Foto: Program "Matter and Technologies" ©Copyright: BengsDMA

Matter > Matter and Technologies - All Topics

Foto: One of the most powerful computers in Saxony is located at the Helmholtz Center Dresden-Rossendorf. ©Copyright: HZDR/Oliver KilligThe contribution of HZDR to the Helmholtz-topic “Data Management and Analysis” is strongly aligned with the overall activities of the topic, with strong integration with the activities in the topic "Accelerator Research and Development" and the topic "Matter – Dynamics, Mechanisms and Control" in the program MML. Central goal is the implementation of a comprehensive digitization strategy for the Research Field MATTER. The focus is on the development, application, provision, and integration of innovative digital solutions for handling and analyzing the extreme volumes and rates of complex data coming from machines, experiments and simulations, research and application of artificial intelligence for knowledge extraction from experiments and simulations, the application of frontier technologies such as exascale computing and quantum computing to model complex states of matter as well as digital twins of machines, experiments and the complex systems studied by them. Important infrastructures are the central computing facilities of HZDR.


Objectives

  • • Implementation of a comprehensive digitization strategy for the Research Field MATTER
  • • Develop, apply, deploy, and integrate innovative digital solutions for handling and analyzing the extreme volumes and rates of complex data from machines, experiments, and simulations
  • • Exploration and application of artificial intelligence for knowledge extraction from experiments and simulations
  • • Application of pioneering technologies such as exascale computing and quantum computing to model complex states of matter
  • • Implementing digital twins of machines, experiments and the complex systems they study

Press Releases


Involved HZDR institutes


Collaborations


Contacts


Publications

  • Wang, Z.; Fu, S.; Zhang, W. et al.
    A Cu3BHT-Graphene van der Waals Heterostructure with Strong Interlayer Coupling for Highly Efficient Photoinduced Charge Separation
    Advanced Materials 36(2024)21, 2311454 (10.1002/adma.202311454)
  • Sanabria, M.; Hirsch, J.; Joubert, P. et al.
    DNA language model GROVER learns sequence context in the human genome
    Nature Machine Intelligence 6(2024), 911-923 (10.1038/s42256-024-00872-0)
  • Sturm, D.; Maddu, S.; Sbalzarini, I. F.
    Learning locally dominant force balances in active particle systems
    Proceedings of the Royal Society A - Mathematical, Physical and Engineering Sciences 480(2024), 20230532 (10.1098/rspa.2023.0532)
  • Timm Schulze, W.; Schwalbe, S.; Trepte, K. et al.
    eminus — Pythonic electronic structure theory
    SoftwareX 29(2025), 102035 (10.1016/j.softx.2025.102035)
  • Blaschke, D.; Liebing, S.; Röpke, G. et al.
    Cluster production and the chemical freeze-out in expanding hot dense matter
    Physics Letters B 860(2025), 139206 (10.1016/j.physletb.2024.139206)
  • Panahian Jand, S.; Kühne, T. D.-S.; Delle Site, L.
    On the Physical Consistency of an Open Quantum Region with a Classical Reservoir in Molecular Simulation
    Advanced Theory and Simulations 7(2024)11, 2400833 (10.1002/adts.202400833)
  • Ghassemi Tabrizi, S.; Kühne, T. D.-S.
    Projective Spin Adaptation for the Exact Diagonalization of Isotropic Spin Clusters
    Magnetism 4(2024), 332 (10.3390/magnetism4040022)
  • Jenderny, J.; Boysen, N.; Rubner, J. et al.
    Tuning the Permeation Properties of Poly(1-trimethylsilyl-1-propyne) by Vapor Phase Infiltration Using Trimethylaluminum
    Advanced Materials 11(2024)28, 2400171 (10.1002/admi.202400171)
  • Nowakowski, M.; Huber-Gedert, M.; Elgabarty, H. et al.
    Ultrafast Two-Color X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad
    Advanced Science 11(2024)38, 2404348 (10.1002/advs.202404348)
  • Steube, J.; Fritsch, L.; Kruse, A. et al.
    Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States
    Inorganic Chemistry 63(2024)37 (10.1021/acs.inorgchem.4c02576)
  • Lamata-Bermej, I.; Keil, W.; Nolkemper, K. et al.
    Understanding the Wettability of C1N1 (Sub)Nanopores: Implications for Porous Carbonaceous Electrodes
    Angewandte Chemie 136(2024), e202411493 (10.1002/ange.202411493)
  • Ghassemi Tabrizi, S.; Kühne, T. D.-S.
