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2019
Mark Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
Zobel, J. Patrick ^LU and González, Leticia (2019) In ChemPhotoChem 3(9). p.833-845
- Contribution to journal › Article
Mark Pyridine-cyanoanthracene bonded exciplex
Bolaño, Iria ^LU ; Naderi, Fereshteh and Veryazov, Valera ^LU (2019) International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019 In AIP Conference Proceedings 2186.
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
Mark Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
Kjellgren, Erik Rosendahl ; Hedegård, Erik Donovan ^LU and Jensen, Hans Jørgen Aagaard (2019) In Journal of Chemical Physics 151(12).
- Contribution to journal › Article
Mark Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
Kjær, Kasper Skov ^LU ; Kaul, Nidhi ; Prakash, Om ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Honarfar, Alireza ; Gordivska, Olga ^LU ; Fredin, Lisa A. ^LU ; Bergquist, Karl-Erik ^LU and Häggström, Lennart , et al. (2019) In Science 363(6424). p.249-253
- Contribution to journal › Article
2018
Mark Assessing the stability of free-energy perturbation calculations by performing variations in the method
Manzoni, Francesco ^LU and Ryde, Ulf ^LU (2018) In Journal of Computer-Aided Molecular Design 32(4). p.529-536
- Contribution to journal › Article
Mark Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
Cragnell, Carolina ^LU ; Rieloff, Ellen ^LU and Skepö, Marie ^LU (2018) In Journal of Molecular Biology 430(16). p.2478-2492
- Contribution to journal › Article
Mark QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
Olsson, Martin ^LU (2018)
- Thesis › Doctoral thesis (compilation)
Mark A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
Lu, Hongduo ^LU ; Nordholm, Sture ; Woodward, Clifford E. and Forsman, Jan ^LU (2018) In Journal of Chemical Physics 148(19).
- Contribution to journal › Article
Mark Protein-water interactions studied by molecular dynamics simulations
Persson, Filip ^LU (2018)
- Thesis › Doctoral thesis (compilation)
Mark Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
Dong, Geng ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2018) In Journal of Biological Inorganic Chemistry 23(2). p.221-229
- Contribution to journal › Article

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