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J

Jonathan K. Whitmer

University of Notre Dame

24H指数
118论文数
3.0K被引数
收录论文 40
发表时间
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Considerations in the use of machine learning force fields for free energy calculations使用机器学习力场进行自由能计算的考虑因素
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-06
err0
PREAI
errMendible-Barreto, Orlando A.; Whitmer, Jonathan K.
err分享
err收藏
Controlling Electrostatics To Enhance Conductivity in Structured Electrolytes通过控制静电学来增强结构化电解质的导电性
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-02-05
err0
PREAI
errHennes, Logan M.; Behringer, Chloe; Farshad, Mohsen; Schaefer, Jennifer L.; Whitmer, Jonathan K.
err分享
err收藏
Linking dynamics and structure in highly asymmetric ionic liquids
errPHYSICS OF FLUIDS
IF4.3
err2025-01-24
err0
PREAI
errAviles-Sanchez, Juan C.; Cortes-Morales, Ernesto C.; Farias-Anguiano, Mariana E.; Whitmer, Jonathan K.; Ramirez-Gonzalez, Pedro E.
err分享
err收藏
Assessment of fine-tuned large language models for real-world chemistry and material science applications评估用于现实世界化学和材料科学应用的微调大型语言模型
errCHEMICAL SCIENCE
IF7.4
err2025-01-01
err1
errOAAI
errVan Herck, Joren; Gil, Maria Victoria; Jablonka, Kevin Maik; Abrudan, Alex; Anker, Andy S.; Asgari, Mehrdad; Blaiszik, Ben; Buffo, Antonio; Choudhury, Leander; Corminboeuf, Clemence; Daglar, Hilal; Elahi, Amir Mohammad; Foster, Ian T.; Garcia, Susana; Garvin, Matthew; Godin, Guillaume; Good, Lydia L.; Gu, Jianan; Xiao Hu, Noemie; Jin, Xin; Junkers, Tanja; Keskin, Seda; Knowles, Tuomas P. J.; Laplaza, Ruben; Lessona, Michele; Majumdar, Sauradeep; Mashhadimoslem, Hossein; Mcintosh, Ruaraidh D.; Moosavi, Seyed Mohamad; Mourino, Beatriz; Nerli, Francesca; Pevida, Covadonga; Poudineh, Neda; Rajabi-Kochi, Mahyar; Saar, Kadi L.; Hooriabad Saboor, Fahimeh; Sagharichiha, Morteza; Schmidt, K. J.; Shi, Jiale; Simone, Elena; Svatunek, Dennis; Taddei, Marco; Tetko, Igor; Tolnai, Domonkos; Vahdatifar, Sahar; Whitmer, Jonathan; Wieland, D. C. Florian; Willumeit-Roemer, Regine; Zuttel, Andreas; Smit, Berend
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Amphiphilic salts as single-component, solvent-free, lithium electrolytes两亲盐作为单组分，无溶剂，锂电解质
errELECTROCHIMICA ACTA
IF5.6
err2025-01-01
err1
PREAI
errLiu, Jiacheng; Diaz-Segura, Marvin; Manning, A. Scott; Yang, Lingyu; Devkota, Govinda; Upadhyay, Sunil P.; Whitmer, Jonathan K.; Schaefer, Jennifer L.
err分享
err收藏
Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-04-18
err0
PREAI
errMarquardt, Andrew V.; Farshad, Mohsen; Whitmer, Jonathan K.
err分享
err收藏
PySAGES: flexible, advanced sampling methods accelerated with GPUs
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2024-02-14
err4
errOAAI
errZubieta Rico, Pablo F.; Schneider, Ludwig; Perez-Lemus, Gustavo R.; Alessandri, Riccardo; Dasetty, Siva; Nguyen, Trung D.; Menendez, Cintia A.; Wu, Yiheng; Jin, Yezhi; Xu, Yinan; Varner, Samuel; Parker, John A.; Ferguson, Andrew L.; Whitmer, Jonathan K.; de Pablo, Juan J.
err分享
err收藏
Thermodynamics of Li+-Crown Ether Interactions in Aqueous Solvent锂-冠醚在水溶剂中相互作用的热力学
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2023-05-17
err1
PREAI
errGonzalez-Perez, Ramon; Adams, Stephen; Dowling, Alexander W. W.; Phillip, William A. A.; Whitmer, Jonathan K. K.
err分享
err收藏
Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-17
err11
errOAAI
errShi, Jiale; Albreiki, Fahed; Colon, Yamil J.; Srivastava, Samanvaya; Whitmer, Jonathan K.
err分享
err收藏
Predicting Adhesive Free Energies of Polymer-Surface Interactions with Machine Learning
errACS APPLIED MATERIALS & INTERFACES
IF8.2
err2022-08-02
err17
errOAAI
errShi, Jiale; Quevillon, Michael J.; Valenca, Pedro H. Amorim; Whitmer, Jonathan K.
err分享
err收藏
A molecular view of plasticization of polyvinyl alcohol
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-11-04
err6
PREAI
errCortes-Morales, Ernesto C.; Rathee, Vikramjit S.; Ghobadi, Ahmad; Whitmer, Jonathan K.
err分享
err收藏
Code interoperability extends the scope of quantum simulations
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2021-02-19
err13
errOAAI
errGovoni, Marco; Whitmer, Jonathan; de Pablo, Juan; Gygi, Francois; Galli, Giulia
err分享
err收藏
Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations (vol 11, 64, 2018)
errMATERIALS
IF3.2
err2020-12-30
err0
errOAAI
errQuevillon, Michael J.; Whitmer, Jonathan K.
err分享
err收藏
Surveying the free energy landscape of clusters of attractive colloidal spheres
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-04-02
err3
errOAAI
errHuang, Shanghui; Quevillon, Michael J.; Kyhl, Soren; Whitmer, Jonathan K.
err分享
err收藏
Combined Force-Frequency Sampling for Simulation of Systems Having Rugged Free Energy Landscapes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-01-17
err21
PREAI
errSevgen, Emre; Guo, Ashley Z.; Sidky, Hythem; Whitmer, Jonathan K.; de Pablo, Juan J.
err分享
err收藏
Automated determination ofn-cyanobiphenyl andn-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation
errMOLECULAR SYSTEMS DESIGN & ENGINEERING
IF3.2
err2020-01-01
err10
PREAI
errShi, Jiale; Sidky, Hythem; Whitmer, Jonathan K.
err分享
err收藏
Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation (vol 5, pg 1131, 2020)
errMOLECULAR SYSTEMS DESIGN & ENGINEERING
IF3.2
err2020-01-01
err0
errOAAI
errShi, Jiale; Sidky, Hythem; Whitmer, Jonathan K.
err分享
err收藏
Accurate Determination of Cavitand Binding Free Energies via Unrestrained Advanced Sampling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-09-30
err9
PREAI
errLeonhard, Anne C.; Whitmer, Jonathan K.
err分享
err收藏
Role of Associative Charging in the Entropy-Energy Balance of Polyelectrolyte Complexes
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2018-10-12
err87
PREAI
errRathee, Vikramjit S.; Sidky, Hythem; Sikora, Benjamin J.; Whitmer, Jonathan K.
err分享
err收藏
Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-04-25
err23
PREAI
errSevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K.; Galli, Giulia; Gygi, Francois; de Pablo, Juan J.
err分享
err收藏

研究方向

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