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Carlos R Medrano

10PUBLICATIONS

43CO-AUTHORS

Computational chemistryTheoretical quantum chemistryNanoelectronicsStructural properties of condensed matterMolecular and organic electronics

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Publications (10)

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|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

|Nov 16, 2023

Benchmark Data Set of Crystalline Organic Semiconductors.

Andriy Zhugayevych, Wenbo Sun, Tammo van der Heide

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Frequent Collaborators

5 joint publications

Cristián G Sánchez

3 joint publications

Franco P Bonafé

3 joint publications

Gonzalo Díaz Mirón

3 joint publications

Bálint Aradi

3 joint publications

Tammo van der Heide

2 joint publications

Ben Hourahine

2 joint publications

Van-Quan Vuong

2 joint publications

Wenbo Sun

2 joint publications

Carlos-Andres Palma

2 joint publications

Thomas A Niehaus

Frequent Collaborators

5 joint publications

Cristián G Sánchez

3 joint publications

Franco P Bonafé

3 joint publications

Gonzalo Díaz Mirón

3 joint publications

Bálint Aradi

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