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Explicit Electrons in Machine Learning Potentials

M. Cools-Ceuppens, J. Dambre, T. Verstraelen

ISBN/ISSN:

Invited talk

Brussels, Belgium

Sunday, 25 May, 2025 to Saturday, 28 June, 2025

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A1 publications (Web of Science)
A2 publications
B publications (books)
C1, C3 (talks & posters)
P1 publications (conference proceedings)

Covers

Transforming 2D Imine into 3D Thiazole Covalent Organic Frameworks by Conjugated Connectors: Fully Conjugated Photocatalysts

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Dissecting the conformational complexity and mechanism of a bacterial heme transporter

Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation

How Reproducible are Surface Areas Calculated from the BET Equation?

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations

Towards modeling spatiotemporal processes in metal–organic frameworks

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study

Metal-organic and covalent organic frameworks as single-site catalysts

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Advances in theory and their application within the field of zeolite chemistry

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Vanadium Metal-Organic Frameworks: Structures and Applications

Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations

Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical

Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34

Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone

The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment

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