Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set
Mészáros, Bence Balázs, Kubicskó, Károly, Németh, Dávid Dorián, Daru, János
Published in Journal of chemical theory and computation (10.09.2024)
Published in Journal of chemical theory and computation (10.09.2024)
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Efficient direct 2,2,2-trifluoroethylation of indoles via C-H functionalization
Tolnai, Gergely L., Szekely, Anna, Mako, Zita, Gati, Tamas, Daru, Janos, Bihari, Tamas, Stirling, Andras, Novak, Zoltan
Published in Chemical communications (Cambridge, England) (14.03.2015)
Published in Chemical communications (Cambridge, England) (14.03.2015)
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Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis
Bakó, Imre, Daru, János, Pothoczki, Szilvia, Pusztai, László, Hermansson, Kersti
Published in Journal of molecular liquids (01.11.2019)
Published in Journal of molecular liquids (01.11.2019)
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Total Synthesis and Structural Plasticity of Kratom Pseudoindoxyl Metabolites
Angyal, Péter, Hegedüs, Kristóf, Mészáros, Bence Balázs, Daru, János, Dudás, Ádám, Galambos, Anna Rita, Essmat, Nariman, Al‐Khrasani, Mahmoud, Varga, Szilárd, Soós, Tibor
Published in Angewandte Chemie International Edition (28.08.2023)
Published in Angewandte Chemie International Edition (28.08.2023)
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Divided Saddle Theory: A New Idea for Rate Constant Calculation
Daru, János, Stirling, András
Published in Journal of chemical theory and computation (11.03.2014)
Published in Journal of chemical theory and computation (11.03.2014)
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Mechanistic Study of Silver-Mediated Furan Formation by Oxidative Coupling
Daru, János, Benda, Zsuzsanna, Póti, Ádám, Novák, Zoltán, Stirling, András
Published in Chemistry : a European journal (17.11.2014)
Published in Chemistry : a European journal (17.11.2014)
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Study of Lewis acid accelerated palladium catalyzed C H activation
Tischler, Orsolya, Kovács, Szabolcs, Érsek, Gábor, Králl, Péter, Daru, János, Stirling, András, Novák, Zoltán
Published in Journal of molecular catalysis. A, Chemical (01.01.2017)
Published in Journal of molecular catalysis. A, Chemical (01.01.2017)
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Journal Article
Study of Lewis acid accelerated palladium catalyzed CH activation
Tischler, Orsolya, Kovács, Szabolcs, Érsek, Gábor, Králl, Péter, Daru, János, Stirling, András, Novák, Zoltán
Published in Journal of molecular catalysis. A, Chemical (01.01.2017)
Published in Journal of molecular catalysis. A, Chemical (01.01.2017)
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Journal Article
Total Synthesis and Structural Plasticity of Kratom Pseudoindoxyl Metabolites
Angyal, Péter, Hegedüs, Kristóf, Mészáros, Bence Balázs, Daru, János, Dudás, Ádám, Galambos, Anna Rita, Essmat, Nariman, Al‐Khrasani, Mahmoud, Varga, Szilárd, Soós, Tibor
Published in Angewandte Chemie (28.08.2023)
Published in Angewandte Chemie (28.08.2023)
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Journal Article
Efficient direct 2,2,2-trifluoroethylation of indoles via C-H functionalizationThis paper is dedicated to Prof. József Rábai on the occasion of his 65th birthday.Electronic supplementary information (ESI) available: Detailed experimental procedures, characterization of products and the details of DFT calculations. See DOI: 10.1039/c5cc00519a
Tolnai, Gergely L, Székely, Anna, Makó, Zita, Gáti, Tamás, Daru, János, Bihari, Tamás, Stirling, András, Novák, Zoltán
Year of Publication 26.02.2015
Year of Publication 26.02.2015
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Nuclear Quantum Effects in Liquid Water Are Negligible for Structure but Significant for Dynamics
Stolte, Nore, Daru, János, Forbert, Harald, Behler, Jörg, Marx, Dominik
Year of Publication 23.10.2024
Year of Publication 23.10.2024
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Journal Article
Random sampling versus active learning algorithms for machine learning potentials of quantum liquid water
Stolte, Nore, Daru, János, Forbert, Harald, Marx, Dominik, Behler, Jörg
Year of Publication 14.10.2024
Year of Publication 14.10.2024
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Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?
Gupta, Prashant Kumar, Schienbein, Philipp, Daru, Janos, Marx, Dominik
Published in The journal of physical chemistry letters (07.02.2019)
Published in The journal of physical chemistry letters (07.02.2019)
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