Saved in:
| Main Authors: | Cibinel, Luca, Linjordet, Trond, Pensar, Johan, Balcells, David, De Bin, Riccardo, Ell, Basil |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2602.07091 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Graph Pattern-based Association Rules Evaluated Under No-repeated-anything Semantics in the Graph Transactional Setting
by: Ell, Basil
Published: (2025)
by: Ell, Basil
Published: (2025)
Path-Based Gradient Boosting for Graph-Level Prediction
by: Meggio, Claudio, et al.
Published: (2026)
by: Meggio, Claudio, et al.
Published: (2026)
Manifold Diffusion for Structure Generation of Transition Metal Complexes
by: Schaufelberger, Luca, et al.
Published: (2026)
by: Schaufelberger, Luca, et al.
Published: (2026)
Advances in Electrocatalyzed Water Oxidation by Molecular Complexes of First Row Transition Metals
by: Chiara Lenzi, et al.
Published: (2025)
by: Chiara Lenzi, et al.
Published: (2025)
Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
by: Amblard, David, et al.
Published: (2023)
by: Amblard, David, et al.
Published: (2023)
Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
by: Sodomaco, Sveva, et al.
Published: (2025)
by: Sodomaco, Sveva, et al.
Published: (2025)
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
by: Bondanza, Mattia, et al.
Published: (2024)
by: Bondanza, Mattia, et al.
Published: (2024)
Does chemistry need more physics ?
by: Saue, Trond
Published: (2025)
by: Saue, Trond
Published: (2025)
Polarizable Embedding QM/MM for Periodic Systems
by: Bessner, Julian, et al.
Published: (2026)
by: Bessner, Julian, et al.
Published: (2026)
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
by: Chen, Xin, et al.
Published: (2024)
by: Chen, Xin, et al.
Published: (2024)
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
by: Vuong, Hung T., et al.
Published: (2025)
by: Vuong, Hung T., et al.
Published: (2025)
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
by: Garrison, Aaron G., et al.
Published: (2026)
by: Garrison, Aaron G., et al.
Published: (2026)
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
by: Levy, Andrea, et al.
Published: (2025)
by: Levy, Andrea, et al.
Published: (2025)
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
by: Kirsch, Till, et al.
Published: (2021)
by: Kirsch, Till, et al.
Published: (2021)
Analysis of Atom-level pretraining with Quantum Mechanics (QM) data for Graph Neural Networks Molecular property models
by: Arjona-Medina, Jose, et al.
Published: (2024)
by: Arjona-Medina, Jose, et al.
Published: (2024)
Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
by: Sepali, Chiara, et al.
Published: (2025)
by: Sepali, Chiara, et al.
Published: (2025)
An Ecosystem for Personal Knowledge Graphs: A Survey and Research Roadmap
by: Skjæveland, Martin G., et al.
Published: (2023)
by: Skjæveland, Martin G., et al.
Published: (2023)
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
by: Fay, Thomas P., et al.
Published: (2024)
by: Fay, Thomas P., et al.
Published: (2024)
Inverse Design of Inorganic Compounds with Generative AI
by: Kneiding, Hannes, et al.
Published: (2026)
by: Kneiding, Hannes, et al.
Published: (2026)
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
by: Williams, Nicholas J., et al.
Published: (2024)
by: Williams, Nicholas J., et al.
Published: (2024)
Decoding the Catalytic Potential of Dinuclear 1st‐Row Transition Metal Complexes for Proton Reduction and Water Oxidation
by: Manaswini Raj, et al.
Published: (2024)
by: Manaswini Raj, et al.
Published: (2024)
Group 13 Metals as L-Type Ligands for Transition Metals
by: Videa, Hellen, et al.
Published: (2025)
by: Videa, Hellen, et al.
Published: (2025)
Transcorrelated Theory for Transition Metal Atoms
by: Simula, Kristoffer, et al.
