Saved in:
| Main Authors: | Klumpers, Bart, Hensen, Emiel, Filot, Ivo |
|---|---|
| Format: | Recurso digital |
| Language: | |
| Published: |
Zenodo
2026
|
| Online Access: | https://doi.org/10.5281/zenodo.18944140 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
by: Christiansen, Magnus A. H., et al.
Published: (2025)
by: Christiansen, Magnus A. H., et al.
Published: (2025)
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
by: Magnus A. H. Christiansen, et al.
Published: (2025)
by: Magnus A. H. Christiansen, et al.
Published: (2025)
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$
by: Pols, Mike, et al.
Published: (2022)
by: Pols, Mike, et al.
Published: (2022)
Introduction to microkinetic modeling
by: Filot, I.A.W.
Published: (2022)
by: Filot, I.A.W.
Published: (2022)
Using CO Adsorption on Cu Surfaces to Benchmark DFT Parameters for Catalytic Modeling
by: M. Oluş Özbek
Published: (2026)
by: M. Oluş Özbek
Published: (2026)
Computational Evaluation of Molecular Binding on Metal Surfaces in Temperature Programmed Desorption: Accuracy of DFT Functionals and Neural Network Potentials
by: Tatsuya Joutsuka, et al.
Published: (2025)
by: Tatsuya Joutsuka, et al.
Published: (2025)
Structural Properties of Pt‐Doped Co(111) and the Effect of CO Adsorption on Alloy Surfaces: A DFT Study
by: Jian‐Hui Zhang, et al.
Published: (2025)
by: Jian‐Hui Zhang, et al.
Published: (2025)
Correlating Vibrational Spectra to C 1 Surface Species on Nickel‐Based Hydrogenation Catalysts Using Density Functional Theory
by: Ellen B. Sterk, et al.
Published: (2026)
by: Ellen B. Sterk, et al.
Published: (2026)
Front Cover: Correlating Vibrational Spectra to C 1 Surface Species on Nickel‐Based Hydrogenation Catalysts Using Density Functional Theory (ChemistryEurope 5/2026)
by: Ellen B. Sterk, et al.
Published: (2026)
by: Ellen B. Sterk, et al.
Published: (2026)
Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies
by: Rayene Gara, et al.
Published: (2024)
by: Rayene Gara, et al.
Published: (2024)
P‐213: Multiscale Simulation and Optimization of OLED Devices with Quantum Chemistry and Kinetic Monte Carlo Simulations
by: Theodorus P.M. Goumans, et al.
Published: (2025)
by: Theodorus P.M. Goumans, et al.
Published: (2025)
Role of Back‐Donation Deciphering CO 2 Adsorption Modes on 3 d ‐Transition Metals
by: Saptarshi Ghosh Dastider, et al.
Published: (2025)
by: Saptarshi Ghosh Dastider, et al.
Published: (2025)
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
by: Khrabrov, Kuzma, et al.
Published: (2024)
by: Khrabrov, Kuzma, et al.
Published: (2024)
Arsenic Adsorption in Subunits of Metal‐Organic Frameworks—A DFT Approach to Assist Water Treatment
by: Aline de Oliveira, et al.
Published: (2024)
by: Aline de Oliveira, et al.
Published: (2024)
Selenium Adsorption on the (111), (100), (110) and (211) Surfaces of Face‐Centered‐Cubic Metals: Density Functional Calculations of the Potential Energy Surfaces
by: Rolando L. Albarracín Rivera, et al.
Published: (2024)
by: Rolando L. Albarracín Rivera, et al.
Published: (2024)
Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
by: Jorissen, Bert, et al.
Published: (2023)
by: Jorissen, Bert, et al.
Published: (2023)
Potential Specific Adsorption of Electrolyte Components Induced by Point Defected Graphene in EDLCs: A DFT Research
by: Manwei He, et al.
Published: (2024)
by: Manwei He, et al.
Published: (2024)
Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions
by: Daniela Olea-Román
Published: (2013)
by: Daniela Olea-Román
Published: (2013)
Chirality‐Induced Magnetic Polarization by Charge Localization in a Chiral Supramolecular Crystal
by: Michael Verhage, et al.
Published: (2024)
by: Michael Verhage, et al.
Published: (2024)
Deep Operator Networks for Surrogate Modeling of Cyclic Adsorption Processes with Varying Initial Conditions
by: Ceccanti, Beatrice, et al.
Published: (2026)
by: Ceccanti, Beatrice, et al.
Published: (2026)
Deep Gaussian Markov Random Fields for Graph-Structured Dynamical Systems
by: Lippert, Fiona, et al.
Published: (2023)
by: Lippert, Fiona, et al.
Published: (2023)
Physics-informed inference of aerial animal movements from weather radar data
by: Lippert, Fiona, et al.
