Van-Quan Vuong

15PUBLICATIONS
66CO-AUTHORS
Theoretical quantum chemistrySemi- and unsupervised learningComputational chemistryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterNanomaterials
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Publications (15)

|Dec 22, 2025
Non-covalent Interactions at the QM-MM Interface in the Semiempirical and Density Functional Limit.

Julian Böser, Qiang Cui, Marcus Elstner

|Jun 30, 2025
PAL - parallel active learning for machine-learned potentials.

Chen Zhou, Marlen Neubert, Yuri Koide

|Jun 06, 2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

B Hourahine, M Berdakin, J A Bich

|May 08, 2025
Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems.

Wenbo Sun, Tammo van der Heide, Van-Quan Vuong

|Feb 13, 2025
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs.

Tyler Walker, Van-Quan Vuong, Stephan Irle

|Oct 27, 2023
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.

Van-Quan Vuong, Bálint Aradi, Anders M N Niklasson

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Frequent Collaborators

10 joint publications

Stephan Irle

5 joint publications

Bálint Aradi

4 joint publications

Qiang Cui

3 joint publications

Tomáš Kubař