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M

Martin Head‐Gordon

University of California

130H指数
1.0K论文数
10.3W被引数
收录论文 416
发表时间
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An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?改进的尺寸一致二阶布里渊-威igner微扰理论：哪些期望性质与无条件尺寸一致性和优化化学精度兼容？
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-01
err0
PREAI
errShen, Yao; Wang, Zhenling; Dittmer, Linus Bjarne; Clark, Ainsley M.; Carter-Fenk, Kevin; Head-Gordon, Martin
err分享
err收藏
Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems过渡金属体系扩展紧束缚方法的扩展
errJournal of Computational Chemistry
IF4.8
err2026-03-10
err0
errOAAI
errSiyavash Moradi; Rebecca Tomann; Martin Head-Gordon; Christopher J. Stein
err分享
err收藏
Foundation models for atomistic simulation of chemistry and materials化学和材料的原子模拟的基础模型
errNature Reviews Chemistry
IF51.7
err2026-02-11
err0
PREAI
errEric C.-Y. Yuan; Yunsheng Liu; Junmin Chen; Peichen Zhong; Sanjeev Raja; Tobias Kreiman; Santiago Vargas; Wenbin Xu; Martin Head-Gordon; Chao Yang; Samuel M. Blau; Bingqing Cheng; Aditi Krishnapriyan; Teresa Head-Gordon
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Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?是否可能协调电荷位移函数在真实空间中定义的电荷转移量与绝对局域分子轨道在希尔伯特空间中定义的电荷转移量？
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-01
err0
PREAI
errShen, Hengyuan; Head-Gordon, Martin
err分享
err收藏
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2026-01-01
err0
PREAI
errWang, Zhenling; Shen, Yao; Head-Gordon, Martin
err分享
err收藏
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errLing, Haobo; Shen, Hengyuan; Zhang, Zeyi; Head-Gordon, Martin
err分享
err收藏
Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions磷酸溶液中阴离子间氢键的结构证据
errJournal of the American Chemical Society
IF15.6
err2025-11-24
err0
errOAAI
errPyeongeun Kim; Richard Kang; Kevin Carter-Fenk; Kevin R. Wilson; Martin Head-Gordon; Musahid Ahmed
err分享
err收藏
Beyond real: Alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers超越真实：用于近-term量子计算机分子电子结构计算的替代幺正簇Jastrow模型
errChem. Sci.
IF7.4
err2025-11-06
err0
errOAAI
errNikolay V. Tkachenko; Hang Ren; Wendy M. Billings; Rebecca Tomann; Birgitta Whaley; Martin P. Head-Gordon
err分享
err收藏
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits量子计算在量子化学中的应用：基于25-100逻辑量子比特的视角
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errAlexeev, Yuri; Batista, Victor S.; Bauman, Nicholas; Bertels, Luke; Claudino, Daniel; Dutta, Rishab; Gagliardi, Laura; Godwin, Scott; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Ang; Liu, Chenxu; Liu, Junyu; Liu, Ping; Garcia-Lastra, Juan M.; Mejia-Rodriguez, Daniel; Mueller, Karl; Otten, Matthew; Peng, Bo; Raugas, Mark; Reiher, Markus; Rigor, Paul; Shaw, Wendy J.; Van Schilfgaarde, Mark; Vegge, Tejs; Zhang, Yu; Zheng, Muqing; Zhu, Linghua
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More Numerical Precision for Less Compute Cost: Optimizing a Local Correlation Algorithm for Second Order Møller-Plesset Theory and Comparing against Pair Natural Orbital Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err1
PREAI
errWang, Zhenling; Ling, Haobo; Shi, Tianyi; Shen, Yao; Wang, Zhe; Liu, Yang; Li, Xiaoye S.; Head-Gordon, Martin
err分享
err收藏
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence理解单行列式之间具有占据-虚拟轨道的化学价键电子激发
errJournal of Chemical Theory and Computation
IF5.5
err2025-09-15
err0
PREAI
errHengyuan Shen; Nicola Bogo; Christopher J. Stein; Martin Head-Gordon
err分享
err收藏
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?能否通过C─H⋅⋅⋅O氢键上的电荷转移来稳定水中的油滴？
errAngewandte Chemie International Edition
IF16.9
err2025-09-13
err0
errOAAI
errRuoqi Zhao; Hengyuan Shen; R. Allen LaCour; Joseph P. Heindel; Martin Head-Gordon; Teresa Head-Gordon
err分享
err收藏
An improved guess for the variational calculation of charge-transfer excitations in large systems大体系电荷转移激发变分计算的改进猜测
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-10
err0
errOAAI
errNicola Bogo; Zeyi Zhang; Martin Head-Gordon; Christopher J. Stein
err分享
err收藏
Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture氧化降解机制研究：在表现出协同CO2捕获的二胺连接金属-有机框架中
errJournal of the American Chemical Society
IF15.6
err2025-07-10
err0
errOAAI
errShuoyan Xiong; Alistair J. Sterling; Nikolay V. Tkachenko; Rhea-Donna Reyes; Hsinhan Tsai; Jaeheon Lee; Yu Chen; Yang Wang; Matthew N. Dods; David Lu; Ziting Zhu; Jonas Börgel; Jeong Won Kim; Abigail J. Schmeiser; Junyang Meng; Hiroyasu Furukawa; Aaron W. Peters; Bryan D. McCloskey; Jeffrey A. Reimer; Simon C. Weston; Martin Head-Gordon; Jeffrey R. Long
err分享
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Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems正则化二阶Møller–Plesset理论：线性标度实现及其在大分子问题上的评估
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-07
err0
PREAI
errZhenling Wang; Tianyi Shi; Weiliang Luo; Heather J. Kulik; Yang Liu; Xiaoye S. Li; Martin Head-Gordon
err分享
err收藏
The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity扩散基组集的困境：对精度是福，对稀疏性是祸
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-09
err0
PREAI
errLaqua, Henryk; Dittmer, Linus Bjarne; Head-Gordon, Martin
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err收藏
An ab-initio study of two-dimensional MSeO3 (M = Ru, Rh, Pd and Pt) with high Neel-temperature intrinsic antiferromagnetism, negative Poisson's ratio and photocatalytic properties基于第一性原理对具有高奈尔温度的本征反铁磁性的二维MSeO3 (M = Ru, Rh, Pd和Pt)及其负泊松比和光催化性能的研究
errINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
IF8.3
err2025-04-01
err0
PREAI
errLong, De-Bing; Sun, Yuanke; Wang, Xiaolin; You, Chaosheng; Zou, Ranfeng; Yin, Teng; Chen, Yingying; Tkachenko, Nikolay V.; Head-Gordon, Martin; Peng, Shan
err分享
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Real-time propagation of adaptive sampling selected configuration interaction wave functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-28
err0
PREAI
errShee, Avijit; Huang, Zhen; Head-Gordon, Martin; Whaley, K. Birgitta
err分享
err收藏
Repartitioning the Hamiltonian in many-body second-order Brillouin-Wigner perturbation theory: Uncovering new size-consistent models
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-04
err0
PREAI
errDittmer, Linus Bjarne; Head-Gordon, Martin
err分享
err收藏
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions多体水-离子和离子-离子相互作用的完全多极模型
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-01-21
err0
errOAAI
errHeindel, Joseph P.; Kim, Lukas; Head-Gordon, Martin; Head-Gordon, Teresa
err分享
err收藏

研究方向

暂无研究方向
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