    Analytical Solutions of Symmetric Isotropic Spin Clusters Using Spin and Point Group Projectors
    Magnetism 4(2024)3, 183 (10.3390/magnetism4030013)
  • Yadav, P.; Kumar, S.; Velankanni, N. et al.
    Photocatalytic CO2 reduction to syngas using nickel phosphide-loaded CdS under visible light irradiation
    Journal of Physics: Energy 6(2024)2, 025019 (10.1088/2515-7655/ad3676)
  • Ojha, D.; Henao, A.; Zysk, F. et al.
    Nuclear quantum effects on the vibrational dynamics of the water–air interface featured
    Journal of Chemical Physics 169(2024)29, 204114 (10.1063/5.0204071)
  • de los Arcos, T.; Awakowicz, P.; Böke, M. et al.
    PECVD and PEALD on polymer substrates (part II): Understanding and tuning of barrier and membrane properties of thin films
    Plasma Processes and Polymers 21(2023)3, 2300186 (10.1002/ppap.202300186)
  • de los Arcos, T.; Awakowicz, P.; Benedikt, J. et al.
    PECVD and PEALD on polymer substrates (part I): Fundamentals and analysis of plasma activation and thin film growth
    Plasma Processes and Polymers 21(2024)2, 2300150 (10.1002/ppap.202300150)
  • Kloß, M.; Beerbaum, M.; Baier, D. et al.
    Understanding Hydration in CPO-27 Metal-Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)
    Advanced Materials Interfaces (2024), 2400476 (10.1002/admi.202400476)
  • Madanchi, A.; Kilgour, M.; Zysk, F. et al.
    Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks
    Journal of Chemical Physics 160(2024)2, 024101 (10.1063/5.0174615)
  • Khazaei, M.; Maleki, I.; Koshi, N. A. et al.
    Beyond metals: theoretical discovery of semiconducting MAX phases and their potential application in thermoelectrics
    Physical Chemistry Chemical Physics 26(2024)27, 1463-9076 (10.1039/D4CP01950D)
  • Alibagheri, E.; Ranjbar, A.; Khazaei, M. et al.
    Remarkable Optoelectronic Characteristics of Synthesizable Square-Octagon Haeckelite Structures: Machine Learning Materials Discovery
    Advanced Functional Materials 34(2024)27, 2402390 (10.1002/adfm.202402390)
  • Grimm, V.; Berger, U.; Calabrese, J. et al.
    Using the ODD protocol and NetLogo to replicate agent-based models
    Ecological Modelling 501(2025), 110967 (10.1016/j.ecolmodel.2024.110967)
  • Calabrese, J.; Schüler, L.; Fu, X. et al.
    A novel, scenario-based approach to comparing non-pharmaceutical intervention strategies across nations
    Journal of the Royal Society Interface 21(2024)218, 20240301 (10.1098/rsif.2024.0301)
  • Ódor, G.; Deng, S.; Kelling, J.
    Frustrated Synchronization of the Kuramoto Model on Complex Networks
    Entropy 26(2024)12, 1074 (10.3390/e26121074)
  • Estévez, S. M.; Wang, Z.; Liu, T.-J. et al.
    Electrical Characterization of a Large-Area Single-Layer Cu3BHT 2D Conjugated Coordination Polymer
    Advanced Functional Materials (2024), 2416717 (10.1002/adfm.202416717)
  • Colombo, E. H.; Defaveri, L.; Anteneodo, C.
    Decoding the interaction mediators from landscape-induced spatial patterns
    Physical Review E 111(2025), 014402 (10.1103/PhysRevE.111.014402)
  • Dornelas, V.; de Castro, P.; Calabrese, J. et al.
    Movement bias in asymmetric landscapes and its impact on population distribution and critical habitat size
    Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 480(2024)2297, 20240185 (10.1098/rspa.2024.0185)
  • Fagan, W. F.; Garani Krishnan, A.; Liao, Q. et al.
    Intraspecific encounters can lead to reduced range overlap
    Movement Ecology 12(2024), 58 (10.1186/s40462-024-00501-w)
  • Liou, N.; De, T.; Urbanski, A. et al.
    A clinical microscopy dataset to develop a deep learning diagnostic test for urinary tract infection
    Scientific Data 11(2024), 155 (10.1038/s41597-024-02975-0)
  • Krause, M.; Samolej, J.; Yakimovich, A. et al.
    Vaccinia virus subverts xenophagy through phosphorylation and nuclear targeting of p62.
