Computational Chemistry

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2023
Mark Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
De Gracia Triviño, Juan Angel ; Delcey, Mickael G. ^LU and Wendin, Göran (2023) In Journal of Chemical Theory and Computation 19(10). p.2863-2872
- Contribution to journal › Article
Mark MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
Delcey, Mickaël G. ^LU (2023) In Wiley Interdisciplinary Reviews: Computational Molecular Science 13(6).
- Contribution to journal › Article
Mark A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
Lorentzon, Johan ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
Arumughan, Vishnu ; Özeren, Hüsamettin Deniz ; Hedenqvist, Mikael ; Skepö, Marie ^LU ; Nypelö, Tiina ; Hasani, Merima and Larsson, Anette ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(42). p.15014-15021
- Contribution to journal › Article
Mark Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2023) In Journal of Physical Chemistry B 127(20). p.4480-4495
- Contribution to journal › Article
Mark Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
Jones, Robert W. ; Auty, Alexander J. ; Wu, Guanzhi ; Persson, Petter ^LU ; Appleby, Martin V. ; Chekulaev, Dimitri ; Rice, Craig R. ; Weinstein, Julia A. ; Elliott, Paul I.P. and Scattergood, Paul A. (2023) In Journal of the American Chemical Society 145(22). p.12081-12092
- Contribution to journal › Article
Mark Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
Kulakova, Alina ; Augustijn, Dillen ; El Bialy, Inas ; Gentiluomo, Lorenzo ; Greco, Maria Laura ; Hervø-Hansen, Stefan ^LU ; Indrakumar, Sowmya ; Mahapatra, Sujata ; Martinez Morales, Marcello and Pohl, Christin ^LU , et al. (2023) In Molecular Pharmaceutics 20(6). p.2951-2965
- Contribution to journal › Article
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

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