Research Fields

DMA

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 Killig 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

Involved HZDR institutes

Collaborations

Contacts

Publications

Habershon, S.; Nenoff, K.; Kraemer, G. et al.
The spatiotemporal dynamics of COVID-19 in Europe: time-series clustering maps 5 distinct trajectories to spatial patterns
Population Health Metrics 23(2025), 44 (10.1186/s12963-025-00405-w)
Demers, J.; Fagan, W.; Potluri, S. et al.
Testing-isolation interventions will likely be insufficient to contain future novel disease outbreaks
Mathematical Biosciences 384(2025), 109432 (10.1016/j.mbs.2025.109432)
Fagan, W. F.; Krishnan, A. G.; Fleming, C. H. et al.
Wild canids and felids differ in their reliance on reused travel routeways
Proceedings of the National Academy of Sciences of the United States of America 122(2025)40, e2401042122 (10.1073/pnas.2401042122)
Yakimovich, A.; Hecht, M.
Roadmap on deep learning for microscopy
Journal of Physics: Photonics 8(2026), 012501 (10.1088/2515-7647/ae0fd1)
Jain, S. B.; Shao, Z.; Hecht, M.
Automated detection of potential artifacts in machine learning based bio-image segmentation
Machine Learning: Science and Technology 6(2025), 045029 (10.1088/2632-2153/ae1546)
Naik, P. R.; Chakraborty, R.; Thiele, S. T. et al.
Scalable Hyperspectral Enhancement via Patch-Wise Sparse Residual Learning: Insights from Super-Resolved EnMAP Data
Remote Sensing 17(2025)11, 1878 (10.3390/rs17111878)
Mahato, B.; Blaschke, D.; Ebert, D.
Beth-Uhlenbeck equation for the thermodynamics of fluctuations in a generalized (2+1)D Gross-Neveu model
Physical Review D 112(2025), 036013 (10.1103/s5jq-tgz6)
Bharti, J.; Odutola, J.; Hajiahmadi, Z. et al.
NH3-Guided Low-Temperature Nanostructural Refinement Boosts Visible-Light-Driven H2O2 Synthesis in Ionic Carbon Nitrides
Advanced Materials 38(2026)7, e10585 (10.1002/adma.202510585)
Hajiahmadi, Z.; Lo Presti, A.; Shahab Naghavi, S. et al.
Theory-Guided Discovery of Ion-Exchanged Poly(heptazine Imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory
Journal of the American Chemical Society 148(2026)2, 2165-2174 (10.1021/jacs.5c09930)
Vinod Muthachikavil, A.; von Appen, A.; Kühne, T. D.-S.
Computational Characterization of the Role of LEM2/LaminA Interactions on the Stability of BAF-Dimer Using Molecular Simulations
Proteins: Structure, Function, and Bioinformatics 94(2026)5, 1104-1114 (10.1002/prot.70105)
Calvani, D.; Jiao, A.; Kock, T. J. F. et al.
Computational modeling and self-assembly synthesis of borazine-based free-standing molecular-thin films
Langmuir 42(2026), 2314-2327 (10.1021/acs.langmuir.5c05963)
Mandalia, R.; Trushin, E.; Stein, F. et al.
Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K
The Journal of Chemical Physics 163(2025), 224115 (10.1063/5.0304890)
Karami, A.; Luo, H.; Mir Hosseini, S. H. et al.
Role of light and heavy alkalis in Cu (In, Ga) Se2 absorbers
Journal of Physics: Energy 8(2026), 015010 (10.1088/2515-7655/ae1daa)
Gandon, A.; Baiardi, A.; Rossmannek, M. et al.
Quantum computing in spin-adapted representations for efficient simulations of spin systems
PRX Quantum 6(2025), 030306 (10.1103/dbnd-sl4j)
Zou, H.; Magnusson, E.; Brunander, H. et al.
Multireference error mitigation for quantum computation of chemistry
Digital Discovery 4(2025), 2521-2533 (10.1039/D5DD00202H)
Menezes Dos Santos, R.; Calabrese, J.; Fagan, W. F. et al.
The range-resident logistic model: a new framework to formalize the population-dynamics consequences of range residency
Ecology Letters 28(2025)12, e70269 (10.1111/ele.70269)
Ikkala, L.; Ismail, I.; Wolff, F. et al.
Remote sensing applications for monitoring restoration outcomes in boreal forestry-drained peatlands - Reviewed applications and future potential
Remote Sensing of Environment 333(2026), 115093 (10.1016/j.rse.2025.115093)
Singhvi, P.; Vankova, N.; Heine, T.
Band Alignment in In-Oxo Metal Porphyrin SURMOF Heterojunctions
Advanced Functional Materials (2026), e12194 (10.1002/adfm.202512194)
Feuerstein, L.; Esme Bas, E.; Golze, D. et al.
Nitrile Groups as Build-In Molecular Sensors for Interfacial Effects at Electrocatalytically Active Carbon−Nitrogen Materials
ACS Applied Materials and Interfaces 17(2025), 23996-24004 (10.1021/acsami.5c02366)
Zhu, X.; Zhou, X.; Cai, L. et al.
Alkali Metalation Enables Natural Anthraquinone Derivatives as Sustainable Cathode Materials for Lithium-Ion Batteries
Advanced Science 12(2025)44, e13052 (10.1002/advs.202513052)
Guo, J.; Guo, Y.; Zhang, M. et al.