    Journal of Cell Biology 223(2024)6 (10.1083/jcb.202104129)
  • Samolej, J.; Mendonca, D. C.; Upfold, N. et al.
    Bisbenzimide compounds inhibit the replication of prototype and pandemic potential poxviruses
    Microbiology Spectrum 12(2024)4 (10.1128/spectrum.04072-23)
  • Yakimovich, A.
    Toward the novel AI tasks in infection biology
    mSphere 9(2024)2 (10.1128/msphere.00591-23)
  • Sharma, V.; Yakimovich, A.
    A deep learning dataset for sample preparation artefacts detection in multispectral high-content microscopy
    Scientific Data 11(2024), 232 (10.1038/s41597-024-03064-y)
  • Carlomagno, J. P.; Contrera, G. A.; Grunfeld, A. G. et al.
    Hybrid Isentropic Twin Stars
    Universe 10(2024), 336 (10.3390/universe10090336)
  • Horiuchi, H.; Blaschke, D.
    THSR wave function and non-localized clustering
    European Physical Journal A 60(2024), 174 (10.1140/epja/s10050-024-01319-1)
  • Blaschke, D.; Horiuchi, H.; Ring, P. et al.
    The nuclear many-body problem
    European Physical Journal A 60(2024), 187 (10.1140/epja/s10050-024-01384-6)
  • Hongde, Y.; Yu, J.; Heine, T.
    Physics and chemistry of two-dimensional triangulene-based lattices
    Accounts of Chemical Research 58(2025)1, 61-72 (10.1021/acs.accounts.4c00557)
  • Bas, E. E.; Marlenne, K.; Alvarez, G. et al.
    Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host–Guest Interactions
    Journal of Chemical Theory and Computation 20(2024)21, 9547-9561 (10.1021/acs.jctc.4c01021)
  • Gerein, K.; Unmu Dzujah, D.; Yu, H. et al.
    Laser-Driven Modular Precision Chemistry of Graphene Using λ3-Iodanes
    Angewandte Chemie - International Edition 63(2024)50, e202414090 (10.1002/anie.202414090)
  • Yu, H.; Heine, T.
    Prediction of metal-free Stoner and Mott-Hubbard magnetism in triangulene-based two-dimensional polymers
    Science Advances 10(2024)40, eadq7954 (10.1126/sciadv.adq7954)
  • Heine, T.
    Pentagonal two-dimensional lattices
    Nature Materials 23(2024), 1305-1306 (10.1038/s41563-024-01996-9)
  • Li, W.; Brumme, T.; Heine, T.
    Relaxation effects in transition metal dichalcogenide bilayer heterostructures
    npj 2D Materials and Applications 8(2024), 43 (10.1038/s41699-024-00477-6)
  • Puja, S.; Nina, V.; Heine, T.
    External Electric Field Control of Exciton Motion in Porphyrin-Based Metal Organic Frameworks
    Chemistry - A European Journal 30(2024)33, e202400180 (10.1002/chem.202400180)
  • Wang, Z.; Petkov, P. S.; Zhang, J. et al.
    Benzenehexol-Based 2D Conjugated Metal–Organic Frameworks with Kagome Lattice Exhibiting a Metallic State
    Advanced Functional Materials 34(2024)42, 2404680 (10.1002/adfm.202404680)
  • Emrem, B.; Joswig, J.-O.; Heine, T.
    Precise structure and energy of group 6 transition metal dichalcogenide homo- and heterobilayers in high-symmetry configurations
    2D Materials 11(2024)3, 035011 (10.1088/2053-1583/ad3b0f)
  • Bhauriyal, P.; Heine, T.
    Tailoring photocatalytic water splitting activity of boron–thiophene polymer through pore size engineering
    Journal of Chemical Physics 160(2024), 094712 (10.1063/5.0197992)
  • Cao, Y.; Scharfenberger, U.; Shatwell, T. et al.
    Predicting daily net ecosystem production in shallow lakes from dissolved oxygen saturation levels: a pan-European mesocosm experiment and modelling approach
    Hydrobiologia 853(2025), 471-487 (10.1007/s10750-024-05714-z)
  • Hidalgo-Ogalde, B.; Pinto Ramos, D. I.; Clerc, M. G. et al.
    Nonreciprocal feedback induces migrating oblique and horizontal banded vegetation patterns in hyperarid landscapes
    Scientific Reports 14(2024), 14635 (10.1038/s41598-024-63820-3)
  • Essamade Saufi, A.; Bellenbaum, H.; Read, M. et al.
