DMA
Matter > Matter and Technologies - All Topics
The 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
- Erforschung der Ausbreitung invasiver Tierarten
- Wild mammals moved farther during severe COVID-19 lockdowns
- Ricardo Martínez-García wins international career award in complex systems’ research
- Internationales Projekt EVERSE startet
- Artificial intelligence boosts super-resolution microscopy
- Helmholtz investiert 23 Millionen Euro in Forschung zu KI-Grundlagenmodellen
- How plant communities change when conquering uninhabited ground
- Important step for research and industry: AI-capable supercomputer “ELBJUWEL” to be built in Saxony
- Synergy Grant from the European Research Council for Thomas Heine
- Lichtmikroskopie: Computermodell ermöglicht bessere Bilder
- Intelligent swarm: Working in a team is also relevant for drones
- New catalysts for more sustainability: CASUS scientist receives 1.8 million euros from BMBF “Quantum Future” program
Involved HZDR institutes
Collaborations
- Deutsches Elektronen-Synchrotron DESY
- Forschungszentrum Jülich
- GSI Helmholtzzentrum für Schwerionenforschung
- Helmholtz-Zentrum Berlin
- Helmholtz-Zentrum hereon
- Karlsruhe Institute of Technology
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) - Moldabekov, Z.; Shao, X.; Pavanello, M. et al.
Imposing correct jellium response is key to predict the density response by orbital-free DFT
Physical Review B 108(2023)23, 235168 (10.1103/PhysRevB.108.235168) - Davoodi Monfared, M.; Batista, A.; Mertel, A. et al.
A Web-Based COVID-19 Tool for Testing Residents in Retirement Homes: Development Study
JMIR Formative Research 7(2023), e45874 (10.2196/45875) - Tucker, M.; Schipper, A.; Adams, T. et al.
Behavioral responses of terrestrial mammals to COVID-19 lockdowns
Science 380(2023), 1059-1064 (10.1126/science.abo6499) - de Oliveira Silvano, N.; Barci, D. G.
The role of multiplicative noise in critical dynamics
Physica A: Statistical Mechanics and its Applications 630(2023), 129246 (10.1016/j.physa.2023.129246) - Callow, T. J.; Nikl, J.; Kraisler, E. et al.
Physics-enhanced neural networks for equation-of-state calculations
Machine Learning: Science and Technology 4(2023), 045055 (10.1088/2632-2153/ad13b9) - Jorge, D. C. P.; Martinez Garcia, R.
Demographic effects of aggregation in the presence of a component Allee effect
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