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Alexander Christian Paul
Alexander Christian Paul
Adresse e-mail validée de ntnu.no - Page d'accueil
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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
5912021
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
832020
New and efficient implementation of CC3
AC Paul, RH Myhre, H Koch
Journal of chemical theory and computation 17 (1), 117-126, 2020
362020
Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation
AL Dempwolff, AC Paul, AM Belogolova, AB Trofimov, A Dreuw
The Journal of Chemical Physics 152 (2), 2020
312020
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
312018
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
172021
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
152022
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
132021
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
92022
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
82022
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
52021
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
42022
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
42021
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
12023
Core-Ionization Spectrum of Liquid Water
S Dey, S Folkestad, A Paul, H Koch, A Krylov
12023
Transient 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
12021
Observation of electronic coherence created at conical intersections and its decoherence in aqueous solution
YP Chang, T Balciunas, Z Yin, M Sapunar, BNC Tenorio, AC Paul, ...
arXiv preprint arXiv:2402.10508, 2024
2024
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
SD Folkestad, AC Paul, R Paul, P Reinholdt, S Coriani, M Odelius, ...
arXiv preprint arXiv:2401.16946, 2024
2024
Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core-and Valence-Level Spectroscopy
SD Folkestad, AC Paul, A Ponzi, C Grazioli, M Coreno, M de Simone, ...
The Journal of Physical Chemistry A 127 (50), 10621-10631, 2023
2023
Enhanced understanding of X-ray absorption in liquid water using novel coupled cluster methodologies
S Dery Folkestad, AC Paul, R Paul, S Coriani, M Odelius, M Iannuzzi, ...
arXiv e-prints, arXiv: 2308.09495, 2023
2023
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