    FLAIM: A reduced volume ignition model for the compression and thermonuclear burn of spherical fuel capsules
    High Energy Density Physics 53(2024), 101159 (10.1016/j.hedp.2024.101159)
  • Adoni, W. Y. H.; Lorenz, S.; Gloaguen, R. et al.
    Intelligent Swarm: Concept, Design and Validation of Self-Organized UAVs Based on Leader–Followers Paradigm for Autonomous Mission Planning
    Drones 8(2024)10, 575 (10.3390/drones8100575)
  • Cangi, A.
    Bridging the gap in electronic structure calculations via machine learning
    Nature Computational Science 4(2024), 729-730 (10.1038/s43588-024-00707-3)
  • Bas, E. E.; Garcia Alvarez, K. M.; Schneemann, A. et al.
    Robust computational approach for including host-guest interactions in vibrational spectra of layered framework materials
    Journal of Chemical Theory and Computation 20(2024), 9547-9561 (10.1021/acs.jctc.4c01021.)
  • Gawne, T. D.; Bellenbaum, H.; Fletcher, L. B. et al.
    Effects of mosaic crystal instrument functions on x-ray Thomson scattering diagnostics
    Journal of Applied Physics 136(2024), 105902 (10.1063/5.0222072)
  • Ramakrishna, K.; Lokamani, M.; Cangi, A.
    Electrical Conductivity of Warm Dense Hydrogen from Ohm's Law and Time-Dependent Density Functional Theory
    Electronic Structure 6(2024), 045008 (10.1088/2516-1075/ad912b)
  • Luo, T.; Jeppesen, H. S.; Schoekel, A. et al.
    Photocatalytic Dehalogenation of Aryl Halides Mediated by the Flexible Metal–Organic Framework MIL-53(Cr)
    Angewandte Chemie - International Edition (2025), e202422776 (10.1002/anie.202422776)
  • Strönisch, S.; Sander, M.; Meyer, M. et al.
    Prediction of Steady and Unsteady Flow Quantities Using Multiscale Graph Neural Networks
    Journal of Turbomachinery 147(2025)7, 071015 (10.1115/1.4067179)
  • Chakraborty, R.; Rachdi, I.; Thiele, S. T. et al.
    A Spectral and Spatial Comparison of Satellite-Based Hyperspectral Data for Geological Mapping
    Remote Sensing 16(2024), 2089 (10.3390/rs16122089)
  • Shah, K.; Butler, J.; Knaub, A. V. et al.
    Data science education in undergraduate physics: Lessons learned from a community of practice
    American Journal of Physics 92(2024)9, 655-662 (10.1119/5.0203846)
  • Moldabekov, Z.; Vorberger, J.; Dornheim, T.
    From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
    Progress in Particle and Nuclear Physics 140(2025), 104144 (10.1016/j.ppnp.2024.104144)
  • Moldabekov, Z.; Gawne, T. D.; Schwalbe, S. et al.
    Ultrafast Heating-Induced Suppression of d‑Band Dominance in the Electronic Excitation Spectrum of Cuprum
    ACS Omega 9(2024), 25239 (10.1021/acsomega.4c02920)
  • Moldabekov, Z.; Gawne, T.; Schwalbe, S. et al.
    Excitation signatures of isochorically heated electrons in solids at finite wave number explored from first principles
    Physical Review Research 6(2024), 023219 (10.1103/PhysRevResearch.6.023219)
  • Mongeon, B.; Hébert-Doutreloux, J.; Surendran, A. et al.
    Spatial computational modelling illuminates the role of the tumour microenvironment for treating glioblastoma with immunotherapies
    npj Systems Biology and Applications 10(2024)91 (10.1038/s41540-024-00419-4)
  • Cabal, C.; Maciel, G. A.; Martinez Garcia, R.
    Plant antagonistic facilitation across environmental gradients: a soil-resource ecosystem engineering model
    New Phytologist 244(2024)2, 670-682 (10.1111/nph.20053)
  • Hartmann, B.; Ódor, G.; Papp, I. et al.
    Dynamical heterogeneity and universality of power-grids
    Sustainable Energy, Grids and Networks 39(2024), 101491 (10.1016/j.segan.2024.101491)
  • Svensson, P.; Aziz, Y.; Dornheim, T. et al.
    Modelling of warm dense hydrogen via explicit real time electron dynamics: Dynamic structure factors
    Physical Review E 110(2024), 055205 (10.1103/PhysRevE.110.055205)
  • Schwalbe, S.; Schulze, W. T.; Trepte, K. et al.
    Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
    Journal of Chemical Theory and Computation 20(2024)16, 7144-7154 (10.1021/acs.jctc.4c00694)
  • Dornheim, T.; Tolias, P.; Vorberger, J. et al.
    Quantum delocalization, structural order, and density response of the strongly coupled electron liquid
    EPL - Europhysics Letters 147(2024)3, 36001 (10.1209/0295-5075/ad5d88)
  • Dornheim, T.; Tolias, P.; Kalkavouras, F. et al.
    Dynamic exchange correlation effects in the strongly coupled electron liquid
    Physical Review B 110(2024)7, 075137 (10.1103/PhysRevB.110.075137)
  • Poole, H.; Ginnane, M. K.; Millot, M. et al.
    Multimessenger measurements of the static structure of shock-compressed liquid silicon at 100 GPa
    Physical Review Research 6(2024)2, 023144 (10.1103/PhysRevResearch.6.023144)
  • Mitrofanov, A.; Dreimann, O.; Zakirova, K. et al.
    Narrow Bandgap 1D Lead Iodide Perovskite with Aminophenyl Viologen
    Inorganic Chemistry 63(2024)32, 14981-14988 (10.1021/acs.inorgchem.4c01711)
  • Panagiotis, T.; Fotios, K.; Dornheim, T.
    Fourier–Matsubara series expansion for imaginary–time correlation functions
    Journal of Chemical Physics 160(2024)18, 181102 (10.1063/5.0211814)
  • Dornheim, T.; Schwalbe, S.; Tolias, P. et al.
    Ab initio Density Response and Local Field Factor of Warm Dense Hydrogen
    Matter and Radiation at Extremes 9(2024)5, 057401 (10.1063/5.0211407)
  • Gawne, T. D.; Moldabekov, Z.; Humphries, O. S. et al.
    Ultrahigh Resolution X-ray Thomson Scattering Measurements of Electronic Structures
    Physical Review Letters 109(2024)24, L241112 (10.1103/PhysRevB.109.L241112)
  • Dornheim, T.; Schwalbe, S.; Böhme, M. et al.
    Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
    Journal of Chemical Physics 160(2024)16, 164111 (10.1063/5.0206787)
  • Weber, D.; Ehrig, S.; Schropp, A. et al.
    Live Iterative Ptychography
    Microscopy and Microanalysis 30(2024), 103-117 (10.1093/mam/ozae004)
  • Bosoni, E.; Beal, L.; Bercx, M. et al.
    How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
    Nature Reviews Physics 6(2024), 45-58 (10.1038/s42254-023-00655-3)
  • Tolias, P.; Lucco Castello, F.; Kalkavouras, F. et al.
    Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid
    Physical Review B 109(2024)12, 125134 (10.1103/PhysRevB.109.125134)
  • Prasoon, A.; Yang, H.; Hambsch, M. et al.
    On-water surface synthesis of electronically coupled 2D polyimide-MoS2 van der Waals heterostructure
    Communications Chemistry 6(2023)1, 280 (10.1038/s42004-023-01081-3)
  • Carlomagno, J. P.; Contrera, G.; Grunfeld, A. G. et al.
    Thermal twin stars within a hybrid equation of state based on a nonlocal chiral quark model compatible with modern astrophysical observations
    Physical Review D 109(2024), 043050 (10.1103/PhysRevD.109.043050)
  • Eingorn, M.; O’Briant, B.; Diouf, A. et al.
    Backreaction in cosmic screening approach’
    Physics Letters B 839(2023), 137797 (10.1016/j.physletb.2023.137797)
  • Seibel, J.; Fittolani, G.; Mir Hosseini, S. H. et al.
    Visualizing Chiral Interactions in Carbohydrates Adsorbed on Au(111) by High-Resolution STM Imaging
    Angewandte Chemie 62(2023)39, e202305733 (10.1002/anie.202305733)
  • Nolkemper, K.; Antonietti, M.; Kühne, T. D.-S. et al.
    Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures
    Journal of Physical Chemistry C 128(2023)1, 330-338 (10.1021/acs.jpcc.3c03539)
  • Schade, R.; Kenter, T.; Elgabarty, H. et al.
    Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
    International Journal of High Performance Computing Applications 37(2023)5, 530-538 (10.1177/10943420231177631)
  • Avateev, O.; Nolkemper, K.; Kühne, T. D.-S. et al.
