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Related Experiment Video

Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems.

Juan Angel de Gracia Triviño¹, Iulia Emilia Brumboiu², David Carrasco-Busturia³

¹PDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.

The Journal of Physical Chemistry. A

|August 4, 2025

Summary

This summary is machine-generated.

VeloxChem is a Python program for computational chemistry workflows, enabling complex system development from quantum mechanics to hybrid methods. It facilitates automated tasks like force field construction and reaction pathway analysis.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Area of Science:

Computational Chemistry
Software Engineering
Quantum Chemistry

Background:

Modern computational chemistry requires versatile software for diverse applications.
Bridging first-principles quantum mechanics with classical methods is a significant challenge.

Purpose of the Study:

To present VeloxChem, a Python-based program for developing automated computational chemistry workflows.
To showcase its capabilities in handling complex systems and hybrid quantum-classical approaches.

Main Methods:

Utilizing object-oriented and parallel programming practices in Python.
Implementing methods for metal-organic frameworks, force field construction, and conformer searches.
Applying the empirical valence bond method for reaction pathway free energy profiles.

Main Results:

VeloxChem supports a range of methods from quantum chemistry to semi-empiricism.
Demonstrated capabilities in system solvation and free energy calculations.
Interactive plotting and 3D visualization are integrated via Jupyter notebooks.

Conclusions:

VeloxChem provides a flexible platform for advanced computational chemistry tasks.
Its design facilitates the development of semi-automatized workflows.
The software enhances user interaction through integrated visualization tools.