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J

John R. Kitchin

carnegie mellon university

45H指数
252论文数
3.7W被引数
收录论文 93
发表时间
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Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and Molecular Modeling
errJournal of Chemical Information and Modeling
IF5.3
err2026-09-14
err0
PREAI
errAriane Nunes Alves; Rommie E. Amaro; Yee Siew Choong; Zoe Cournia; Xiao He; Olexandr Isayev; Johannes Kirchmair; John Kitchin; Kevin J. Naidoo; Duc Nguyen; Giulia Palermo; Thereza A. Soares; Guo-Wei Wei; Tong Zhu; Kenneth M. Merz, Jr.
err分享
err收藏
Computational design of ductile additively manufactured tungsten-based refractory alloys增材制造钨基难熔合金的延性计算设计
errComputational Materials Science
IF3.3
err2026-05-09
err0
errOAAI
errKareem Abdelmaqsoud; Daniel Sinclair; Venkata Satya Surya Amaranth Karra; S. Mohadeseh Taheri-Mousavi; Michael Widom; Bryan A. Webler; John R. Kitchin
err分享
err收藏
Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry推动理论化学与计算化学中的可重复性和开放数据
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-23
err0
errOAAI
errRommie E. Amaro; Victor Batista; Jochen Blumberger; Yee Siew Choong; Clémence Corminboeuf; Zoe Cournia; Qiang Cui; Marco De Vivo; Francesco A. Evangelista; Yi Qin Gao; Debashree Ghosh; Xiao He; Olexandr Isayev; Syma Khalid; Johannes Kirchmair; John R. Kitchin; Haiyan Liu; Kevin J. Naidoo; Duc Nguyen; Ariane Nunes Alves; Giulia Palermo; Brett Savoie; Thereza A. Soares; Pratyush Tiwary; Guowei Wei; Xiao Zheng; Tong Zhu; Kenneth M. Merz Jr.; Laura Gagliardi
err分享
err收藏
Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactions人工智能在理解多相催化反应固有动力学中的应用前景
errCurrent Opinion in Chemical Engineering
IF6.8
err2026-02-17
err0
errOAAI
errAndrew J Medford; Todd N Whittaker; Bjarne Kreitz; David W Flaherty; John R Kitchin
err分享
err收藏
Roadmap for transforming heterogeneous catalysis with artificial intelligence用人工智能改造多相催化的路线图
errNature Catalysis
IF44.6
err2026-02-16
err0
PREAI
errHongliang Xin; John R. Kitchin; Núria López; Neil M. Schweitzer; Nongnuch Artrith; Fanglin Che; Lars C. Grabow; G. T. Kasun Kalhara Gunasooriya; Heather J. Kulik; Teodoro Laino; Hao Li; Suljo Linic; Andrew J. Medford; Randall J. Meyer; Jiayu Peng; Cory Phillips; Jin Qian; Long Qi; Wendy J. Shaw; Zachary W. Ulissi; Siwen Wang; Xiaonan Wang
err分享
err收藏
Autonomous catalysis research with human–AI–robot collaboration人机智能机器人协作的自催化研究
errNature Catalysis
IF44.6
err2025-11-05
err0
PREAI
errNegin Orouji; Jeffrey A. Bennett; Richard B. Canty; Long Qi; Shijing Sun; Paulami Majumdar; Chong Liu; Núria López; Neil M. Schweitzer; John R. Kitchin; Hongliang Xin; Milad Abolhasani
err分享
err收藏
Multiscale Perturbation Methods for Dynamic/Programmable Catalysis多尺度扰动方法用于动态/可编程催化
errIndustrial & Engineering Chemistry Research
IF3.9
err2025-10-31
err0
errOAAI
errCarolina Colombo Tedesco; Carl D. Laird; John R. Kitchin; Aditya S. Khair
err分享
err收藏
Uncertainty quantification in graph neural networks with shallow ensembles图神经网络中基于浅层集成的不确定性量化
errMachine Learning: Science and Technology
IF0
err2025-10-10
err0
errOAAI
errTirtha Vinchurkar; Kareem Abdelmaqsoud; John R Kitchin
err分享
err收藏
How Electrolyte pH Affects the Oxygen Reduction Reaction电解液ph值如何影响氧还原反应