Published: (2022)
by: Lippert, Fiona, et al.
Published: (2022)
Towards detailed and interpretable hybrid modeling of continental-scale bird migration
by: Lippert, Fiona, et al.
Published: (2024)
by: Lippert, Fiona, et al.
Published: (2024)
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)
To Examine the Adsorption Behavior and Dissociation of Hydrogen Selenide (H 2 Se) Gas on Pristine and Transition‐Metal (Fe, Mn)‐Doped Boron Nitride Nanosheets: A DFT Study
by: Abu Talha, et al.
Published: (2024)
by: Abu Talha, et al.
Published: (2024)
Al‐doped Mixed Transition Metal Ferrites Synthesis and Application in Adsorption of Dyes
by: Mehnaz Ayoub, et al.
Published: (2024)
by: Mehnaz Ayoub, et al.
Published: (2024)
Exploring the Adsorption and Reactions of Methyl Radicals on M(111) Surfaces (M=Cu, Ag, Au): A DFT Study
by: Pankaj Kumar, et al.
Published: (2025)
by: Pankaj Kumar, et al.
Published: (2025)
Atomic Adsorption Energies Prediction on Bimetallic Transition Metal Surfaces Using an Interpretable Machine Learning‐Accelerated Density Functional Theory Approach
by: Jan Goran T. Tomacruz, et al.
Published: (2025)
by: Jan Goran T. Tomacruz, et al.
Published: (2025)
Chemical Reaction Networks Learn Better than Spiking Neural Networks
by: Jaffard, Sophie, et al.
Published: (2026)
by: Jaffard, Sophie, et al.
Published: (2026)
CO 2 Adsorption on Mesoporous Silica Using Response Surface Methodology (RSM)
by: Hedi Jedli, et al.
Published: (2025)
by: Hedi Jedli, et al.
Published: (2025)
N‐Heterocyclic Olefins on a Metallic Surface – Adsorption, Orientation, and Electronic Influence
by: Felix Landwehr, et al.
Published: (2024)
by: Felix Landwehr, et al.
Published: (2024)
Adsorption Features of Toxic Pnictogen Hydrides over Pristine and C/Be‐Doped Borophene Nanosheets as Potential Sensors: A DFT Investigation
by: Mahmoud A. A. Ibrahim, et al.
Published: (2025)
by: Mahmoud A. A. Ibrahim, et al.
Published: (2025)
Adsorption Structures, Vibrational Raman Spectra and Chemical Binding Properties of Thioglycolic Acid on Cu(111) Surfaces: A DFT Study
by: Lai‐Ke Chen, et al.
Published: (2024)
by: Lai‐Ke Chen, et al.
Published: (2024)
Metal-to-superconductor Transition Induced by Lithium Adsorption on Monolayer 1$T$-Nb$_2$C
by: Xiong, Lingxiao, et al.
Published: (2025)
by: Xiong, Lingxiao, et al.
Published: (2025)
Transition‐ and Lanthanide‐Metal‐Based Coordination Polymers Offer Efficient Methylene Blue Adsorption
by: Cresten Moodley, et al.
Published: (2025)
by: Cresten Moodley, et al.
Published: (2025)
Spin Neural Network Potential for Magnetic Phase Transitions in Uranium Dioxide
by: Kobayashi, Keita, et al.
Published: (2026)
by: Kobayashi, Keita, et al.
Published: (2026)
Mathematics of Neural Networks (Lecture Notes Graduate Course)
by: Smets, Bart M. N.
Published: (2024)
by: Smets, Bart M. N.
Published: (2024)
Physics-Trained Neural Network as Inverse Problem Solver for Potential Fields: An Example of Downward Continuation between Arbitrary Surfaces
by: Sun, Jing, et al.
Published: (2025)
by: Sun, Jing, et al.
Published: (2025)
SymDQN: Symbolic Knowledge and Reasoning in Neural Network-based Reinforcement Learning
by: Amador, Ivo, et al.
Published: (2025)
by: Amador, Ivo, et al.
Published: (2025)
Temporal Regularization Training: Unleashing the Potential of Spiking Neural Networks
by: Zhang, Boxuan, et al.
Published: (2025)
by: Zhang, Boxuan, et al.
Published: (2025)
Similar Items
-
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
by: Christiansen, Magnus A. H., et al.
Published: (2025) -
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
by: Magnus A. H. Christiansen, et al.
Published: (2025) -
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$
by: Pols, Mike, et al.
Published: (2022) -
Introduction to microkinetic modeling
by: Filot, I.A.W.
Published: (2022) -
Using CO Adsorption on Cu Surfaces to Benchmark DFT Parameters for Catalytic Modeling
by: M. Oluş Özbek
Published: (2026)