Key papers

• The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project (2026)
  Qiming Sun et al.
  6.29
• An Efficient scaled opposite-spin MP2 method for periodic systems (2025)
  Idan Haritan et al.
  5.59
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer (2025)
  Flaviano Della Pia et al.
  5.13
• CrystalDiT: A Diffusion Transformer for Crystal Generation (2025)
  Xiaohan Yi et al.
  5.10
• Phase-selective orbital-charge conversion in $\mathrm{MoTe_2}$ (2026)
  J. L. Costa et al.
  5.01
• Coherent two-dimensional electronic spectroscopy integrated with confocal back focal plane microscopy (2026)
  Trideep Kawde et al.
  5.01
• ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design (2025)
  Xingyu Gao (1) et al.
  4.42
• Alchemical thermodynamic integration for ab initio free-energy calculations in solutions (2026)
  Liangrui Wei et al.
  4.39
• Multiscale ensemble Monte Carlo of transport and gas sensing in monolayer MoS$_2$ (2026)
  Lado Filipovic
  4.39
• Sixteen-State Energy Mapping for First-Principles Four-Spin Ring Exchange: Validation on $La_2CuO_4$ and $SrFeO_2$ (2026)
  Xavier Rocquefelte et al.
  4.39
• Doping tunable charge density waves in misfit layer compounds (2026)
  Hugo Le Du et al.
  4.39
• Thermal and electrical conductivity of a refractory high-entropy alloy after high-pressure torsion: Electron versus phonon contributions (2026)
  Jacqueline Hidalgo-Jimenez et al.
  4.39
• Spatially resolved in-situ characterisation of competing martensitic transformation pathways during nanoscratch in 316H Stainless Steel (2026)
  A. Kareer et al.
  4.39
• Time-resolved ARPES in pumped excitonic systems: Floquet physics induced by excitonic fields (2026)
  Amir Eskandari-asl (Dipartimento di Fisica 'E.R. Caianiello' et al.
  4.39
• Complete Hierarchy of Nonrelativistic Odd-Parity Spin Splitting in Collinear Magnets (2026)
  Yichen Liu et al.
  4.39
• Low-Dose 3D Bonding Mapping Through "Soft" Core-Loss EELS Tomography and Unsupervised Deep Learning (2026)
  Mario Pelaez-Fernandez et al.
  4.33
• Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation (2025)
  Keqiang Yan et al.
  4.30
• Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery (2025)
  Shuyi Jia et al.
  3.64
• Data-driven Design of Metal-Organic Frameworks with Tunable Negative Thermal Expansion (2026)
  Prathami Divakar Kamath et al.
  3.51
• Deciphering Mechanoluminescence: How the Nature of Mechanical Stress and Structural Dimensionality Shape Mechanisms and Responses (2026)
  Alexis Duval et al.
  3.51
• A flexible kinetic Monte Carlo framework for GaN molecular beam epitaxy with adaptive on-the-fly barrier evaluation (2026)
  Sajid Ali et al.
  3.51
• Machine-Learning Potentials for sodium-potassium chloride mixtures: Predicting thermophysical properties and phase behavior of multicomponent salts (2026)
  Karim Zongo et al.
  3.51
• Ultra-broadband and time-resolved depolarized dynamic light scattering for probing molecular dynamics in supercooled liquids and glasses (2026)
  Till B\"ohmer et al.
  3.51
• Stress Drops Associated with Surface Crack Formation in Photo-aged Polypropylene during Three-Point Bending (2026)
  Kazuya Haremaki et al.
  3.51
• Finite-temperature Lanczos for anisotropic spin systems using triple-hybrid high-performance computing (2026)
  J. Schnack (Bielefeld University)
  3.51
• Transformer Atomic Cluster Expansion: TRACE (2026)
  Paramvir Ahlawat
  3.51
• Integrating moment tensor potentials with finite-element modeling for heat transfer prediction in FLiBe-based molten salt systems (2026)
  Mikhail Polovinkin et al.
  3.51
• Pressure-Induced Irreversible Disorder in $\beta^{\prime}$-Mn$_3$(PO$_4$)$_2$: A High-Pressure X-ray Diffraction and Density-Functional Theory Study (2026)
  Ana Melissa P. Brito et al.
  3.51
• Accurate Prediction of the $\alpha \to \beta$ Phase Transformation Temperature in Tin via Full Anharmonic Treatment (2026)
  Petr \v{S}est\'{a}k et al.
  3.51
• Extracting Atomic Environments for Machine Learning Interatomic Potentials (2026)
  Jared C. Stimac et al.
