Computational Chemistry

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2020
Mark Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film
Temperton, Robert H. ; Rosemann, Nils W. ^LU ; Guo, Meiyuan ; Johansson, Niclas ^LU ; Fredin, Lisa A. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Handrup, Karsten ^LU ; Uhlig, Jens ^LU and Schnadt, Joachim ^LU , et al. (2020) In Journal of Physical Chemistry A 124(8). p.1603-1609
- Contribution to journal › Article
Mark Unifying viscous and inertial regimes of discontinuous shear thickening suspensions
Dong, Junhao ^LU and Trulsson, Martin ^LU (2020) In Journal of Rheology 64(2). p.255-266
- Contribution to journal › Article
Mark Non-monotonic phase behaviour of a mixture containing non-adsorbing particles and polymerising rod-like molecules
Thiyam, Priyadarshini ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2020) In Journal of Colloid and Interface Science 568. p.25-35
- Contribution to journal › Article
Mark Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Larsson, Ernst D. ^LU ; Dong, Geng ^LU ; Veryazov, Valera ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2020) In Dalton Transactions 49(5). p.1501-1512
- Contribution to journal › Article
Mark The ANO-R Basis Set
Zobel, J. Patrick ^LU ; Widmark, Per Olof ^LU and Veryazov, Valera ^LU (2020) In Journal of Chemical Theory and Computation 16(1). p.278-294
- Contribution to journal › Article
Mark Accuracy and precision of statistical descriptors obtained from multidimensional diffusion signal inversion algorithms
Reymbaut, Alexis ^LU ; Mezzani, Paolo ; de Almeida Martins, João P. ^LU and Topgaard, Daniel ^LU (2020) In NMR in Biomedicine 33(12).
- Contribution to journal › Article
Mark Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
Sankari, Anna ^LU ; Stråhlman, Christian ^LU ; Sankari, Rami ^LU ; Partanen, Leena ; Laksman, Joakim ^LU ; Kettunen, J. Antti ; Galván, Ignacio Fdez ; Lindh, Roland ^LU ; Malmqvist, Per Åke ^LU and Sorensen, Stacey L. ^LU (2020) In Journal of Chemical Physics 152(7).
- Contribution to journal › Article
Mark Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies
Rieloff, Ellen ^LU and Skepö, Marie ^LU (2020) In Journal of Chemical Theory and Computation 16(3). p.1924-1935
- Contribution to journal › Article
Mark Integrating All-Atom and Coarse-Grained Simulations - Toward Understanding of IDPs at Surfaces
Hyltegren, Kristin ^LU ; Polimeni, Marco ^LU ; Skepö, Marie ^LU and Lund, Mikael ^LU (2020) In Journal of Chemical Theory and Computation 16(3). p.1843-1853
- Contribution to journal › Article
Mark Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
Kunnus, Kristjan ; Vacher, Morgane ; Harlang, Tobias C.B. ^LU ; Kjær, Kasper S. ^LU ; Haldrup, Kristoffer ; Biasin, Elisa ; van Driel, Tim B. ; Pápai, Mátyás ; Chabera, Pavel ^LU and Liu, Yizhu ^LU , et al. (2020) In Nature Communications 11.
- Contribution to journal › Article

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