Exploring Three-Dimensional Porphyrin-Based Covalent Organic Frameworks with Outstanding Solar Energy Conversion
Journal of the American Chemical Society 147(2025)33, 30369-30379 (10.1021/jacs.5c09844)
Singh, A.; Bhauriyal, P.; Quincke, L. et al.
Covalent Organic Framework Bipolar Pseudocapacitive Electrodes in an All-Organic Symmetric Lithium-Ion Battery
Advanced Energy Materials 15(2025)37 (10.1002/aenm.202501494)
Chandran Ranjeesh, K.; Javaregowda, B. H.; Gaber, S. et al.
Heteroatom-Synergistic Effect on Anchoring Polysulfides In Chalcone-Linked Nanographene Covalent Organic Frameworks for High-Performance Li─S Batteries
Advanced Science 12(2025)16, 2415897 (10.1002/advs.202415897)
Arcudia, J.; Heine, T.; Merino, G.
Deciphering the stacking language of honeycomb bilayer materials
Matter 8(2025), 101987 (10.1016/j.matt.2025.101987)
Zhang, T.; Chen, S.; Petkov, P. S. et al.
Two-dimensional polyaniline crystal with metallic out-of-plane conductivity
Nature 638(2025), 411-417 (10.1038/s41586-024-08387-9)
Blaschke, D.; Röpke, F. K.; Röpke, G.
Universality and variability of the heavy r-process element abundance pattern from a nonequilibrium approach
Frontiers in Astronomy and Space Sciences 12(2025), 1733496 (10.3389/fspas.2025.1733496)
Röpke, G.; Blaschke, D.; Röpke, F. K.
Distribution of Heavy-Element Abundances Generated by Decay from a Quasi-Equilibrium State
Universe 11(2025)10, 323-355 (10.3390/universe11100323)
Jasinski, J.; Gucci, F.; Brumme, T. et al.
Spin Injection and Emission Helicity Switching in a 2D Perovskite/WSe2 Heterostructure
Nano Letters 26(2026)14, 4621-4629 (10.1021/acs.nanolett.5c06501)
Zhiyong Wang, D.; Hio-Ieng Un, D.; Tsai-Jung, L. et al.
A Low-Symmetry Copper Benzenehexathiol Coordination Polymer with In-Plane Electrical Anisotropy
Angewandte Chemie 137(2025)13, e202423341 (10.1002/ange.202423341)
Falorsi, F.; Zhao, S.; Liu, K. et al.
Interlayer charge transfer in graphene–2D polyimide heterostructures
2D Materials 12(2025)2, 025011 (10.1088/2053-1583/adac6e)
Di Valentino, E.; Levi Said, J.; Riess, A. et al.
The CosmoVerse White Paper: Addressing observational tensions in cosmology with systematics and fundamental physics
Physics of the Dark Universe 49(2025), 101965 (10.1016/j.dark.2025.101965)
Katbashev, A.; Schade, R.; Lass, M. et al.
Submatrix and GPU-accelerated implementation of density matrix tight-binding
The Journal of Chemical Physics 163(2025), 132501 (10.1063/5.0271379)
Alibagheri, E.; Khazaei, M.; Rabihavi, B. et al.
Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials
ACS Materials Letters 7(2025), 3527-3536 (10.1021/acsmaterialslett.5c00809)
Yang, Y.; Wu, Y.; Liu, C. et al.
On-liquid surface synthesis of diyne-linked two-dimensional polymer crystals
Nature Communications 16(2025), 8243 ( (10.1038/s41467-025-63768-6)
Iannuzzi, M.; Wilhelm, J.; Stein, F. et al.
The CP2K Program Package Made Simple
Journal of Physical Chemistry B 130(2026)4, 1237-1310 (10.1021/acs.jpcb.5c05851)
Khajeh, S.; Mayelifartash, A.; Ranjbar, A. et al.
Efficient Hybrid Machine Learning Model for Inverse Design of Porous Boron Nitride with High Thermal Conductivity
Solid State Communications 404(2025), 116051 (10.1016/j.ssc.2025.116051)
Luo, Y.; Beerbaum, M.; Röher, S. et al.
2D Conjugated Metal–Organic Frameworks as Electrocatalysts for Boosting Glycerol Upgrading Coupled with Hydrogen Production
Angewandte Chemie 64(2025), e202502425 (10.1002/ange.202502425)
Sam, A.; MS, B.; Kühne, T. D.-S.
Electron correlation effects and spin-liquid state in the herbertsmithite kagome lattice
Physical Review Research 7(2025), 013165 (10.1103/PhysRevResearch.7.013165)
Khazaei, M.; Bagheri, M.; Ranjbar, A. et al.
Diverse surface reconstructions in MAX phases
Nanoscale 17(2025), 24184-24195 (10.1039/D5NR02421H)
Ghassemi Tabrizi, S.; Henderson, T. M.; Kühne, T. D.-S. et al.
Scalable implementation of mean-field and correlation methods based on Lie-algebraic similarity transformation of spin Hamiltonians in the Jordan-Wigner representation
Journal of Chemical Theory and Computation 21(2025)21, 10988-11003 (10.1021/acs.jctc.5c01412)
De, T.; Thangamani, S.; Urbanski, A. et al.
