Bálint Aradi

18PUBLICATIONS
150CO-AUTHORS
Compound semiconductorsTheoretical quantum chemistryComputational chemistryFormal methods for softwareStatistical mechanics, physical combinatorics and mathematical aspects of condensed matter
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Publications (18)

|Jul 13, 2026
Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures.

|May 01, 2026
DSKO: Dancing through DFTB Parametrization.

|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

|Nov 20, 2024
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors.

Gonzalo Díaz Mirón, Carlos R Lien-Medrano, Debarshi Banerjee

|Jun 10, 2024
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials.

Yujun Tao, Timothy J Giese, Şölen Ekesan

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Frequent Collaborators

6 joint publications

Tammo van der Heide

5 joint publications

Benjamin Hourahine

5 joint publications

Van-Quan Vuong

5 joint publications

Stephan Irle