| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 911 | 2021 |
| eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods SD Folkestad, EF Kjønstad, RH Myhre, JH Andersen, A Balbi, S Coriani, ... The Journal of Chemical Physics 152 (18), 2020 | 113 | 2020 |
| New and efficient implementation of CC3 AC Paul, RH Myhre, H Koch Journal of chemical theory and computation 17 (1), 117-126, 2020 | 52 | 2020 |
| Diphosphahexaarenes as highly fluorescent and stable materials P Hindenberg, M Busch, A Paul, M Bernhardt, P Gemessy, F Rominger, ... Angewandte Chemie 130 (46), 15377-15381, 2018 | 41 | 2018 |
| Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking AL Dempwolff, AC Paul, AM Belogolova, AB Trofimov, A Dreuw The Journal of Chemical Physics 152 (2), 2020 | 35 | 2020 |
| Transient resonant Auger–Meitner spectra of photoexcited thymine TJA Wolf, AC Paul, SD Folkestad, RH Myhre, JP Cryan, N Berrah, ... Faraday discussions 228, 555-570, 2021 | 24 | 2021 |
| Excited-state absorption of uracil in the gas phase: Mapping the main decay paths by different electronic structure methods DA Fedotov, AC Paul, P Posocco, F Santoro, M Garavelli, H Koch, ... Journal of Chemical Theory and Computation 17 (3), 1638-1652, 2021 | 21 | 2021 |
| Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory AS Skeidsvoll, T Moitra, A Balbi, AC Paul, S Coriani, H Koch Physical Review A 105 (2), 023103, 2022 | 19 | 2022 |
| Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study DA Fedotov, AC Paul, H Koch, F Santoro, S Coriani, R Improta Physical Chemistry Chemical Physics 24 (8), 4987-5000, 2022 | 11 | 2022 |
| Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum T Moitra, AC Paul, P Decleva, H Koch, S Coriani Physical Chemistry Chemical Physics 24 (14), 8329-8343, 2022 | 11 | 2022 |
| Predictions of pre-edge features in time-resolved near-edge X-ray absorption fine structure spectroscopy from hole–hole Tamm–Dancoff-Approximated density functional theory EG Hohenstein, JK Yu, C Bannwarth, NH List, AC Paul, SD Folkestad, ... Journal of Chemical Theory and Computation 17 (11), 7120-7133, 2021 | 10 | 2021 |
| Oscillator strengths in the framework of equation of motion multilevel CC3 AC Paul, SD Folkestad, RH Myhre, H Koch Journal of Chemical Theory and Computation 18 (9), 5246-5258, 2022 | 8 | 2022 |
| Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models A Hutcheson, AC Paul, RH Myhre, H Koch, IM Høyvik Journal of Computational Chemistry 42 (20), 1419-1429, 2021 | 5 | 2021 |
| Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory EF Kjønstad, OJ Fajen, AC Paul, S Angelico, D Mayer, M Gühr, TJA Wolf, ... Nature Communications 15 (1), 10128, 2024 | 2 | 2024 |
| Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory SD Folkestad, AC Paul, R Paul, S Coriani, M Odelius, M Iannuzzi, H Koch Nature Communications 15 (1), 3551, 2024 | 2 | 2024 |
| Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory EF Kjønstad, OJ Fajen, AC Paul, S Angelico, D Mayer, M Gühr, TJA Wolf, ... arXiv preprint arXiv:2403.01045, 2024 | 2 | 2024 |
| Core-ionization spectrum of liquid water S Dey, SD Folkestad, AC Paul, H Koch, AI Krylov Physical Chemistry Chemical Physics 26 (3), 1845-1859, 2024 | 2 | 2024 |
| Enhanced understanding of X-ray absorption in liquid water using novel coupled cluster methodologies SD Folkestad, AC Paul, R Paul, S Coriani, M Odelius, M Iannuzzi, H Koch arXiv preprint arXiv:2308.09495, 2023 | 2 | 2023 |
| Electronic dynamics created at conical intersections and its dephasing in aqueous solution YP Chang, T Balciunas, Z Yin, M Sapunar, BNC Tenorio, AC Paul, ... Nature Physics, 1-9, 2024 | 1 | 2024 |
| Tensor Train Optimization for Conformational Sampling of Organic Molecules C Zurek, RA Mallaev, AC Paul, N van Staalduinen, P Pracht, R Ellerbrock, ... Journal of Chemical Theory and Computation, 2024 | 1 | 2024 |
