Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set
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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
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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)
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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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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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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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Study of Lewis acid accelerated palladium catalyzed CH activation
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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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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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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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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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