Dávid P. Jelenfi

Eötvös Loránd University — Hungary

Engineering · Physical Sciences

4h-index70citations32works0.32yr avg
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Research Topics

Molecular Junctions and Nanostructures(18), Force Microscopy Techniques and Applications(9), Quantum and electron transport phenomena(8), Advanced Chemical Physics Studies(7), Origins and Evolution of Life(4)

Publications32 total

Improved molecular conductance predictions using wavefunction-in-DFT quantum embedding
The Journal of Chemical Physics·2026
Improved Molecular Conductance Predictions using Wavefunction-in-DFT Quantum Embedding
2026Open Access
Insights to orientation dependence of molecularconduction modeled by high-level quantumembedding
2026Open Access
Improved Molecular Conductance Predictions using Wavefunction-in-DFT Quantum Embedding
AIP Publishing·2026Open Access
Improved Molecular Conductance Predictions using Wavefunction-in-DFT Quantum Embedding
AIP Publishing·2026Open Access
Supplementary Material
AIP Publishing·2026Open Access
Supplementary Material
AIP Publishing·2026Open Access
Improved Molecular Conductance Predictions using Wavefunction-in-DFT Quantum Embedding
2025
Comparison of Theoretical Methods for Predicting Tunneling Rates: The Alanine + Hydrogen Atom Reactions at Low Temperatures
The Journal of Physical Chemistry A·2025
Comparison of Theoretical Methods for Predicting Tunneling Rates: the Alanine + Hydrogen Atom Reactions at Low Temperatures
2025
Comparison of Theoretical Methods for Predicting Tunneling Rates: the Alanine + Hydrogen Atom Reactions at Low Temperatures
2025Open Access
Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding
The Journal of Chemical Physics·2025· 3 cited
Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding
2024Open Access
Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding
2024Open Access
Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding
2024
Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects
Journal of Computational Chemistry·2024· 2 citedOpen Access
Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects
2023· 1 citedOpen Access
Unraveling the Influence of Molecular Vibrations on Electron Transport in Single-Molecule Junctions via Ab Initio Quantum Chemical Modeling
2023· 1 citedOpen Access
An ab initio quantum chemical approach for probing the impact of molecular vibrations on electron transport in single-molecule junctions
2023· 1 citedOpen Access
Polyaromatic hydrocarbons with an imperfect aromatic system as catalysts of interstellar H<sub>2</sub> formation
Molecular Physics·2022· 4 cited
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Frequent Co-authors

Attila Tajti(20), Péter G. Szalay(20), Gábor Vattay(5), Anita Schneiker(5), György Tarczay(5), Stuart Kauffman(4), Peter Szalay(4), Attila Tajti(4), David Mester(4), Ahmed Shaalan Alag(3), Dávid Mester(3), Gábor Magyarfalvi(2), Eszter Papp(1), Máté Tibor Veszeli(1), Attila Tajti(1), Peter Szalay(1), Attila Tajti(1), A. Tajti(1)