A digital photography dataset for Vaccinia Virus plaque quantification using Deep Learning
Scientific Data 12(2025)719 (10.1038/s41597-025-05030-8)
Costa Guedes, B.; da Silva Machado, E.; B. L. Martins, J. et al.
Exploring the Electronic Structure of Graphene and Graphene Ultrathin Films with Adsorbed Lithium
Journal of Physical Chemistry C 129(2025)16 (10.1021/acs.jpcc.4c08241)
Costa Guedes, B.; Chakraborty, N.; Harchol, A. et al.
Change in Magnetic Order in NiPS3 Single Crystals Induced by a Molecular Intercalation
Chemistry of Materials 37(2025)10 (10.1021/acs.chemmater.4c02724)
Costa Guedes, B.; M. León, A.; Heine, T. et al.
Interlayer magnetic coupling in FePS3 and NiPS3 stacked bilayers from first principles
2D Materials 12(2025), 025023 (10.1088/2053-1583/adb6ba)
Peter Böhme, M.; Martin, W.; Bellenbaum, H. et al.
Correlation function metrology for warm dense matter: Recent developments and practical guidelines
Physics of Plasmas 33(2026), 042701 (10.1063/5.0304837)
Tahmasbi, H.; Beerbaum, M.; Brzoza, B. et al.
Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems
The Journal of Chemical Physics 163(2025), 214115 (10.1063/5.0303825)
Ojha, D.; Kühne, T. D.-S.
Time-resolved vSFG of the water–air interface in an external field
Physical Chemistry Chemical Physics 27(2025), 19338-19346 (10.1039/D5CP01877C)
Pinto Ramos, D. I.; Clerc, M. G.; Makhoute, A. et al.
Aperiodic clustered and periodic hexagonal vegetation spot arrays explained by inhomogeneous environments and climate trends in arid ecosystems
Geophysical Research Letters 52(2025)21, e2025GL118462 (10.1029/2025GL118462)
Tolias, P.; Dornheim, T.; Vorberger, J.
Kinetic contribution to the arbitrary order odd frequency moments of the dynamic structure factor
Contributions to Plasma Physics (2026) (10.1002/ctpp.70090)
Hamann, P.; Vorberger, J.; Dornheim, T.
Reweighting scheme for the calculation of grand-canonical expectation values in quantum Monte Carlo simulations with a fermion sign problem
Contributions to Plasma Physics (2026), e70091 (10.1002/ctpp.70091)
Dornheim, T.; Svensson, P.; Hamann, P. et al.
Reweighting estimator for path integral Monte Carlo simulations of fictitious identical particles
The Journal of Chemical Physics 163(2025), 154101 (10.1063/5.0297058)
Gonin, M.; Hasinger, G.; Blaschke, D. et al.
Primordial black-hole formation and heavy r-process element synthesis from the cosmological QCD transition.
European Physical Journal A 61(2025)7, 170 (10.1140/epja/s10050-025-01639-w)
Silvano de Oliveira, N.; Valeriano, J.; Hernandez-Garcia, E. et al.
Flow spatial structure determines pattern instabilities in nonlocal models of population dynamics
Communications Physics 8(2025), 326 (10.1038/s42005-025-02246-3)
Afshari, M.; Morris, S.
The effect of Coulomb binary collisions and the measured tempo-spatial profiles of laser pulses on ion acceleration
Plasma Physics and Controlled Fusion 67(2025), 065002 (10.1088/1361-6587/add372)
Svensson, P.; Kalkavouras, F.; Hernandez Acosta, U. et al.
Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
The Journal of Physical Chemistry Letters 16(2025)41, 10639-10646 (10.1021/acs.jpclett.5c02193)
Peksa, P.; Ptak, M.; Dyksik, M. et al.
Tunable Broadband Emission via Self-Trapped Exciton and Mn2+ Energy Transfer in Zero-Dimensional Hybrid Manganese Bromide
Small 21(2025)38, e04786 (10.1002/smll.202504786)
Martin, W.; Nilsen, J.; Fletcher, L. et al.
Characterizing laser-heated polymer foams with simultaneous x-ray fluorescence spectroscopy and Thomson scattering at the Matter in Extreme Conditions Endstation at LCLS
Physics of Plasmas 32(2025), 072701 (10.1063/5.0267033)
Moldabekov, Z.; Shao, X.; Bellenbaum, H. et al.
Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
Physical Review Letters 11(2026), 025401 (10.1063/5.0297301)
Ayriyan, A.; Blaschke, D.; Pablo Carlomagno, J. et al.
Bayesian Analysis of Hybrid Neutron Star EOS Constraints within an Instantaneous Nonlocal Chiral Quark Matter Model
Universe 11(2025), 141 (10.3390/universe11050141)
Gärtlein, C.; Sagun, V.; Ivanytskyi, O. et al.
Fastest spinning millisecond pulsars: Indicators for quark matter in neutron stars?
Physical Review D 111(2025), 123021 (10.1103/PhysRevD.111.123021)
Chanlaridis, S.; Ohse, D.; Alvarez-Castillo, D. E. et al.
Formation of twin compact stars in low-mass X-ray binaries. Implications for eccentric and isolated millisecond pulsar populations
Astronomy and Astrophysics 695(2025), A16 (10.1051/0004-6361/202452259)
Yang, H.; Synnatschke, K.; Yoon, J. et al.
