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- 2024
-
Mark
Nonparametric distributions of tensor-valued Lorentzian diffusion spectra for model-free data inversion in multidimensional diffusion MRI
- 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
- Contribution to journal › Article
-
Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
- Contribution to journal › Article
-
Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
- 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
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
- 2023
-
Mark
Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering
Schmitt, Julien LU ; Calabrese, Vincenzo ; Da Silva, Marcelo A. ; Hossain, Kazi M.Z. ; Li, Peixun ; Mahmoudi, Najet LU ; Dalgliesh, Robert M. ; Washington, Adam L. ; Scott, Janet L. and Edler, Karen J. LU
(2023)
In Journal of Chemical Physics
158(3).
- Contribution to journal › Article
-
Mark
First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5
- Contribution to journal › Article
-
Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
Vysotskiy, Victor P. LU ; Torbjörnsson, Magne LU ; Jiang, Hao LU
; Larsson, Dennis
LU
; Cao, Lili
LU
; Ryde, Ulf
LU
; Zhai, Huanchen
; Lee, Seunghoon
and Chan, Garnet Kin-Lic
(2023)
In The Journal of chemical physics
159(4).
- Contribution to journal › Article