang Xu, Leonardo A Cunha, Hongliang Xin, Martin Head-Gordon, Jin Qian
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures. Journal of chemical theory and computation 20 (14) (2024)
Romit Chakraborty, Justin J Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis M Carsch, Henry Z H Jiang, Hiroyasu Furukawa, Jeffrey R Long, Martin Head-Gordon
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Hengyuan Shen, Martin Head-Gordon
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis. The journal of physical chemistry. A 128 (26) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation 20 (5) (2024)
Alistair J Sterling, Nicodemo R Ciccia, Yifan Guo, John F Hartwig, Martin Head-Gordon
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation Reaction. Journal of the American Chemical Society 146 (9) (2024)
Juan E Arias-Martinez, Hamlin Wu, Martin Head-Gordon
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone. Journal of chemical theory and computation 20 (2) (2024)
Juan E Arias-Martinez, Hamlin Wu, Martin Head-Gordon
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone. Journal of chemical theory and computation (2024)
Tianyi Shi, Zhenling Wang, Abdulrahman Aldossary, Yang Liu, Xiaoye S Li, Martin Head-Gordon
Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation. Journal of chemical theory and computation (2024)
Richard Kang, Yang Zhao, Diptarka Hait, Joseph A Gauthier, Paul Andrew Kempler, Kira A Thurman, Shannon W Boettcher, Martin Head-Gordon
Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments. Chemical science 15 (13) (2024)
Jan Troß, Juan E Arias-Martinez, Kevin Carter-Fenk, Neil C Cole-Filipiak, Paul Schrader, Laura M McCaslin, Martin Head-Gordon, Krupa Ramasesha
Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO) 5 . Journal of the American Chemical Society (2024)
Hengyuan Shen, Martin Head-Gordon
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis. The journal of physical chemistry. A (2024)
Liping Liu, Qiang Xu, Leonardo A Cunha, Hongliang Xin, Martin Head-Gordon, Jin Qian
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures. Journal of chemical theory and computation 20 (14) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation (2024)
Alistair J Sterling, Nicodemo R Ciccia, Yifan Guo, John F Hartwig, Martin Head-Gordon
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation Reaction. Journal of the American Chemical Society (2024)
Kurtis M Carsch, Adrian J Huang, Matthew N Dods, Surya T Parker, Rachel C Rohde, Henry Z H Jiang, Yuto Yabuuchi, Sarah L Karstens, Hyunchul Kwon, Romit Chakraborty, Karen C Bustillo, Katie R Meihaus, Hiroyasu Furukawa, Andrew M Minor, Martin Head-Gordon, Jeffrey R Long
Selective Adsorption of Oxygen from Humid Air in a Metal-Organic Framework with Trigonal Pyramidal Copper(I) Sites. Journal of the American Chemical Society 146 (5) (2024)
Romit Chakraborty, Justin J Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis M Carsch, Henry Z H Jiang, Hiroyasu Furukawa, Jeffrey R Long, Martin Head-Gordon
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges. Physical chemistry chemical physics : PCCP (2024)
Jakob C Dahl, Ethan B Curling, Matthias Loipersberger, Jason J Calvin, Martin Head-Gordon, Emory M Chan, Armand Paul Alivisatos
Precursor Chemistry of Lead Bromide Perovskite Nanocrystals. ACS nano (2024)
Liping Liu, Qiang Xu, Leonardo A Cunha, Hongliang Xin, Martin Head-Gordon, Jin Qian
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures. Journal of chemical theory and computation 20 (14) (2024)
Kurtis M Carsch, Adrian J Huang, Matthew N Dods, Surya T Parker, Rachel C Rohde, Henry Z H Jiang, Yuto Yabuuchi, Sarah L Karstens, Hyunchul Kwon, Romit Chakraborty, Karen C Bustillo, Katie R Meihaus, Hiroyasu Furukawa, Andrew M Minor, Martin Head-Gordon, Jeffrey R Long
Selective Adsorption of Oxygen from Humid Air in a Metal-Organic Framework with Trigonal Pyramidal Copper(I) Sites. Journal of the American Chemical Society 146 (5) (2024)
Justin J Talbot, Thomas P Cheshire, Stephen J Cotton, Frances A Houle, Martin Head-Gordon
The Role of Spin-Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes. The journal of physical chemistry. A (2024)
Jan Troß, Juan E Arias-Martinez, Kevin Carter-Fenk, Neil C Cole-Filipiak, Paul Schrader, Laura M McCaslin, Martin Head-Gordon, Krupa Ramasesha
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) (2024)
Stephen Jon Quiton, Hamlin Wu, Xin Xing, Lin Lin, Martin Head-Gordon
The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids. Journal of chemical theory and computation (2024)
