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J

Johannes T. Margraf

university of bayreuth

46H指数
223论文数
7.2K被引数
收录论文 84
发表时间
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From global optimization to transition state search: an automated workflow for surface reaction barriers从全局优化到过渡态搜索：表面反应势垒的自动化工作流
errnpj Computational Materials
IF11.9
err2026-09-04
err0
errOAAI
errHyunwook Jung; Emanuel Colombi Manzi; Tiago J. Goncalves; Vanessa J. Bukas; Sandip De; Johannes T. Margraf; Karsten Reuter; Hendrik H. Heenen
err分享
err收藏
Tunable Half-Sandwich Iridium Coordination Cages for PAH Guest Encapsulation可调半夹心式铱配位笼用于多环芳烃客体封装
errInorganic Chemistry
IF4.7
err2026-06-02
err0
PREAI
errJonathan Seib; Karlo Sović; Michael Weyand; Johannes T. Margraf; Hannah Kurz
err分享
err收藏
Probing Acidity in Metal–Organic Frameworks via Pyridine Adsorption通过吡啶吸附探测金属-有机框架中的酸性
errThe Journal of Physical Chemistry C
IF3.2
err2026-04-17
err0
PREAI
errMateusz Pokora; Jakub Goclon; Johannes T. Margraf; Chiara Panosetti; Artem Samtsevych; Piotr Paneth; Krzysztof Winkler
err分享
err收藏
Spectral Tuning of Hyperbolic Shear Polaritons in Monoclinic Gallium Oxide via Isotopic Substitution
errADVANCED MATERIALS
IF26.8
err2026-01-01
err0
errOAAI
errCarini, Giulia; Pradhan, Mohit; Gelzinyte, Elena; Ardenghi, Andrea; Dixit, Saurabh; Obst, Maximilian; Senarath, Aditha S.; Mueller, Niclas S.; Alvarez-perez, Gonzalo; Diaz-granados, Katja; Kowalski, Ryan A.; Niemann, Richarda; Kaps, Felix G.; Wetzel, Jakob; Iyer, Raghunandan Balasubramanyam; Mazzolini, Piero; Schubert, Mathias; Klopf, J. Michael; Margraf, Johannes T.; Bierwagen, Oliver; Wolf, Martin; Reuter, Karsten; Eng, Lukas M.; Kehr, Susanne C.; Caldwell, Joshua D.; Carbogno, Christian; Folland, Thomas G.; Wagner, Markus R.; Paarmann, Alexander
err分享
err收藏
Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery学习晶体学无序：连接材料发现中的预测与实验
errAdvanced Materials
IF26.8
err2025-10-23
err0
errOAAI
errKonstantin S. Jakob; Aron Walsh; Karsten Reuter; Johannes T. Margraf
err分享
err收藏
Machine learning driven design of spiropyran photoswitches螺旋吡喃光开关的机器学习驱动设计
errDigital Discovery
IF5.6
err2025-09-28
err0
errOAAI
errRobert Strothmann; Mehran Amanpur; Tomáš Neveselý; Stefan Hecht; Karsten Reuter; Johannes T. Margraf
err分享
err收藏
Pushing charge equilibration-based machine learning potentials to their limits推动基于电荷均衡的机器学习势函数达到其极限
errnpj Computational Materials
IF11.9
err2025-09-16
err0
errOAAI
errMartin Vondrák; Karsten Reuter; Johannes T. Margraf
err分享
err收藏
Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides预测沉淀：在混合锑和铋卤化物中学习模板效应
errChemistry of Materials
IF7
err2025-07-03
err0
errOAAI
errJakob Blahusch; Konstantin S. Jakob; Johannes T. Margraf; Karsten Reuter; Bettina V. Lotsch
err分享
err收藏
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation超越数值海森矩阵：通过自动微分实现机器学习原子间势能的高阶导数
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-04-25
err0
PREAI
errGo''nnheimer, Nils; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-20
err0
PREAI
errKeller, Elisabeth; Blum, Volker; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-12
err0
PREAI
errPracht, Philipp; Pillai, Yuthika; Kapil, Venkat; Csanyi, Gabor; Goennheimer, Nils; Vondrak, Martin; Margraf, Johannes T.; Wales, David J.
err分享
err收藏
Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-15
err0
errOAAI
errKeller, Elisabeth; Morgenstein, Jack; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏
Decreased Metal Dusting Resistance of Ni-Cu Alloys by Fe and Mn Additions
errHIGH TEMPERATURE CORROSION OF MATERIALS
IF2
err2024-07-29
err0
errOAAI
errUlrich, Anke S.; Kasatikov, Sergey; Koenig, Till; Fantin, Andrea; Margraf, Johannes T.; Galetz, Mathias C.
err分享
err收藏
Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table获得元素周期表中固体的稳健密度泛函紧密结合参数
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-12
err1
errOAAI
errCui, Mengnan; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor DepositionOperando表征和分子模拟揭示了化学气相沉积过程中石墨烯在液态铜上的生长动力学
errACS NANO
IF16
err2024-04-30
err0
errOAAI
errRein, Valentina; Gao, Hao; Heenen, Hendrik H.; Sghaier, Wissal; Manikas, Anastasios C.; Tsakonas, Christos; Saedi, Mehdi; Margraf, Johannes T.; Galiotis, Costas; Renaud, Gilles; Konovalov, Oleg V.; Groot, Irene M. N.; Reuter, Karsten; Jankowski, Maciej
err分享
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Neural graph distance embedding for molecular geometry generation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-04-24
err0
errOAAI
errMargraf, Johannes T.
err分享
err收藏
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization通过多目标优化在广阔的组成空间中发现高熵合金电催化剂
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-03-11
err7
errOAAI
errXu, Wenbin; Diesen, Elias; He, Tianwei; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-25
err16
errOAAI
errStocker, Sina; Jung, Hyunwook; Csanyi, Gabor; Goldsmith, C. Franklin; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏
q-pac: A Python package for machine learned charge equilibration models
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-02
err4
errOAAI
errVondrak, Martin; Reuter, Karsten; Margraf, Johannes T. T.
err分享
err收藏
Machine-learning driven global optimization of surface adsorbate geometries
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2023-06-26
err22
errOAAI
errJung, Hyunwook; Sauerland, Lena; Stocker, Sina; Reuter, Karsten; Margraf, Johannes T.
err分享
err收藏

研究方向

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