Solution-Processable Electronic-Grade 2D WTe2 Enabled by Synergistic Dual Ammonium Intercalation
ACS Nano 19(2025), 14309-14317 (10.1021/acsnano.5c01224)
Benedix Robles, A.; Hofmann, P.-A.; Chuna, T. M. et al.
PyLIT: Reformulation and implementation of the analytic continuation problem using kernel representation methods
Computer Physics Communications 319(2026), 109904 (10.1016/j.cpc.2025.109904)
Chuna, T. M.; Vorberger, J.; Tolias, P. et al.
Second roton feature in the strongly coupled electron liquid
The Journal of Chemical Physics 163(2025), 034117 (10.1063/5.0281085)
Moldabekov, Z.; Schwalbe, S.; Gawne, T. D. et al.
Applying the Liouville–Lanczos method of time-dependent density-functional theory to warm dense matter
Matter and Radiation at Extremes 10(2025), 047601 (10.1063/5.0263947)
Surendran, A.; Pinto Ramos, D. I.; Menezes Dos Santos, R. et al.
Spatial moment dynamics and biomass density equations provide complementary, yet limited, descriptions of pattern formation in individual-based simulations
Physica D 477(2025), 134703 (10.1016/j.physd.2025.134703)
Koner, K.; Das, K.; Paitandi, R. et al.
Photoconductivity Switching in Semiconducting Two-dimensional Crystals via Molecular Tetris
Journal of the American Chemical Society 147(2025)11, 9972-9980 (10.1021/jacs.5c01223)
Dornheim, T.; Chuna, T. M.; Bellenbaum, H. et al.
Application of a spherically averaged pair potential in ab initio path integral Monte Carlo simulations of the warm dense electron gas
Physical Review E 112(2025), 035203 (10.1103/lj9c-bh48)
Chuna, T. M.; Barnfield, N.; Vorberger, J. et al.
Estimates of the dynamic structure factor for the finite temperature electron liquid via analytic continuation of path integral Monte Carlo data
Physical Review B 112(2025), 125112 (10.1103/4d4b-kgtk)
Bellenbaum, H.; Böhme, M. P.; Bonitz, M. et al.
Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen
Physical Review Research 7(2025), 033016 (10.1103/9d7r-1xbm)
Dornheim, T.; Moldabekov, Z.; Schwalbe, S. et al.
Fermionic Free Energies from Ab Initio Path Integral Monte Carlo Simulations of Fictitious Identical Particles
Journal of Chemical Theory and Computation 21(2025)15, 7290-7303 (10.1021/acs.jctc.5c00301)
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)
Tamoev, K.; Chugh, M.; Mir Hosseini, S. H. et al.
Tight Binding Molecular Dynamics Study of Growth of Nanostructure Materials
Modelling and Simulation in Materials Science and Engineering 33(2025)2, 025001 (10.1088/1361-651X/ada052)
Ghassemi Tabrizi, S.; Kühne, T. D.-S.
Simultaneous Spin and Point-Group Adaptation in Exact Diagonalization of Spin Clusters
Magnetism 5(2025)1, 8 (10.3390/magnetism5010008)
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)
Wicaksono, D. C.; Hernandez Acosta, U.; Thekke Veettil, S. K. et al.
Minterpy: multivariate polynomial interpolation in Python
Journal of Open Research Software 10(2025)109, 7702 (10.21105/joss.07702)
Chuna, T. M.; Barnfield, N.; Dornheim, T. et al.
Dual formulation of the maximum entropy method applied to analytic continuation of quantum Monte Carlo data
Journal of Physics A 58(2025), 335203 (10.1088/1751-8121/adf924)
Dornheim, T.; Bonitz, M.; Moldabekov, Z. et al.
Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations
Physical Review B 111(2025), 115149 (10.1103/PhysRevB.111.115149)
Dornheim, T.; Tolias, P.; Moldabekov, Z. et al.
η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid
Physical Review Research 7(2025), 023250 (10.1103/4n7x-78fs)
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
The 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
The 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)
Hollins, J.; Fleming, C.; Calabrese, J. et al.
Home range spillover in habitats with impassable boundaries: Causes, biases, and corrections using autocorrelated kernel density estimation
Methods in Ecology and Evolution 16(2025)12, 2945-2959 (10.1111/2041-210X.70082)
Noble, D. W.; Xirocostas, Z. A.; Wu, N. C. et al.
The promise of community-driven preprints in ecology and evolution
Proceedings of the Royal Society B: biological Sciences 292(2025)2039, 20241487 (10.1098/rspb.2024.1487)
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 35(2025)10, 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)
Cangi, A.; Fiedler, L.; Brzoza, B. et al.
Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
Computer Physics Communications 314(2025), 109654 (10.1016/j.cpc.2025.109654)
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)
Wyrzykowska, M.; della Maggiora Valdes, G. E.; Deshpande, N. et al.
A Benchmark for Virus Infection Reporter Virtual Staining in Fluorescence and Brightfield Microscopy
Scientific Data 12(2025), 886 (10.1038/s41597-025-05194-3)
Li, R.; Yushkevich, A.; Chu, X. et al.
DeBCR: a sparsity-efficient framework for image enhancement through a deep-learning-based solution to inverse problems
Communications Engineering 5(2026), 25 (10.1038/s44172-025-00582-4)
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)
Pinto Ramos, D. I.; Alfaro-Bittner, K.; Rojas, R. G. et al.