Alistair J Sterling, Daniel S Levine, Abdulrahman Aldossary, Martin Head-Gordon
Chemical Bonding and the Role of Node-Induced Electron Confinement. Journal of the American Chemical Society 146 (14) (2024)
Yuto Yabuuchi, Hiroyasu Furukawa, Kurtis M Carsch, Ryan A Klein, Nikolay V Tkachenko, Adrian J Huang, Yongqiang Cheng, Keith M Taddei, Eric C Novak, Craig M Brown, Martin Head-Gordon, Jeffrey R Long
Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage. Journal of the American Chemical Society (2024)
Kurtis M Carsch, Adrian J Huang, Matthew N Dods, Surya T Parker, Rachel C Rohde, Henry Z H Jiang, Yuto Yabuuchi, Sarah L Karstens, Hyunchul Kwon, Romit Chakraborty, Karen C Bustillo, Katie R Meihaus, Hiroyasu Furukawa, Andrew M Minor, Martin Head-Gordon, Jeffrey R Long
Selective Adsorption of Oxygen from Humid Air in a Metal-Organic Framework with Trigonal Pyramidal Copper(I) Sites. Journal of the American Chemical Society (2024)
Yuto Yabuuchi, Hiroyasu Furukawa, Kurtis M Carsch, Ryan A Klein, Nikolay V Tkachenko, Adrian J Huang, Yongqiang Cheng, Keith M Taddei, Eric C Novak, Craig M Brown, Martin Head-Gordon, Jeffrey R Long
Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage. Journal of the American Chemical Society 146 (32) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation 20 (5) (2024)
Jiashu Liang, Xintian Feng, Xiao Liu, Martin Head-Gordon
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments. The Journal of chemical physics 158 (20) (2023)
Hengyuan Shen, Srimukh Prasad Veccham, Martin Head-Gordon
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions. Journal of chemical theory and computation 19 (23) (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
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 158 (16) (2023)
Elliot C Rossomme, William M Hart-Cooper, William J Orts, Colleen M McMahan, Martin Head-Gordon
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation. Environmental science & technology (2023)
Elliot C Rossomme, Leonardo A Cunha, Wan-Lu Li, Kai-Xuan Chen, Alexandra R McIsaac, Teresa Head-Gordon, Martin Head-Gordon
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory. Journal of chemical theory and computation 19 (10) (2023)
Zhenling Wang, Abdulrahman Aldossary, Tianyi Shi, Yang Liu, Xiaoye S Li, Martin Head-Gordon
Local Second-Order Møller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment. Journal of chemical theory and computation (2023)
Enrico Ridente, Diptarka Hait, Eric A Haugen, Andrew D Ross, Daniel M Neumark, Martin Head-Gordon, Stephen R Leone
Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy. Science (New York, N.Y.) 380 (6646) (2023)
Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of chemical theory and computation (2023)
Justin J Talbot, Romit Chakraborty, Hengyuan Shen, Martin Head-Gordon
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals. The journal of physical chemistry letters (2023)
Claudius Hoberg, Justin J Talbot, James Shee, Thorsten Ockelmann, Debasish Das Mahanta, Fabio Novelli, Martin Head-Gordon, Martina Havenith
Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine. Chemical science 14 (15) (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
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 158 (16) (2023)
Jan Troß, Kevin Carter-Fenk, Neil C Cole-Filipiak, Paul Schrader, Mi'Kayla Word, Laura M McCaslin, Martin Head-Gordon, Krupa Ramasesha
Excited-State Dynamics during Primary C-I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy. The journal of physical chemistry. A 127 (18) (2023)
Eric A Haugen, Diptarka Hait, Valeriu Scutelnic, Tian Xue, Martin Head-Gordon, Stephen R Leone
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups. The journal of physical chemistry. A (2023)
Adam Rettig, Joonho Lee, Martin Head-Gordon
Even Faster Exact Exchange for Solids via Tensor Hypercontraction. Journal of chemical theory and computation (2023)
Kevin Carter-Fenk, Martin Head-Gordon
Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy. The Journal of chemical physics 158 (23) (2023)
Kevin Carter-Fenk, Meili Liu, Leila Pujal, Matthias Loipersberger, Maria Tsanai, Robert M Vernon, Julie Deborah Forman-Kay, Martin Head-Gordon, Farnaz Heidar-Zadeh, Teresa Head-Gordon
The Energetic Origins of Pi-Pi Contacts in Proteins. Journal of the American Chemical Society (2023)
Enrico Ridente, Diptarka Hait, Eric A Haugen, Andrew D Ross, Daniel M Neumark, Martin Head-Gordon, Stephen R Leone
Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy. Science (New York, N.Y.) (2023)
