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M

Matthias Krack

institut de recherche pour le developpement (ird)

29H指数
121论文数
1.5W被引数
收录论文 35
发表时间
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Mechanistic Thermodynamic Model for Zn2+ Uptake on Saponite皂石上Zn2+摄取的机理热力学模型
errJournal of Physical Chemistry C
IF3.2
err2026-03-01
err0
PREAI
errStotskyi, Vasyl; Di Lorenzo, Fulvio; Marinich, Olha; Scheinost, Andreas C.; Krack, Matthias; Lanson, Martine; Lanson, Bruno; Marques Fernandes, Maria; Churakov, Sergey V.
err分享
err收藏
Protein-Driven Copper Redox Regulation: Uncovering the Role of Disulphide Bonds and Allosteric Modulation蛋白质驱动的铜离子氧化还原调控：揭示二硫键和别构调控的作用
errAngewandte Chemie International Edition
IF16.9
err2026-02-27
err0
errOAAI
errRebecca Sternke-Hoffmann; Chang Liu; Xue Wang; Hegne Pupart; Xun Sun; Jan Gui-Hyon Dreiser; Peep Palumaa; Qinghua Liao; Matthias Krack; Jinghui Luo
err分享
err收藏
The CP2K Program Package Made Simple
errJournal of Physical Chemistry B
IF2.9
err2026-01-01
err1
PREAI
errIannuzzi, Marcella; Wilhelm, Jan; Stein, Frederick; Bussy, Augustin; Elgabarty, Hossam; Golze, Dorothea; Hehn, Anna-Sophia; Graml, Maximilian; Marek, Stepan; Goekmen, Beliz Sertcan; Schran, Christoph; Forbert, Harald; Khaliullin, Rustam Z.; Kozhevnikov, Anton; Taillefumier, Mathieu; Meli, Rocco; Rybkin, Vladimir V.; Brehm, Martin; Schade, Robert; Schutt, Ole; Pototschnig, Johann V.; Mirhosseini, Hossein; Knuepfer, Andreas; Marx, Dominik; Krack, Matthias; Hutter, Jurg; Kuehne, Thomas D.
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Local Crystal Structure of Ni2+- and Zn2+-Doped Saponite Determined by EXAFS Spectroscopy and Ab Initio MD ModelingNi2+和Zn2+掺杂皂石的局域晶体结构：EXAFS光谱和从头算分子动力学模拟确定
errThe Journal of Physical Chemistry C
IF0
err2025-07-22
err0
PREAI
errVasyl Stotskyi; Fulvio Di Lorenzo; Maria Marques Fernandes; Matthias Krack; Andreas C. Scheinost; Martine Lanson; Bruno Lanson; Sergey V. Churakov
err分享
err收藏
Incorporation Mechanism of Tc(IV) in Magnetite Revealed by EXAFS Measurements and Ab Initio Simulations
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-03-01
err0
errOAAI
errKatheras, Anita S.; Krack, Matthias; Zimmermann, Thomas; Scheinost, Andreas C.; Churakov, Sergey V.
err分享
err收藏
Computational Study on the Octahedral Surfaces of Magnetite Nanoparticles and Their Solvent Interaction
errENVIRONMENTAL SCIENCE & TECHNOLOGY
IF11.3
err2024-11-14
err0
PREAI
errKatheras, Anita S.; Karalis, Konstantinos; Krack, Matthias; Scheinost, Andreas C.; Churakov, Sergey V.
err分享
err收藏
Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes
errENVIRONMENTAL SCIENCE & TECHNOLOGY
IF11.3
err2023-12-22
err3
PREAI
errKatheras, Anita S.; Karalis, Konstantinos; Krack, Matthias; Scheinost, Andreas C.; Churakov, Sergey V.
err分享
err收藏
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows如何通过可重复和通用的工作流程验证密度泛函理论实现的精度
errNATURE REVIEWS PHYSICS
IF39.5
err2023-11-14
err7
errOAAI
errBosoni, Emanuele; Beal, Louis; Bercx, Marnik; Blaha, Peter; Bluegel, Stefan; Broeder, Jens; Callsen, Martin; Cottenier, Stefaan; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Fornari, Marco; Garcia, Alberto; Genovese, Luigi; Giantomassi, Matteo; Huber, Sebastiaan P.; Janssen, Henning; Kastlunger, Georg; Krack, Matthias; Kresse, Georg; Kuehne, Thomas D.; Lejaeghere, Kurt; Madsen, Georg K. H.; Marsman, Martijn; Marzari, Nicola; Michalicek, Gregor; Mirhosseini, Hossein; Mueller, Tiziano M. A.; Petretto, Guido; Pickard, Chris J.; Ponce, Samuel; Rignanese, Gian-Marco; Rubel, Oleg; Ruh, Thomas; Sluydts, Michael; Vanpoucke, Danny E. P.; Vijay, Sudarshan; Wolloch, Michael; Wortmann, Daniel; Yakutovich, Aliaksandr V.; Yu, Jusong; Zadoks, Austin; Zhu, Bonan; Pizzi, Giovanni
err分享
err收藏
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
errMATERIALS TODAY COMMUNICATIONS
IF4.5
err2023-06-01
err3
errOAAI
errPudza, Inga; Bocharov, Dmitry; Anspoks, Andris; Krack, Matthias; Kalinko, Aleksandr; Welter, Edmund; Kuzmin, Alexei
err分享
