| Extension of the D3 and D4 London dispersion corrections to the full actinides series L Wittmann, I Gordiy, M Friede, B Helmich-Paris, S Grimme, A Hansen, ... Physical Chemistry Chemical Physics 26 (32), 21379-21394, 2024 | 6 | 2024 |
| A 21st Century View of Allowed and Forbidden Electrocyclic Reactions Q Zhou, G Kukier, I Gordiy, R Hoffmann, JI Seeman, KN Houk The Journal of Organic Chemistry 89 (2), 1018-1034, 2023 | 6 | 2023 |
| Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─ The LnQM Data Set C Hölzer, I Gordiy, S Grimme, M Bursch Journal of Chemical Information and Modeling 64 (3), 825-836, 2024 | 4 | 2024 |
| Harmonic Scale Factors of Fundamental Transitions for Dispersion‐corrected Quantum Chemical Methods DS Tikhonov, I Gordiy, DA Iakovlev, AA Gorislav, MA Kalinin, ... ChemPhysChem 25 (23), e202400547, 2024 | 2 | 2024 |
| Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution F Pultar, M Thuerlemann, I Gordiy, E Doloszeski, S Riniker arXiv preprint arXiv:2411.19728, 2024 | 1 | 2024 |
| From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited OB Beletsan, I Gordiy, SS Lunkov, MA Kalinin, LE Alkhimova, EA Nosach, ... Physical Chemistry Chemical Physics 26 (18), 13850-13861, 2024 | 1 | 2024 |
| Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions I Gordiy, L Steinbach, I Frank Energies 14 (20), 6510, 2021 | 1 | 2021 |
| Asymmetric total synthesis of glauconic and glaucanic acid J Paciorek, C Steinborn, I Gordiy, I Plangger, D Schmutzler, DM Barber, ... Chemical Science, 2025 | | 2025 |
| QM Reference Energies, Gradients, Molecular Multipoles with Electrostatic Embedding: Dataset of QM reference properties for alanine dipeptide, nickel phosphine complexes, and … S Riniker, F Pultar, M Thürlemann, I Gordiy ETH Zurich, 2024 | | 2024 |
| Molecular interactions of photosystem I and ZIF-8 in bio-nanohybrid materials S Reiter, I Gordiy, KL Kollmannsberger, F Liu, E Thyrhaug, D Leister, ... Physical Chemistry Chemical Physics 26 (35), 23228-23239, 2024 | | 2024 |
| One perverted rearrangement: a detailed quantum-chemical study of Thiemann-type SO2-mediated conversion of nitrile oxide into isocyanate OB Beletsan, I Gordiy, SS Lunkov, MA Kalinin, LE Alkhimova, EA Nosach, ... | | 2023 |
| Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions. Energies 2021, 14, 6510 I Gordiy, L Steinbach, I Frank s Note: MDPI stays neutral with regard to jurisdictional claims in published …, 2021 | | 2021 |