Published: (2025)
by: Simula, Kristoffer, et al.
Published: (2025)
Transition Metal‐Catalyzed Transformations of Chalcones
by: Clementina M. M. Santos, et al.
Published: (2024)
by: Clementina M. M. Santos, et al.
Published: (2024)
Transition Metal‐Catalyzed Aminocarbonylation Reactions
by: Fatemeh Doraghi, et al.
Published: (2025)
by: Fatemeh Doraghi, et al.
Published: (2025)
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
by: Yu, Haiyang, et al.
Published: (2023)
by: Yu, Haiyang, et al.
Published: (2023)
Transition Metal‐Catalyzed Direct Functionalization of Carbazoles
by: Vikash Kumar, et al.
Published: (2025)
by: Vikash Kumar, et al.
Published: (2025)
The nuclear electric quadrupole moment of $^{87}$Sr from highly accurate molecular relativistic calculations
by: Fabbro, Gabriele, et al.
Published: (2026)
by: Fabbro, Gabriele, et al.
Published: (2026)
Generating coupled cluster code for modern distributed memory tensor software
by: Brandejs, Jan, et al.
Published: (2024)
by: Brandejs, Jan, et al.
Published: (2024)
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory
by: Fabbro, Gabriele, et al.
Published: (2025)
by: Fabbro, Gabriele, et al.
Published: (2025)
Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes
by: Meyer, Ralf, et al.
Published: (2024)
by: Meyer, Ralf, et al.
Published: (2024)
Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
by: Labat, Maxime, et al.
Published: (2025)
by: Labat, Maxime, et al.
Published: (2025)
Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
by: Li, Chenghan, et al.
Published: (2024)
by: Li, Chenghan, et al.
Published: (2024)
Representative Random Sampling of Chemical Space
by: Monterrubio-Chanca, Diego J., et al.
Published: (2025)
by: Monterrubio-Chanca, Diego J., et al.
Published: (2025)
Dataset Distillation for Machine Learning Force Field in Phase Transition Regime
by: Chen, Ruiyang, et al.
Published: (2026)
by: Chen, Ruiyang, et al.
Published: (2026)
Multidimensional Engineering Strategies for Transition Metal Selenide Electrocatalysts in Water Electrolysis with Performance Optimization Mechanisms and Future Perspectives
by: Huiya Zhou, et al.
Published: (2025)
by: Huiya Zhou, et al.
Published: (2025)
Numerical Literals in Link Prediction: A Critical Examination of Models and Datasets
by: Blum, Moritz, et al.
Published: (2024)
by: Blum, Moritz, et al.
Published: (2024)
Recent Progress and Developments in Transition Metal Dichalcogenides: Synthesis, Properties, and Applications
by: Shilpa Thakur, et al.
Published: (2025)
by: Shilpa Thakur, et al.
Published: (2025)
Recent Representative Progress of Surface Coating Technology
by: Haoran Sun, et al.
Published: (2025)
by: Haoran Sun, et al.
Published: (2025)
Synthesis of Allylic Sulfones via Generation of Metal Π‐Allyl Complexes in Metal‐Catalyzed Sulfonylation
by: Cai Zhang
Published: (2025)
by: Cai Zhang
Published: (2025)
Similar Items
-
Graph Pattern-based Association Rules Evaluated Under No-repeated-anything Semantics in the Graph Transactional Setting
by: Ell, Basil
Published: (2025) -
Path-Based Gradient Boosting for Graph-Level Prediction
by: Meggio, Claudio, et al.
Published: (2026) -
Manifold Diffusion for Structure Generation of Transition Metal Complexes
by: Schaufelberger, Luca, et al.
Published: (2026) -
Advances in Electrocatalyzed Water Oxidation by Molecular Complexes of First Row Transition Metals
by: Chiara Lenzi, et al.
Published: (2025) -
Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
by: Amblard, David, et al.
Published: (2023)