  3.51
• Materials Acceleration Platform for Electrochemistry: a Platform for Autonomous Electrochemistry (2026)
  Daniel Persaud et al.
  3.28
• Region-Resolved Interface Descriptors in III-nitride-nanocluster photocatalysts (2026)
  Shuaishuai Yuan et al.
  3.23
• Parquet theory for molecular systems: Formalism and static kernel parquet approximation (2025)
  Antoine Marie and Pierre-Fran\c{c}ois Loos
  3.04
• Generative Inversion for Property-Targeted Materials Design: Application to Shape Memory Alloys (2025)
  Cheng Li et al.
  2.99
• Active Learning Guided Computational Discovery of 2D Materials with Large Spin Hall Conductivity (2025)
  Abhijeet J. Kale et al.
  2.68
• CAST: Cross Attention based multimodal fusion of Structure and Text for materials property prediction (2025)
  Jaewan Lee et al.
  2.65
• Antisymmetry rules of response properties in certain chemical spaces (2025)
  Takafumi Shiraogawa et al.
  2.65
• Towards chemical accuracy for chemi- and physisorption with an efficient density functional (2024)
  Manish Kothakonda (1) et al.
  2.49
• Learning local equivariant representations for quantum operators (2024)
  Zhanghao Zhouyin and Zixi Gan and MingKang Liu and Shishir Kumar Pandey and Linfeng Zhang and Qiangqiang Gu
  2.32
• Universal scalings and switching entropy in yield-stress fluids (2026)
  Rajam Elancheliyan et al.
  2.00
• Dynamic Multi-Criteria Bottleneck Severity Index (DMBSI) for Semiconductor Wafer Manufacturing: A Genetically Optimised Framework for Reentrant Production Systems (2026)
  Mohammad Sharifur Rahman et al.
  2.00
• A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes (2026)
  Mingkang Liu et al.
  2.00
• Synergistic Role of Electron and Photon Dose in Stepwise Laser-Induced Complete Deoxygenation of Graphene Oxide Revealed by In-situ TEM (2026)
  Israt Ali et al.
  2.00
• An Investigation into the Effect of Mobile Ions on the Steady State Performance of Perovskite Solar Cells (2026)
  Matthew V. Cowley et al.
  2.00
• Tuning Colloidal Reactions (2023)
  Ryan Krueger et al.
  1.93
• Unified sparse framework for large-scale simulations using the material point method (2026)
  Yidong Zhao et al.
  1.89
• MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration (2026)
  Chenmu Zhang et al.
  1.83
• Unraveling Lithium Dynamics in Solid Electrolyte Interphase: From Graph Contrastive Learning to Transport Pathways (2026)
  Qiye Guan et al.
  1.78
• Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure (2026)
  Giacomo Sansone et al.
  1.78
• Geometric and Topological Deep Learning for Predicting Thermo-mechanical Performance in Cold Spray Deposition Process Modeling (2026)
  Akshansh Mishra
  1.78
• Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPS (2026)
  Ethan Holbrook et al.
  1.78
• olLOSC: Unified and efficient density functional approximation to correct delocalization error in molecules and periodic materials (2026)
  Yichen Fan and Jacob Z. Williams and Weitao Yang
  1.78
• Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2 (2026)
  Dylan A. Edelman et al.
  1.78
• Quantum Coherence Governs Macroscopic Polymorphism in Organic Semiconductors (2026)
  Hai Wang et al.
  1.78
• In situ Gas-Cell Electron Microscopy Reveals Pressure-Selected Restructuring Pathways in AuRu Ammonia Catalysts (2026)
  Amy S. McKeown-Green et al.
  1.72
• Physics Informed Generative AI Enabling Labour Free Segmentation For Microscopy Analysis (2026)
  Salma Zahran et al.
  1.72
• Establishing the Magnetoelastic Origin of Spin-Wave Routing through Focused Ion Beam Patterning (2026)
  Felix Naunheimer et al.
  1.72
• A Stochastic Cluster Expansion for Electronic Correlation in Large Systems (2026)
  Annabelle Canestraight et al.
  1.72
• Reactive Coarse Grained Force Field for Metal-Organic Frameworks applied to Modeling ZIF-8 Self-Assembly (2026)
  Sangita Mondal (1) et al.
  1.72
• Identification of Solid-Electrolyte Interphase Species by Joint Characterization of Li-ion Battery Chemistry by Mass Spectrometry and Electro-Chemical Reaction Networks (2026)
  Mona Abdelgaid et al.
  1.72