Extension of the D3 and D4 London dispersion corrections to the full actinides series
Wittmann, Lukas, Gordiy, Igor, Friede, Marvin, Helmich-Paris, Benjamin, Grimme, Stefan, Hansen, Andreas, Bursch, Markus
Published in Physical chemistry chemical physics : PCCP (14.08.2024)
Published in Physical chemistry chemical physics : PCCP (14.08.2024)
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Journal Article
Hybrid DFT Geometries and Properties for 17k Lanthanoid ComplexesThe LnQM Data Set
Hölzer, Christian, Gordiy, Igor, Grimme, Stefan, Bursch, Markus
Published in Journal of chemical information and modeling (12.02.2024)
Published in Journal of chemical information and modeling (12.02.2024)
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Journal Article
A 21st Century View of Allowed and Forbidden Electrocyclic Reactions
Zhou, Qingyang, Kukier, Garrett, Gordiy, Igor, Hoffmann, Roald, Seeman, Jeffrey I., Houk, K. N.
Published in Journal of organic chemistry (19.01.2024)
Published in Journal of organic chemistry (19.01.2024)
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Journal Article
Molecular interactions of photosystem I and ZIF-8 in bio-nanohybrid materials
Reiter, Sebastian, Gordiy, Igor, Kollmannsberger, Kathrin L, Liu, Feng, Thyrhaug, Erling, Leister, Dario, Warnan, Julien, Hauer, Jürgen, de Vivie-Riedle, Regina
Published in Physical chemistry chemical physics : PCCP (11.09.2024)
Published in Physical chemistry chemical physics : PCCP (11.09.2024)
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Harmonic Scale Factors of Fundamental Transitions for Dispersion-corrected Quantum Chemical Methods
Tikhonov, Denis S, Gordiy, Igor, Iakovlev, Danila A, Gorislav, Alisa A, Kalinin, Mikhail A, Nikolenko, Sergei A, Malaskeevich, Ksenia M, Yureva, Karina, Matsokin, Nikita A, Schnell, Melanie
Published in Chemphyschem (22.08.2024)
Published in Chemphyschem (22.08.2024)
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Journal Article
From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
Beletsan, Oleg B, Gordiy, Igor, Lunkov, Sergey S, Kalinin, Mikhail A, Alkhimova, Larisa E, Nosach, Egor A, Ilin, Egor A, Bespalov, Alexandr V, Dallakyan, Olgert L, Chamkin, Aleksandr A, Prolomov, Ilya V, Zaripov, Radion A, Pershin, Andrey A, Protsenko, Bogdan O, Rusalev, Yury V, Oganov, Ruslan A, Kovaleva, Diana K, Mironov, Vladimir A, Dotsenko, Victor V, Genaev, Alexandr M, Sharapa, Dmitry I, Tikhonov, Denis S
Published in Physical chemistry chemical physics : PCCP (08.05.2024)
Published in Physical chemistry chemical physics : PCCP (08.05.2024)
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