Noise-induced nonreciprocal topological dissipative solitons in directionally coupled chains and lattices
Nonlinear Dynamics 113(2025), 15321-15333 (10.1007/s11071-025-10929-3)
Pinto Ramos, D. I.
Exact expression for the propagating front velocity in nonlinear discrete systems under nonreciprocal coupling
Physica D 476(2025), 134665 (10.1016/j.physd.2025.134665)
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
The Journal of Chemical Physics 160(2024), 094712 (10.1063/5.0197992)
Ghasemifard, A.; Kuc, A. B.; Heine, T.
Computational guide to optimize electric conductance in MoS2 films
ACS Applied Materials and Interfaces 17(2025)27, 39595-39604 (10.1021/acsami.5c05099)
Bellenbaum, H.; Bachmann, B.; Kraus, D. et al.
Towards Model-free Temperature Diagnostics of Warm Dense Matter from Multiple Scattering Angles
Applied Physics Letters 126(2025)4, 044104 (10.1063/5.0248230)
Tolias, P.; Kalkavouras, F.; Dornheim, T. et al.
Dynamic properties of the warm dense uniform electron gas with the qSTLS dielectric scheme
Contributions to Plasma Physics 65(2025)8-9, e70014 (10.1002/ctpp.70014)
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)
Tolias, P.; Dornheim, T.; Vorberger, J.
On the density-density correlations of the non-interacting finite temperature electron gas
Contributions to Plasma Physics 65(2025)8-9, e202400135 (10.1002/ctpp.202400135)
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)
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)
Moldabekov, Z.; Shao, X.; Pavanello, M. et al.
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
Electronic Structure 7(2025)1, 015006 (10.1088/2516-1075/adbf5a)
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 64(2025)13, e202422776 (10.1002/anie.202422776)
Dornheim, T.; Bellenbaum, H.; Bethkenhagen, M. et al.
Model-free Rayleigh weight from x-ray Thomson scattering measurements
Physics of Plasmas 32(2025), 052712 (10.1063/5.0238630)
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)
Dornheim, T.; Tolias, P.; Moldabekov, Z. et al.
Short wavelength limit of the dynamic Matsubara local field correction
Contributions to Plasma Physics 65(2025)8-9, e70000 (10.1002/ctpp.70000)
Dornheim, T.; Moldabekov, Z.; Schwalbe, S. et al.
Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter
Physical Review Letters 111(2025)4, L041114 (10.1103/PhysRevB.111.L041114)
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)
Hernandez Acosta, U.; Kämpfer, B.
Note on Klein-Nishina effect in strong-field QED: the case of nonlinear Compton scattering
European Physical Journal D 79(2025)4, 36 (10.1140/epjd/s10053-025-00981-4)
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
The Journal of Chemical Physics 160(2024)18, 181102 (10.1063/5.0211814)
Dornheim, T.; Döppner, T.; Tolias, P. et al.
Unraveling electronic correlations in warm dense quantum plasmas
Nature Communications 16(2025), 5103 (10.1038/s41467-025-60278-3)
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
The 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
The 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, T.; Andriasyan, V.; Yakimovich, A.
PyPlaque: An Open-source Python Library for Phenotypic Analysis of Virus Plaque Assays
Scientific Reports 15(2025), 36187 (10.1038/s41598-025-20075-w)
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
Journal of the Royal Society Interface 21(2024), 20240042 (10.1098/rsif.2024.0042)
Dornheim, T.; Schwalbe, S.; Moldabekov, Z. et al.
Ab initio path integral Monte Carlo simulations of the uniform electron gas on large length scales
The Journal of Physical Chemistry Letters 15(2024), 1305-1313 (10.1021/acs.jpclett.3c03193)
Saraiva De Menezes, J. F.
Comparando las estimaciones de selección de hábitat mediante modelos de distribución de especies y step selection functions
Ecosistemas 32(2023)2, 2455 (10.7818/ECOS.2455)
Kotler, B. P.; Saraiva De Menezes, J. F.; Mitchell, W. A. et al.
G-functions as a conceptual tool for preserving and (if need be) triaging biodiversity
Evolutionary Ecology Research 2023(2023), 45-64
Nikolov, S.; Ramakrishna, K.; Rohskopf, A. et al.
Probing Iron in Earth's Core With Molecular-Spin Dynamics
Proceedings of the National Academy of Sciences of the United States of America 121(2024)51, e2408897121 (10.1073/pnas.2408897121)
Colombo, E. H.; Martinez Garcia, R.; Calabrese, J. et al.
Pulsed interactions unify reaction-diffusion and spatial nonlocal models for biological pattern formation
Journal of Statistical Mechanics: Theory and Experiment 2024(2024)3, 034001 (10.1088/1742-5468/ad2b57)
Davoodi Monfared, M.; Calabrese, J.
Test Center Location Problem: A bi-objective Model and Algorithms
Algorithms 17(2024)4, 135 (10.3390/a17040135)
Tahmasbi, H.; Ramakrishna, K.; Lokamani, M. et al.
Machine Learning-Driven Structure Prediction for Iron Hydrides
Physical Review Materials 8(2024), 033803 (10.1103/PhysRevMaterials.8.033803)
Röpke, G.; Dornheim, T.; Vorberger, J. et al.
Virial coefficients of the Uniform Electron Gas from Path Integral Monte Carlo Simulations
Physical Review E 109(2024), 025202 (10.1103/PhysRevE.109.025202)
Wicaksono, D. C.; Hecht, M.
