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Thomas E. Markland

stanford university

40H指数
132论文数
6.5K被引数
收录论文 52
发表时间
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Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations预训练机器学习势在分子模拟中的精度和效率基准
errJournal of Chemical Theory and Computation
IF5.5
err2026-06-05
err0
errOAAI
errPeter Eastman; Evan Pretti; Thomas E. Markland
err分享
err收藏
Ion-exchange-mediated pre-association gates interfacial PCET离子交换介导的预结合门控界面质子耦合电子转移
errChem
IF19.6
err2025-11-21
err0
PREAI
errNoah B. Lewis; Joseph Kelly; Joel G. Gardner; Neil K. Razdan; Shane Ardo; Thomas E. Markland; Yogesh Surendranath
err分享
err收藏
Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning使用多任务机器学习从常规一维NMR光谱中准确有效地阐明结构
errACS CENTRAL SCIENCE
IF10.4
err2024-11-13
err0
errOAAI
errHu, Frank; Chen, Michael S.; Rotskoff, Grant M.; Kanan, Matthew W.; Markland, Thomas E.
err分享
err收藏
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning肉豆蔻和香料: 生物分子机器学习的模型和数据
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-25
err2
PREAI
errEastman, Peter; Pritchard, Benjamin P.; Chodera, John D.; Markland, Thomas E.
err分享
err收藏
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-14
err13
errOAAI
errPelaez, Raul P.; Simeon, Guillem; Galvelis, Raimondas; Mirarchi, Antonio; Eastman, Peter; Doerr, Stefan; Tholke, Philipp; Markland, Thomas E.; De Fabritiis, Gianni
err分享
err收藏
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials使用神经网络电位增强蛋白质-配体结合亲和力预测
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-20
err12
errOAAI
errZariquiey, Francesc Sabanes; Galvelis, Raimondas; Gallicchio, Emilio; Chodera, John D.; Markland, Thomas E.; De Fabritiis, Gianni
err分享
err收藏
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-09-11
err30
errOAAI
errGalvelis, Raimondas; Varela-Rial, Alejandro; Doerr, Stefan; Fino, Roberto; Eastman, Peter; Markland, Thomas E.; Chodera, John D.; De Fabritiis, Gianni
err分享
err收藏
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-15
err6
errOAAI
errAtsango, Austin O.; Morawietz, Tobias; Marsalek, Ondrej; Markland, Thomas E.
err分享
err收藏
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-07-06
err2
errOAAI
errJung, Kenneth A.; Kelly, Joseph; Markland, Thomas E.
err分享
err收藏
Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2023-03-15
err12
errOAAI
errDominic III, Anthony J.; Sayer, Thomas; Cao, Siqin; Markland, Thomas E.; Huang, Xuhui; Montoya-Castillo, Andres
err分享
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A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-03-07
err3
errOAAI
errMontoya-Castillo, Andres; Markland, Thomas E.
err分享
err收藏
An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-02-17
err4
errOAAI
errAtsango, Austin O.; Montoya-Castillo, Andres; Markland, Thomas E.
err分享
err收藏
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy来自周期性相关电子结构方法的迁移学习的数据高效机器学习潜力: AFQMC，CCSD和CCSD(T) 精度的液态水
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-02-02
err42
PREAI
errChen, Michael S.; Lee, Joonho; Ye, Hong-Zhou; Berkelbach, Timothy C.; Reichman, David R.; Markland, Thomas E.
err分享
err收藏
2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-09-06
err3
errOAAI
errJung, Kenneth A.; Markland, Thomas E.
err分享
err收藏
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site双向振动探针揭示了溶液和酶活性位点中不同的电场方向
errNATURE CHEMISTRY
IF20.2
err2022-05-05
err49
errOAAI
errZheng, Chu; Mao, Yuezhi; Kozuch, Jacek; Atsango, Austin; Ji, Zhe; Markland, Thomas E.; Boxer, Steven G.
err分享
err收藏
AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-08-16
err17
errOAAI
errChen, Michael S.; Morawietz, Tobias; Mori, Hideki; Markland, Thomas E.; Artrith, Nongnuch
err分享
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Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics
errFRONTIERS IN CHEMISTRY
IF4.2
err2021-03-05
err1
errOAAI
errHu, Yunfeng; Ounkham, Phonemany; Marsalek, Ondrej; Markland, Thomas E.; Krishmoorthy, Bala; Clark, Aurora E.
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A framework for automated structure elucidation from routine NMR spectra
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err25
errOAAI
errHuang, Zhaorui; Chen, Michael S.; Woroch, Cristian P.; Markland, Thomas E.; Kanan, Matthew W.
err分享
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Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-12-24
err18
errOAAI
errMao, Yuezhi; Montoya-Castillo, Andres; Markland, Thomas E.
err分享
err收藏
On the advantages of exploiting memory in Markov state models for biomolecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-07-07
err46
errOAAI
errCao, Siqin; Montoya-Castillo, Andres; Wang, Wei; Markland, Thomas E.; Huang, Xuhui
err分享
err收藏

研究方向

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合作学者
合作期刊
M
Michele Parrinello
H 指数: 155 · 论文数: 924
B
B. J. Berne
H 指数: 107 · 论文数: 516
S
Steven G. Boxer
H 指数: 93 · 论文数: 608
T
Todd J. Martı́nez
H 指数: 92 · 论文数: 68
M
M. D. Fayer
H 指数: 92 · 论文数: 654
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