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2025
Mark The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states
Palmer, Michael H. ; Kivimäki, Antti ^LU ; Hoffmann, Søren Vrønning ; Jones, Nykola C. ; Coreno, Marcello ; de Simone, Monica ; Grazioli, Cesare ; Aitken, R. Alan ; Patterson, Iain L.J. and Perrault, Loëlia (2025) In Journal of Chemical Physics 162(3).
- Contribution to journal › Article
Mark Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
Vysotskiy, Victor P. ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Physics 162(16).
- Contribution to journal › Article
2024
Mark Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
Losada, Iria Bolaño ^LU and Persson, Petter ^LU (2024) In Journal of Chemical Physics 160(7).
- Contribution to journal › Article
Mark Fisher information for smart sampling in time-domain spectroscopy
Bolzonello, Luca ; van Hulst, Niek F. and Jakobsson, Andreas ^LU (2024) In Journal of Chemical Physics 160(21).
- Contribution to journal › Article
Mark Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
Cai, Zekai ; Hu, Rong ; Xiao, Zijie ; Feng, Junyi ; Zou, Xianshao ^LU ; Wen, Guanzhao ; Dong, Geng and Zhang, Wei (2024) In Journal of Chemical Physics 160(7).
- Contribution to journal › Article
Mark Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU (2024) In Journal of Chemical Physics 160(8).
- Contribution to journal › Article
Mark Wave packet dynamics and control in excited states of molecular nitrogen
Fushitani, Mizuho ; Fujise, Hikaru ; Hishikawa, Akiyoshi ; You, Daehyun ; Saito, Shu ; Luo, Yu ; Ueda, Kiyoshi ; Ibrahim, Heide ; Légaré, Francois and Pratt, Stephen T , et al. (2024) In The Journal of chemical physics 160(10).
- Contribution to journal › Article
Mark Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
Hatch, Harold W. ; Bergonzo, Christina ; Blanco, Marco A. ; Yuan, Guangcui ; Grudinin, Sergei ; Lund, Mikael ^LU ; Curtis, Joseph E. ; Grishaev, Alexander V. ; Liu, Yun and Shen, Vincent K. (2024) In Journal of Chemical Physics 161(9).
- Contribution to journal › Article
Mark Nonparametric distributions of tensor-valued Lorentzian diffusion spectra for model-free data inversion in multidimensional diffusion MRI
Narvaez, Omar ; Yon, Maxime ^LU ; Jiang, Hong ^LU ; Bernin, Diana ^LU ; Forssell-Aronsson, Eva ; Sierra, Alejandra and Topgaard, Daniel ^LU (2024) In Journal of Chemical Physics 161(8).
- Contribution to journal › Article
2023
Mark Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
Finkelstein-Shapiro, Daniel ^LU ; Mante, Pierre Adrien ^LU ; Balci, Sinan ; Zigmantas, Donatas ^LU and Pullerits, Tõnu ^LU (2023) In Journal of Chemical Physics 158(10).
- Contribution to journal › Article

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