UQTestFuns: A Python3 library of uncertainty quantification (UQ) test functions
The Journal of Open Source Software (JOSS) 8(2023)90, 5671 (10.21105/joss.05671)
Muhammad, S. R.; Tomasz, W.; Kuc, A. B. et al.
Composition-dependent absorption of radiation in semiconducting MSi2Z4 Monolayers
Physica Status Solidi (B) 261(2024)3, 2300570 (10.1002/pssb.202300570)
Ivimey-Cook, E. R.; Pick, J. L.; Bairos-Novak, K. R. et al.
Implementing code review in the scientific workflow: Insights from ecology and evolutionary biology
Journal of Evolutionary Biology 36(2023)10, 1347-1356 (10.1111/jeb.14230)
Ramakrishna, K.; Lokamani, M.; Baczewski, A. et al.
Impact of electronic correlations on high-pressure iron: insights from time-dependent density functional theory
Electronic Structure 5(2023), 045002 (10.1088/2516-1075/acfd75)
Eschle, J.; Gal, T.; Giordano, M. et al.
Potential of the Julia programming language for high energy physics computing
Computing and Software for Big Science 7(2023)1, 10 (10.1007/s41781-023-00104-x)
Suma Balakrishnan, S. L.; Lokamani, M.; Ramakrishna, K. et al.
Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2
Physical Review B 108(2023), 195149 (10.1103/PhysRevB.108.195149)
Eingorn, M.; Yilmaz, E.; Yukselci, A. E. et al.
Mass density vs. energy density at cosmological scales
Physics Letters B 851(2024), 138564 (10.1016/j.physletb.2024.138564)
Moldabekov, Z.; Schwalbe, S.; Böhme, M. et al.
Bound state breaking and the importance of thermal exchange-correlation effects in warm dense hydrogen
Journal of Chemical Theory and Computation 20(2023), 68-78 (10.1021/acs.jctc.3c00934)
Davoodi Monfared, M.; Senapati, A.; Mertel, A. et al.
On the optimal presence strategies for workplace during pandemics: A COVID-19 inspired probabilistic model
PLOS ONE 18(2023)5, 1 (10.1371/journal.pone.0285601)
Tolias, P.; Dornheim, T.; Moldabekov, Z. et al.
Unravelling the nonlinear ideal density response of many-body systems
EPL - Europhysics Letters 142(2023), 44001 (10.1209/0295-5075/acd3a6)
Dornheim, T.; Tolias, P.; Groth, S. et al.
Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles
The Journal of Chemical Physics 15(2023), 164113 (10.1063/5.0171930)
Maddu, S.; Sturm, D.; Cheeseman, B. L. et al.
STENCIL-NET for equation-free forecasting from data
Scientific Reports 13(2023), 12787 (10.1038/s41598-023-39418-6)
Davoodi Monfared, M.; Rezaei, J.
Bi-sided facility location problems: an efficient algorithm for k-centre, k-median, and travelling salesman problems
International Journal of Systems Science: Operations & Logistics 10(2023)1, 2235814-2235834 (10.1080/23302674.2023.2235814)
Götz, A.; Le Gall, E.; Konrad, U. et al.
LEAPS Data Strategy
European Physical Journal Plus 138(2023), 617 (10.1140/epjp/s13360-023-04189-6)
Eingorn, M.; Yilmaz, E.; Yukselci, A. E. et al.
Suppression of matter density growth at scales exceeding the cosmic screening length
Journal of Cosmology and Astroparticle Physics 05(2024), 083 (10.1088/1475-7516/2024/05/083)
Davoodi Monfared, M.; Batista, A.; Senapati, A. et al.
Personnel Scheduling during the COVID-19 Pandemic: A Probabilistic Graph-Based Approach
Healthcare 11(2023)13, 1917-1934 (10.3390/healthcare11131917)
Moldabekov, Z.; Vorberger, J.; Lokamani, M. et al.
Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
The Journal of Chemical Physics 159(2023), 014107 (10.1063/5.0152126)
Brilenkov, M.; Yilmaz, E.; Eingorn, M.
Cosmological Perturbations Engendered by Discrete Relativistic Species
European Physical Journal C 83(2023), 601 (10.1140/epjc/s10052-023-11803-5)
Blaschke, D.; Cierniak, M.; Ivanytskyi, O. et al.
Thermodynamics of quark matter with multi-quark clusters
European Physical Journal A 60(2024), 14 (10.1140/epja/s10050-023-01229-8)
Maslov, K.; Blaschke, D.
Effect of mesonic off-shell correlations in the PNJL equation of state
Physical Review D 107(2023), 094010 (10.1103/PhysRevD.107.094010)
Dornheim, T.; Böhme, M.; Moldabekov, Z. et al.
Electronic density response of warm dense hydrogen on the nanoscale
Physical Review E 108(2023), 035204 (10.1103/PhysRevE.108.035204)
Hentschel, T. W.; Kononov, A.; Olmstead, A. et al.
Improving dynamic collision frequencies: Impacts on dynamic structure factors and stopping powers in warm dense matter
Physics of Plasmas 30(2023), 062703 (10.1063/5.0143738)
Li, R.; Della Maggiora, G.; Andriasyan, V. et al.
Microscopy image reconstruction with physics-informed denoising diffusion probabilistic model
Communications Engineering 3(2024), 186 (10.1038/s44172-024-00331-z)
Dornheim, T.; Döppner, T.; Baczewski, A. D. et al.