err收藏
Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5 [(PO4)2 (PO3(OH))2](HOH)4
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-03-02
err1
errOAAI
errHartl, A.; Juranyi, F.; Krack, M.; Lunkenheimer, P.; Schulz, A.; Sheptyakov, D.; Paulmann, C.; Appel, M.; Park, S-H
err分享
err收藏
A comprehensive study of structure and properties of nanocrystalline zinc peroxide
errJOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
IF4.9
err2022-01-01
err10
errOAAI
errBocharov, Dmitry; Chesnokov, Andrei; Chikvaidze, George; Gabrusenoks, Jevgenijs; Ignatans, Reinis; Kalendarev, Robert; Krack, Matthias; Kundzins, Karlis; Kuzmin, Alexei; Mironova-Ulmane, Nina; Pudza, Inga; Puust, Laurits; Sildos, Ilmo; Vasil'chenko, Evgeni; Zubkins, Martins; Purans, Juris
err分享
err收藏
Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
errMATERIALS
IF3.2
err2021-09-10
err4
errOAAI
errBocharov, Dmitry; Pudza, Inga; Klementiev, Konstantin; Krack, Matthias; Kuzmin, Alexei
err分享
err收藏
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculationsCP2K: 电子结构和分子动力学软件包-Quickstep: 高效准确的电子结构计算
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-19
err2.3K
errOAAI
errKuehne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro; Rybkin, Vladimir V.; Seewald, Patrick; Stein, Frederick; Laino, Teodoro; Khaliullin, Rustam Z.; Schutt, Ole; Schiffmann, Florian; Golze, Dorothea; Wilhelm, Jan; Chulkov, Sergey; Bani-Hashemian, Mohammad Hossein; Weber, Valery; Borstnik, Urban; Taillefumier, Mathieu; Jakobovits, Alice Shoshana; Lazzaro, Alfio; Pabst, Hans; Mueller, Tiziano; Schade, Robert; Guidon, Manuel; Andermatt, Samuel; Holmberg, Nico; Schenter, Gregory K.; Hehn, Anna; Bussy, Augustin; Belleflamme, Fabian; Tabacchi, Gloria; Gloss, Andreas; Lass, Michael; Bethune, Iain; Mundy, Christopher J.; Plessl, Christian; Watkins, Matt; VandeVondele, Joost; Krack, Matthias; Hutter, Jurg
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err收藏
Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption Spectroscopy
errENVIRONMENTAL SCIENCE & TECHNOLOGY
IF11.3
err2020-04-28
err15
PREAI
errKeri, Annamaria; Dahn, Rainer; Fernandes, Maria Marques; Scheinost, Andreas C.; Krack, Matthias; Churakov, Sergey V.
err分享
err收藏
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2020-01-01
err19
errOAAI
errBocharov, D.; Krack, M.; Rafalskij, Yu; Kuzmin, A.; Purans, J.
err分享
err收藏
Characterization of Structural Iron in Smectites - An Ab Initio Based X-ray Absorption Spectroscopy Study
errENVIRONMENTAL SCIENCE & TECHNOLOGY
IF11.3
err2019-05-23
err10
errOAAI
errKeri, Annamaria; Dahn, Rainer; Krack, Matthias; Churakov, Sergey V.
err分享
err收藏
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes有限温度和凝聚相效应对过渡金属配合物理论x射线吸收光谱的影响
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2018-10-11
err6
PREAI
errMueller, Patrick; Karhan, Kristof; Krack, Matthias; Gerstmann, Uwe; Schmidt, Wolf Gero; Bauer, Matthias; Kuehne, Thomas D.
err分享
err收藏
Combined XAFS Spectroscopy and Ab Initio Study on the Characterization of Iron Incorporation by Montmorillonite结合XAFS光谱和从头算研究蒙脱石掺入铁的表征
errENVIRONMENTAL SCIENCE & TECHNOLOGY
IF11.3
err2017-08-29
err23
errOAAI
errKeri, Annamaria; Dahn, Rainer; Krack, Matthias; Churakov, Sergey V.
err分享
err收藏
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
errPROGRESS IN NUCLEAR ENERGY
IF3.2
err2017-01-01
err8
errOAAI
errBocharov, Dmitry; Chollet, Melanie; Krack, Matthias; Bertsch, Johannes; Grolimund, Daniel; Martin, Matthias; Kuzmin, Alexei; Purans, Juris; Kotomin, Eugene
err分享
err收藏
The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface
errSCIENTIFIC REPORTS
IF3.9
err2016-03-17
err47
errOAAI
errYin, Wen-Jin; Wen, Bo; Bandaru, Sateesh; Krack, Matthias; Lau, M. W.; Liu, Li-Min
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
G
Georg Kresse
H 指数: 128 · 论文数: 503
A
Anthony K. Cheetham
H 指数: 123 · 论文数: 1.2K
S
Stefan Blügel
H 指数: 95 · 论文数: 1.0K
C
Chris J. Pickard
H 指数: 92 · 论文数: 512
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