    Extent of carbon nitride photocharging controls energetics of hydrogen transfer in photochemical cascade processes
    Nature Communications 14(2023)1, 7684 (10.1038/s41467-023-43328-6)
  • Haldar, S.; Bhauriyal, P.; Ramuglia, A. R. et al.
    Sulfide-Bridged Covalent Quinoxaline Frameworks for Lithium–Organosulfide Batteries
    Advanced Materials 35(2023)16, 2210151 (10.1002/adma.202210151)
  • Roy, P. K.; Antonatos, N.; Li, T. et al.
    2D Few-Layered PdPS: Toward High-Efficient Self-Powered Broadband Photodetector and Sensor
    ACS Applied Materials and Interfaces 15(2023)1, 1859-1870 (10.1021/acsami.2c18125)
  • Senkovska, I.; Bon, V.; Abylgazina, L. et al.
    Understanding MOF Flexibility: An Analysis Focused on Pillared Layer MOFs as a Model System}
    Angewandte Chemie 62(2023)33, e202218076 (10.1002/anie.202218076)
  • Yu, H.; Sun, J.; Heine, T.
    Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues
    Journal of Chemical Theory and Computation 19(2023)12, 3486-3497 (10.1021/acs.jctc.3c00175)
  • Vogelsberg, E.; Moors, M.; Sorokina, A. S. et al.
    Solution-Processed Formation of DNA-Origami-Supported Polyoxometalate Multi-Level Switches with Countercation-Controlled Conductance Tunability
    Chemistry of Materials 35(2023)14, 5447-5457 (10.1021/acs.chemmater.3c00776)
  • Gärtlein, C.; Ivanytskyi, O.; Sagun, V. et al.
    Hybrid star phenomenology from the properties of the special point
    Physical Review D 108(2023), 114028-1-114028-13 (10.1103/PhysRevD.108.114028)
  • Yu, H.; Heine, T.
    Magnetic Coupling Control in Triangulene Dimers
    Journal of the American Chemical Society 145(2023)35, 19303-19311 (10.1021/jacs.3c05178)
  • Schwarz, A.; Alon-Yehezkel, H.; Levi, A. et al.
    Thiol-based defect healing of WSe2 and WS2
    npj 2D Materials and Applications 7(2023)1, 59 (10.1038/s41699-023-00421-0)
  • Mendgen, P.; Dejid, N.; Olson, K. et al.
    Nomadic ungulate movements under threat: Declining mobility of Mongolian gazelles in the Eastern Steppe of Mongolia
    Biological Conservation 286(2023), 110271 (10.1016/j.biocon.2023.110271)
  • Haldar, S.; Waentig, A. L.; Ramuglia, A. R. et al.
    Covalent Trapping of Cyclic-Polysulfides in Perfluorinated Vinylene-Linked Frameworks for Designing Lithium-Organosulfide Batteries
    ACS Energy Letters 8(2023)12, 5098-5106 (10.1021/acsenergylett.3c01548)
  • Shu, X.; Hu, L.; Heine, T. et al.
    Rational Molecular Design of Redox-Active Carbonyl-Bridged Heterotriangulenes for High-Performance Lithium-Ion Batteries
    Advanced Science 11(2024)6, 2306680 (10.1002/advs.202306680)
  • Zang, Y.; Wu, Q.; Wang, S. et al.
    Unveiling Pseudo-Inert Basal Plane for Electrocatalysis in 2D Semiconductors: Critical Role of Reversal-Activation Mechanism
    Advanced Energy Materials (2024), 2303953 (10.1002/aenm.202303953)
  • Chen, D.-H.; Vankova, N.; Jha, G. et al.
    Ultrastrong Electron-Phonon Coupling in Uranium-Organic Frameworks Leading to Inverse Luminescence Temperature Dependence
    Angewandte Chemie 63(2024)11, e202318559 (10.1002/anie.202318559)
  • Martinetto, V.; Shah, K.; Cangi, A. et al.
    Inverting the Kohn-Sham equations with physics-informed machine learning
    Machine Learning: Science and Technology 5(2024), 015050 (10.1088/2632-2153/ad3159)
  • Stein, F.; Hutter, J.
    Massively Parallel Implementation of Gradients within the Random Phase Approximation: Application to the Polymorphs of Benzene
    Journal of Chemical Physics 160(2024)2, 024120 (10.1063/5.0180704)
  • Zeng, Z.; Wodaczek, F.; Liu, K. et al.
    Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
    Nature Communications 14(2023), 6131 (10.1038/s41467-023-41865-8)
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    Imposing correct jellium response is key to predict the density response by orbital-free DFT
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