X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain
Scientific Reports 14(2024), 14377 (10.1038/s41598-024-64182-6)
Adoni, W. Y. H.; Lorenz, S.; Shaik Fareedh, J. et al.
Investigation of Autonomous Multi-UAV Systems for Target Detection in Distributed Environment: Current Developments and Open Challenges
Drones 7(2023)4, 263 (10.3390/drones7040263)
Kheybari, S.; Davoodi Monfared, M.; Salimirad, A. et al.
Bioethanol sustainable supply chain design: A multi-attribute bi-objective structure
Computers & Industrial Engineering 180(2023), 109258 (10.1016/j.cie.2023.109258)
Ueberholz, K.; Bozyk, L.; Bussmann, M. et al.
XUV Fluorescence Detection of Laser-Cooled Stored Relativistic Ions
Atoms 11(2023)2, 39 (10.3390/atoms11020039)
Hernandez Acosta, U.; Kämpfer, B.
Strong-field QED in Furry-picture momentum-space formulation: Ward identities and Feynman diagrams
Physical Review D 108(2023)1, 016013 (10.1103/PhysRevD.108.016013)
Kumar, S.; Tahmasbi, H.; Ramakrishna, K. et al.
Transferable Interatomic Potentials for Aluminum from Ambient Conditions to Warm Dense Matter
Physical Review Research 5(2023), 033162 (10.1103/PhysRevResearch.5.033162)
Alston, J.; Keinath, D.; Willis, C. et al.
Environmental drivers of body size in North American bats
Functional Ecology 37(2023)4, 1020-1032 (10.1111/1365-2435.14287)
Ataei, H.; Davoodi Monfared, M.
The p-center problem under locational uncertainty of demand points
Discrete Optimization 47(2023), 100759-100771 (10.1016/j.disopt.2023.100759)
Moldabekov, Z.; Pavanello, M.; Boehme, M. P. et al.
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
Physical Review Research 5(2023)2, 023089 (10.1103/PhysRevResearch.5.023089)
Ser-Giacomi, E.; Martinez Garcia, R.; Dutkiewicz, S. et al.
A Lagrangian model for drifting ecosystems reveals heterogeneity-driven enhancement of marine plankton blooms
Nature Communications 14(2023), 6092 (10.1038/s41467-023-41469-2)
Ódor, G.; Papp, I.; Deng, S. et al.
Synchronization transitions on connectome graphs with external force
Frontiers in Physics 11(2023), 1150246 (10.3389/fphy.2023.1150246)
Dornheim, T.; Tolias, P.; Moldabekov, Z. et al.
Energy response and spatial alignment of the perturbed electron gas
The Journal of Chemical Physics 158(2023)16 (10.1063/5.0146503)
Konar, D.; Sarma, A. D.; Bhandary, S. et al.
A shallow hybrid classical-quantum spiking feedforward neural network for noise-robust image classification
Applied Soft Computing 136(2023), 110099 (10.1016/j.asoc.2023.110099)
Tolias, P.; Lucco Castello, F.; Dornheim, T.
Quantum version of the integral equation theory based dielectric scheme for strongly coupled electron liquids
The Journal of Chemical Physics 158(2023), 141102 (10.1063/5.0145687)
Simoes Silva, I. M.; Fleming, C. H.; Noonan, M. J. et al.
movedesign: Shiny R app to evaluate sampling design for animal tracking movement studies
Methods in Ecology and Evolution 14(2023)9, 2216-2225 (10.1111/2041-210X.14153)
Dornheim, T.; Moldabekov, Z.; Ramakrishna, K. et al.
Electronic Density Response of Warm Dense Matter
Physics of Plasmas 30(2023), 032705 (10.1063/5.0138955)
Dornheim, T.; Böhme, M.; Chapman, D. et al.
Imaginary-time correlation function thermometry: A new, high-accuracy and model-free temperature analysis technique for x-ray Thomson scattering data
Physics of Plasmas 30(2023), 042707 (10.1063/5.0139560)
Dornheim, T.; Wicaksono, D. C.; Suarez Cardona, J. E. et al.
Extraction of the frequency moments of spectral densities from imaginary-time correlation function data
Physical Review B 107(2023)15, 155148 (10.1103/PhysRevB.107.155148)
Konar, D.; Bhattacharyya, S.; Gandhi, T. K. et al.
3D Quantum-inspired Self-supervised Tensor Network for Volumetric Segmentation of Medical Images
IEEE Transaction on Neural Networks and Learning Systems 35(2024)8, 10038494 (10.1109/TNNLS.2023.3240238)
Tripathi, R.; Reza, A.; Su, G. et al.
A network-based approach to identifying correlations between phylogeny, morphological traits and occurrence of fish species in US river basins.
PLOS ONE 18(2023), e0287482 (10.1371/journal.pone.0287482)
Su, G.; Mertel, A.; Brosse, S. et al.
Species invasiveness and community invasibility of US freshwater fish fauna revealed via trait-based analysis
Nature Communications 14(2023)1, 2332 (10.1038/s41467-023-38107-2)
Alston, J.; Fleming, C.; Noonan, M. et al.
Clarifying space use concepts in ecology: range vs. occurrence distributions
Ecology 107(2026)3, e70300 (10.1002/ecy.70300)
Demers, J.; Fagan, W.; Potluri, S. et al.
