Atomic Simulation Environment (ase) - Catalysis

Relevant Publications

GPAW: An open Python package for electronic structure calculations.

Issue Release: 2024

Strong interaction between promoter and metal in Pd-Ba/TiO catalysts for formaldehyde oxidation.

Issue Release: 2024

New global minimum conformers for the Pt and Pt clusters: low symmetric species featuring different active sites.

Issue Release: 2024

The performance of ANI-ML potentials for ligand-n(H O) interaction energies and estimation of hydration free energies from end-point MD simulations.

Issue Release: 2022

Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters.

Issue Release: 2022

Accurate Binding Free Energy Method from End-State MD Simulations.

Issue Release: 2022

Davis Computational Spectroscopy Workflow-From Structure to Spectra.

Issue Release: 2021

Machine-learning accelerated geometry optimization in molecular simulation.

Issue Release: 2021

ReaxFF-MPNN machine learning potential: a combination of reactive force field and message passing neural networks.

Issue Release: 2021

R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry.

Issue Release: 2019

CLEASE: a versatile and user-friendly implementation of cluster expansion method.

Issue Release: 2019

The atomic simulation environment-a Python library for working with atoms.

Issue Release: 2017

Theory and Applications of Generalized Pipek-Mezey Wannier Functions.

Issue Release: 2017

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.

Issue Release: 2015

QMX: a versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface.

Issue Release: 2013

Can Polarity Influence Selectivity in Catalytic Reactions?

What are the Challenges in Compliance Checks?

How Can One Ensure Experimental Reproducibility?

Why is Library Diversity Important?

What Role do Solvents Play in Heterogeneous Catalysis?

Why Use Parallel Algorithms in Catalysis?

What are the Challenges in Data Exchange?

Why Sign Up for Catalysis Courses or Programs?

Why is Catalysis Important for Biodegradable Polymers?

What is the Importance of Transcriptomics in Catalysis?

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