Thierry Leininger

8PUBLICATIONS
12CO-AUTHORS
Theoretical quantum chemistryChemical thermodynamics and energeticsNumerical solution of differential and integral equationsCondensed matter modelling and density functional theoryCarbon capture engineering (excl. sequestration)
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Publications (8)

|Aug 17, 2026
Charge localization in diatomic ions investigated with a dipole driven approach. II. Interplay with the spin-orbit coupling and polarization models, test for (KrXe).

|Jul 22, 2025
Charge localization in diatomic ions investigated with a new dipole moment driven approach. Test for Ne2+ and (ArNe).

Martina Ćosićová, Thierry Leininger, René Kalus

|Jul 15, 2025
Tests of Artificial Neural Network-Based Diabatization Approaches on Simple 1D Models.

Martina Ćosićová, Thierry Leininger, René Kalus

|Nov 08, 2023
Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study.

Samuel Henrique Mattoso, Véronique Brumas, Stefano Evangelisti

|Sep 23, 2022
Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures.

Yusuf Bramastya Apriliyanto, Noelia Faginas-Lago, Stefano Evangelisti

|Nov 04, 2021
Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones.

Yusuf Bramastya Apriliyanto, Stefano Battaglia, Stefano Evangelisti

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Frequent Collaborators

3 joint publications

Martina Ćosićová

2 joint publications

Stefano Evangelisti

2 joint publications

Yusuf Bramastya Apriliyanto

2 joint publications

Noelia Faginas-Lago