The relationship between controllability, optimal testing resource allocation, and incubation-latent period mismatch as revealed by COVID-19
Infectious Disease Modelling 8(2023)2, 514-538 (10.1016/j.idm.2023.04.007)
Zavalani, G.; Shehu, E.
A note on the rate of convergence of integration schemes for closed surfaces
Computational and Applied Mathematics 43(2024), 92 (10.1007/s40314-024-02611-y)
Suarez Cardona, J. E.; Hecht, M.
Polynomial differentiation decreases the training time complexity of physics-informed neural networks and strengthens their approximation power
Machine Learning: Science and Technology 4(2023), 045005 (10.1088/2632-2153/acf97a)
Suarez Cardona, J. E.; Hofmann, P.-A.; Hecht, M.
Negative order sobolev cubatures: preconditioners of partial differential equation learning tasks circumventing numerical stiffness
Machine Learning: Science and Technology 5(2024)3, 035029 (10.1088/2632-2153/ad62ac)
Thekke Veettil, S. K.; Zavalani, G.; Hernandez Acosta, U. et al.
Global Polynomial Level Sets for Numerical Differential Geometry of Smooth Closed Surfaces
SIAM Journal on Scientific Computing 45(2023)4, A1995-A2018 (10.1137/22M1536510)
Svensson, P.; Campbell, T.; Graziani, F. et al.
Development of a new quantum trajectory molecular dynamics framework
Philosophical Transactions of the Royal Society A 381(2023), 20220325 (10.1098/rsta.2022.0325)
Moldabekov, Z.; Lokamani, M.; Vorberger, J. et al.
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
The Journal of Chemical Physics 158(2023), 094105 (10.1063/5.0135729)
Moldabekov, Z.; Lokamani, M.; Vorberger, J. et al.
Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
The Journal of Physical Chemistry Letters 14(2023)5, 1326-1333 (10.1021/acs.jpclett.2c03670)
Li, R.; Kudryashev, M.; Yakimovich, A.
A weak-labelling and deep learning approach for in-focus object segmentation in 3D widefield microscopy
Scientific Reports 13(2023)1, 12275 (10.1038/s41598-023-38490-2)
Fan, K.; Dhammapala, R.; Harrington, K. et al.
Machine learning-based ozone and PM2.5 forecasting: Application to multiple AQS sites in the Pacific Northwest
Frontiers in Big Data 6(2023), 1124148 (10.3389/fdata.2023.1124148)
Senapati, A.; Mertel, A.; Schlechte-Welnicz, W. et al.
Estimating cross-border mobility from the difference in peak-timing: A case study in Poland-Germany border regions
Mathematics 12(2024)13, 2065 (10.3390/math12132065)
Fiedler, L.; Modine, N.; Schmerler, S. et al.
Predicting electronic structures at any length scale with machine learning
npj Computational Materials 9(2023)1, 115 (10.1038/s41524-023-01070-z)
Dornheim, T.; Vorberger, J.; Moldabekov, Z. et al.
Analysing the dynamic structure of warm dense matter in the imaginary-time domain: theoretical models and simulations
Philosophical Transactions of the Royal Society A 381(2023)2253 (10.1098/rsta.2022.0217)
Batista German, A. C.; Senapati, A.; Davoodi Monfared, M. et al.
Personnel staffing and scheduling during disease outbreaks: A contact network-based analysis
Computers & Industrial Engineering 193(2024), 110112 (10.1016/j.cie.2024.110112)
Dornheim, T.; Moldabekov, Z.; Tolias, P. et al.
Physical insights from imaginary-time density--density correlation functions
Matter and Radiation at Extremes 8(2023), 056601 (10.1063/5.0149638)
Moldabekov, Z.; Böhme, M.; Vorberger, J. et al.
Ab Initio Static Exchange-Correlation Kernel across Jacob’s Ladder without Functional Derivatives
Journal of Chemical Theory and Computation 19(2023)4, 1286-1299 (10.1021/acs.jctc.2c01180)
Böhme, M.; Moldabekov, Z.; Vorberger, J. et al.
Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
Physical Review E 107(2023)1, 015206 (10.1103/PhysRevE.107.015206)
Ramakrishna, K.; Lokamani, M.; Baczweski, A. D. et al.
Electrical Conductivity of Iron in Earth's Core from Microscopic Ohm's Law
Physical Review B 107(2023)11, 115131 (10.1103/PhysRevB.107.115131)
Callow, T. J.; Kraisler, E.; Cangi, A.
Improved calculations of mean ionization states with an average-atom model
Physical Review Research 5(2023), 013049 (10.1103/PhysRevResearch.5.013049)
Brunner, J.; Calabrese, J.
Detecting mass mortality events in wildlife populations
Conservation Biology 40(2026)1, e70136 (10.1111/cobi.70136)
Mertel, A.; Kalhous, D.; Stachoň, Z.
Metrics for the identification of primary centers of government from historical itineraries: Přemysl Otakar II: A case study
Historical Methods: A Journal of Quantitative and Interdisciplinary History 58(2025)2, 81-98 (10.1080/01615440.2024.2449368)
Simoes Silva, I. M.; Calabrese, J.
Emerging opportunities for wildlife with sustainable autonomous transportation
Frontiers in Ecology and the Environment 22(2024)2, e2697 (10.1002/fee.2697)