Publications
2023
Total Synthesis and Structural Plasticity of Kratom Pseudoindoxyl Metabolites
Angyal, P., Hegedüs, K., Mészáros, B., Daru, J., Dudás, Á., Galambos, A., Essmat, N., Al‐Khrasani, M., Varga, S., Soós, T. Angewandte Chemie International Edition. 2023, 62,
2022
Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark
Daru, J., Forbert, H., Behler, J., Marx, D. Physical Review Letters. 2022, 129, 226001
2021
Competition between Coulomb and van der Waals Interactions in
Thomas, J., Bertram, C., Daru, J., Patwari, J., Langguth, I., Zhou, P., Marx, D., Morgenstern, K., Bovensiepen, U. Physical Review Letters. 2021, 127, 266802
Revisiting the amine-catalysed cross-coupling
Novák, Z., Adamik, R., Csenki, J., Béke, F., Gavaldik, R., Varga, B., Nagy, B., May, Z., Daru, J., Gonda, Z., Tolnai, G. Nature Catalysis. 2021, 4, 991-993
2019
Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis
Bakó, I., Daru, J., Pothoczki, S., Pusztai, L., Hermansson, K. Journal of Molecular Liquids. 2019, 293, 111579
Mechanism of Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models
Daru, J., Bakó, I., Stirling, A., Pápai, I. ACS Catalysis. 2019, 9, 6049-6057
Restricting Solvation to Two Dimensions: Soft Landing of Microsolvated Ions on Inert Surfaces
Daru, J., Gupta, P., Marx, D. The Journal of Physical Chemistry Letters. 2019, 10, 831-835
Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?
Gupta, P., Schienbein, P., Daru, J., Marx, D. The Journal of Physical Chemistry Letters. 2019, 10, 393-398
2017
Study of Lewis acid accelerated palladium catalyzed C H activation
Tischler, O., Kovács, S., Érsek, G., Králl, P., Daru, J., Stirling, A., Novák, Z. Journal of Molecular Catalysis A: Chemical. 2017, 426, 444-450
2015
Efficient direct 2,2,2-trifluoroethylation of indoles via C–H functionalization
Tolnai, G., Székely, A., Makó, Z., Gáti, T., Daru, J., Bihari, T., Stirling, A., Novák, Z. Chemical Communications. 2015, 51, 4488-4491
2014
Mechanistic Study of Silver-Mediated Furan Formation by Oxidative Coupling
Daru, J., Benda, Z., Póti, Á., Novák, Z., Stirling, A. Chemistry - A European Journal. 2014, 20, 15395-15400
Divided Saddle Theory: A New Idea for Rate Constant Calculation
Daru, J., Stirling, A. Journal of Chemical Theory and Computation. 2014, 10, 1121-1127
2013
ChemInform Abstract: Mild Palladium-Catalyzed Oxidative Direct ortho-C-H Acylation of Anilides under Aqueous Conditions.
Szabo, F., Daru, J., Simko, D., Nagy, T., Stirling, A., Novak, Z. ChemInform. 2013, 44, no-no
Mild Palladium-Catalyzed Oxidative Directortho-CH Acylation of Anilides under Aqueous Conditions
Szabó, F., Daru, J., Simkó, D., Nagy, T., Stirling, A., Novák, Z. Advanced Synthesis & Catalysis. 2013, 355, 685-691
2011
Mechanism of the Pechmann Reaction: A Theoretical Study
Daru, J., Stirling, A. The Journal of Organic Chemistry. 2011, 76, 8749-8755