Carlos Raúl Lien-Medrano

11PUBLICATIONS
53CO-AUTHORS
Compound semiconductorsComputational chemistryTheoretical quantum chemistryNanoelectronicsStructural properties of condensed matter
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Publications (11)

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

|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

|Oct 15, 2024
Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations.

Dalma M Márquez, Carlos R Lien-Medrano, Germán J Soldano

|Apr 18, 2024
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method.

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

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Frequent Collaborators

5 joint publications

Cristián G Sánchez

4 joint publications

Bálint Aradi

4 joint publications

Tammo van der Heide

3 joint publications

Franco P Bonafé