Computational Chemistry

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2023
Mark (2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
van de Beek, Abraham ; Drenckhahn, Detlev ; DeVriese, Hendrik ; Gregor, Thomas ; van den Ham, Erik ; Haveman, Rense ; Hohla, Michael ; Kiraly, Gergely ; Kosiński, Piotr and Matzke-Hajek, Günter , et al. (2023) In Taxon 72(3). p.672-673
- Contribution to journal › Debate/Note/Editorial
Mark Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
Scott, Mikael ^LU and Delcey, Mickael G ^LU (2023) In Journal of Chemical Theory and Computation 19(17). p.5924-5937
- Contribution to journal › Article
Mark Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
Trulsson, Martin ^LU (2023) In Langmuir 39(22). p.7642-7647
- Contribution to journal › Article
Mark Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Rodrigues, Gabriel L.S. ^LU ; Scott, Mikael ^LU and Delcey, Mickael G. ^LU (2023) In Journal of Physical Chemistry A 127(44). p.9381-9388
- Contribution to journal › Article
Mark Salt Effects on Caffeine across Concentration Regimes
Hervø-Hansen, Stefan ^LU ; Polák, Jakub ^LU ; Tomandlová, Markéta ; Dzubiella, Joachim ; Heyda, Jan and Lund, Mikael ^LU (2023) In Journal of Physical Chemistry B 127(48). p.10253-10265
- Contribution to journal › Article
Mark Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
Lindh, Linnea ^LU ; Pascher, Torbjörn ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU ; Chábera, Pavel ^LU ; Persson, Petter ^LU and Yartsev, Arkady ^LU (2023) In Journal of Physical Chemistry A 127(48). p.10210-10222
- Contribution to journal › Article
Mark A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
Yousefian, Zakiyeh ^LU (2023)
- Thesis › Licentiate thesis
Mark Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Zhai, Huanchen ; Lee, Seunghoon ; Cui, Zhi Hao ; Cao, Lili ^LU ; Ryde, Ulf ^LU and Chan, Garnet Kin Lic (2023) In Journal of Physical Chemistry A 127(47). p.9974-9984
- Contribution to journal › Article
2022
Mark Combining crystallography with quantum mechanics
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2022) In Current Opinion in Structural Biology 72. p.18-26
- Contribution to journal › Scientific review
Mark Computational protein crystallography : How to get the most out of your data
Bergmann, Justin ^LU (2022)
- Thesis › Doctoral thesis (compilation)

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