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-10-01
err1
PREAI
errBender, Jay T.; Sanspeur, Rohan Yuri; Bueno Ponce, Nicolas; Valles, Angel E.; Uvodich, Alyssa K.; Milliron, Delia J.; Kitchin, John R.; Resasco, Joaquin
err分享
err收藏
Towards agentic science for advancing scientific discovery迈向智能体科学以推动科学发现
errNature Machine Intelligence
IF23.9
err2025-09-10
err0
PREAI
errHongliang Xin; John R. Kitchin; Heather J. Kulik
err分享
err收藏
Mapping uncertainty using differentiable programming使用可微分编程进行不确定性映射
errAIChE Journal
IF4
err2025-07-31
err0
errOAAI
errVictor Alves; Carl D. Laird; Fernando V. Lima; John R. Kitchin
err分享
err收藏
Solving an inverse problem with generative models使用生成模型求解反问题
errDigital Discovery
IF5.6
err2025-07-26
err0
errOAAI
errJohn R. Kitchin
err分享
err收藏
Hyperplane decision trees as piecewise linear surrogate models for chemical process design超平面决策树作为化学过程设计中的分段线性代理模型
errComputers & Chemical Engineering
IF3.9
err2025-07-05
err0
PREAI
errEthan M. Sunshine; Carolina Colombo Tedesco; Sneha A. Akhade; Matthew J. McNenly; John R. Kitchin; Carl D. Laird
err分享
err收藏
Science acceleration and accessibility with self-driving labs自主实验室中的科学加速与可及性
errNATURE COMMUNICATIONS
IF15.7
err2025-04-24
err0
errOAAI
errCanty, Richard B.; Bennett, Jeffrey A.; Brown, Keith A.; Buonassisi, Tonio; Kalinin, Sergei V.; Kitchin, John R.; Maruyama, Benji; Moore, Robert G.; Schrier, Joshua; Sun, Shijing
err分享
err收藏
Multiscale optimization of formic acid dehydrogenation process via linear model decision tree surrogates
errCOMPUTERS & CHEMICAL ENGINEERING
IF3.9
err2025-03-01
err1
errOAAI
errSunshine, Ethan M.; Bucci, Giovanna; Chatterjee, Tanusree; Deo, Shyam; Ehlinger, Victoria M.; Li, Wenqin; Moore, Thomas; Myers, Corey; Sun, Wenyu; Wang, Bo-Xun; Yuan, Mengyao; Kitchin, John R.; Laird, Carl D.; Mcnenly, Matthew J.; Akhade, Sneha A.
err分享
err收藏
Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-02-10
err0
errOAAI
errWander, Brook; Musielewicz, Joseph; Cheula, Raffaele; Kitchin, John R.
err分享
err收藏
A classification-based methodology for the estimation of binary surfactant critical micelle concentrations基于分类的方法论用于估算二元表面活性剂的临界胶束浓度
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errChilkunda, Chetan R.; Kitchin, John R.; Tilton, Robert D.
err分享
err收藏
Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facets
errJOURNAL OF CATALYSIS
IF6.5
err2024-12-01
err0
errOAAI
errSharma, Unnatti; Nguyen, Angela; Kitchin, John R.; Ulissi, Zachary W.; Janik, Michael J.
err分享
err收藏
Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-11-27
err0
errOAAI
errMusielewicz, Joseph; Lan, Janice; Uyttendaele, Matt; Kitchin, John R.
err分享
err收藏
Unifying theory of electronic descriptors of metal surfaces upon perturbation
errPHYSICAL REVIEW B
IF3.7
err2024-09-16
err1
PREAI
errHuang, Yang; Wang, Shih-Han; Kamanuru, Mohith; Achenie, Luke E. K.; Kitchin, John R.; Xin, Hongliang
err分享
err收藏

研究方向

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合作期刊
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M
Marc T. M. Koper
H 指数: 141 · 论文数: 647
M
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I
Israel E. Wachs
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