Brad Ganoe, Martin Head-Gordon
Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry. Journal of chemical theory and computation (2023)
Eric A Haugen, Diptarka Hait, Valeriu Scutelnic, Tian Xue, Martin Head-Gordon, Stephen R Leone
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups. The journal of physical chemistry. A 127 (3) (2023)
Jan Troß, Kevin Carter-Fenk, Neil C Cole-Filipiak, Paul Schrader, Mi'Kayla Word, Laura M McCaslin, Martin Head-Gordon, Krupa Ramasesha
Excited-State Dynamics during Primary C-I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy. The journal of physical chemistry. A (2023)
Elliot C Rossomme, Leonardo A Cunha, Wan-Lu Li, Kai-Xuan Chen, Alexandra R McIsaac, Teresa Head-Gordon, Martin Head-Gordon
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory. Journal of chemical theory and computation (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Zhe Wang, Jiashu Liang, Martin Head-Gordon
Earth Mover's Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities. Journal of chemical theory and computation (2023)
Wenhao Zhang, Ryan Walser-Kuntz, Jacob S Tracy, Tim K Schramm, James Shee, Martin Head-Gordon, Gan Chen, Brett A Helms, Melanie S Sanford, F Dean Toste
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)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
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 158 (16) (2023)
Mario Motta, Kevin J Sung, K Birgitta Whaley, Martin Head-Gordon, James Shee
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure. Chemical science 14 (40) (2023)
Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of chemical theory and computation (2023)
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The journal of physical chemistry. A (2023)
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The journal of physical chemistry. A 127 (7) (2023)
Wan-Lu Li, Kai-Xuan Chen, Elliot C Rossomme, Martin Head-Gordon, Teresa Head-Gordon
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections. Chemical science 14 (39) (2023)
Cameron J Mackie, Wenchao Lu, Jiashu Liang, Oleg Kostko, Biswajit Bandyopadhyay, Ishan Gupta, Musahid Ahmed, Martin Head-Gordon
Magic Numbers and Stabilities of Photoionized Water Clusters: Computational and Experimental Characterization of the Nanosolvated Hydronium Ion. The journal of physical chemistry. A (2023)
Enrico Ridente, Diptarka Hait, Eric A Haugen, Andrew D Ross, Daniel M Neumark, Martin Head-Gordon, Stephen R Leone
Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy. Science (New York, N.Y.) 380 (6646) (2023)
Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theory. The Journal of chemical physics 158 (6) (2023)
Joonho Lee, Adam Rettig, Xintian Feng, Evgeny Epifanovsky, Martin Head-Gordon
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)
Jeffrey S Derrick, Matthias Loipersberger, Sepand K Nistanaki, Aila V Rothweiler, Martin Head-Gordon, Eva M Nichols, Christopher J Chang
Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO 2 Reduction Catalyzed by Iron Porphyrins. Journal of the American Chemical Society 144 (26) (2022)
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. Digital discovery 1 (3) (2022)
Justin J Talbot, Martin Head-Gordon, William H Miller, Stephen J Cotton
Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation. Physical chemistry chemical physics : PCCP 24 (8) (2022)
Hassan A Aljama, Martin Head-Gordon, Alexis T Bell
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow. Nature communications 13 (1) (2022)
Wenchao Lu, Cameron J Mackie, Bo Xu, Martin Head-Gordon, Musahid Ahmed
A Computational and Experimental View of Hydrogen Bonding in Glycerol Water Clusters. The journal of physical chemistry. A 126 (10) (2022)
Kevin Carter-Fenk, Leonardo A Cunha, Juan E Arias-Martinez, Martin Head-Gordon
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States. The journal of physical chemistry letters 13 (41) (2022)
Jiashu Liang, Xintian Feng, Diptarka Hait, Martin Head-Gordon
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four. Journal of chemical theory and computation 18 (6) (2022)
Andrew D Ross, Diptarka Hait, Valeriu Scutelnic, Eric A Haugen, Enrico Ridente, Mikias B Balkew, Daniel M Neumark, Martin Head-Gordon, Stephen R Leone
Correction: Jahn-Teller distortion and dissociation of CCl 4 + by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge. Chemical science 13 (35) (2022)
Romit Chakraborty, Kurtis M Carsch, David E Jaramillo, Yuto Yabuuchi, Hiroyasu Furukawa, Jeffrey R Long, Martin Head-Gordon
Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework. The journal of physical chemistry letters 13 (44) (2022)
Xingyi Guan, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon, Teresa Head-Gordon
A benchmark dataset for Hydrogen Combustion. Scientific data 9 (1) (2022)
Andrew D Ross, Diptarka Hait, Valeriu Scutelnic, Eric A Haugen, Enrico Ridente, Mikias B Balkew, Daniel M Neumark, Martin Head-Gordon, Stephen R Leone
Jahn-Teller distortion and dissociation of CCl 4 + by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge. Chemical science 13 (32) (2022)
Eric A Arsenault, Walter D Guerra, James Shee, Edgar A Reyes Cruz, Yusuke Yoneda, Brian L Wadsworth, Emmanuel Odella, María Noel Urrutia, Gerdenis Kodis, Gary F Moore, Martin Head-Gordon, Ana L Moore, Thomas A Moore, Graham R Fleming
Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation. The journal of physical chemistry letters 13 (20) (2022)
Zeng Rong Wong, Tim K Schramm, Matthias Loipersberger, Martin Head-Gordon, F Dean Toste
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex. Angewandte Chemie (International ed. in English) 61 (22) (2022)
Kevin Carter-Fenk, Martin Head-Gordon
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Juan E Arias-Martinez, Leonardo A Cunha, Katherine J Oosterbaan, Joonho Lee, Martin Head-Gordon
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach. Physical chemistry chemical physics : PCCP 24 (35) (2022)
Harrison M Bergman, D Dawson Beattie, Rex C Handford, Elliot Rossomme, Benjamin A Suslick, Martin Head-Gordon, Thomas R Cundari, Yi Liu, T Don Tilley
Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene. Journal of the American Chemical Society 144 (22) (2022)
Hengyuan Shen, Zhenling Wang, Martin Head-Gordon
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment. Journal of chemical theory and computation (2022)
Matthias Loipersberger, Jeffrey S Derrick, Christopher J Chang, Martin Head-Gordon
Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO 2 Reduction Catalyzed by an Iron-Terpyridine Complex. Inorganic chemistry 61 (18) (2022)
John M Herbert, Martin Head-Gordon, Hrant P Hratchian, Teresa Head-Gordon, Rommie Elizabeth Amaro, Alán Aspuru-Guzik, Roald Hoffmann, Carol A Parish, Christina M Payne, Troy Van Voorhis
Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The journal of physical chemistry letters 13 (30) (2022)
Sándor Góbi, Zhou Lin, Cheng Zhu, Martin Head-Gordon, Ralf I Kaiser
Oxygen Isotope Exchange between Carbon Dioxide and Iron Oxides on Mars' Surface. The journal of physical chemistry letters 13 (11) (2022)
Leonardo A Cunha, Diptarka Hait, Richard Kang, Yuezhi Mao, Martin Head-Gordon
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. The journal of physical chemistry letters 13 (15) (2022)
Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory. Journal of chemical theory and computation 18 (9) (2022)
Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head-Gordon
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index. Journal of chemical theory and computation 18 (1) (2021)
James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon
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 12 (50) (2021)
David E Jaramillo, Henry Z H Jiang, Hayden A Evans, Romit Chakraborty, Hiroyasu Furukawa, Craig M Brown, Martin Head-Gordon, Jeffrey R Long
Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework. Journal of the American Chemical Society 143 (16) (2021)
Luke W Bertels, Joonho Lee, Martin Head-Gordon
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction. Journal of chemical theory and computation 17 (2) (2021)
Adam Rettig, Martin Head-Gordon, Srinivas Doddipatla, Zhenghai Yang, Ralf I Kaiser
Crossed Beam Experiments and Computational Studies of Pathways to the Preparation of Singlet Ethynylsilylene (HCCSiH; X1A'): The Silacarbene Counterpart of Triplet Propargylene (HCCCH; X3B). The journal of physical chemistry letters 12 (44) (2021)
Diptarka Hait, Martin Head-Gordon
Orbital Optimized Density Functional Theory for Electronic Excited States. The journal of physical chemistry letters 12 (19) (2021)
Wan-Lu Li, Christianna N Lininger, Kai-Xuan Chen, Valerie Vaissier Welborn, Elliot Rossomme, Alexis T Bell, Martin Head-Gordon, Teresa Head-Gordon
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces. JACS Au 1 (10) (2021)

Martin Head-Gordon.css-eqlu8i{font-size:small;padding-left:4px;} (M P Head-Gordon)

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Martin Head-Gordon (M P Head-Gordon)