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2022
Mark Computational protein crystallography : How to get the most out of your data
Bergmann, Justin ^LU (2022)
- Thesis › Doctoral thesis (compilation)
Mark Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
Creutzberg, Joel ^LU and Hedegård, Erik D. ^LU (2022) In Journal of Chemical Theory and Computation 18(6). p.3671-3686
- Contribution to journal › Article
Mark Electronic polarization effects on membrane translocation of anti-cancer drugs
Najla Hosseini, Atiyeh ; Lund, Mikael ^LU and Ejtehadi, Mohammad Reza (2022) In Physical Chemistry Chemical Physics 24(20). p.12281-12292
- Contribution to journal › Article
Mark Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
Larsson, Ernst D. ^LU and Veryazov, Valera ^LU (2022) In Frontiers in Chemistry 10.
- Contribution to journal › Article
Mark A program system for self-consistent embedded potentials for ionic crystals
Larsson, Ernst D. ^LU ; Krośnicki, Marek and Veryazov, Valera ^LU (2022) In Chemical Physics 562.
- Contribution to journal › Article
Mark How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H₂-evolving Mo oxides/sulphides as case studies
Rovaletti, Anna ; Ryde, Ulf ^LU ; Moro, Giorgio ; Cosentino, Ugo and Greco, Claudio ^LU (2022) In Physical chemistry chemical physics : PCCP 24(48). p.29471-29479
- Contribution to journal › Article
Mark New relativistic quantum chemical methods for understanding light-induced therapeutics
Hedegård, Erik Donovan ^LU and Creutzberg, Joel ^LU (2022) In Dalton Transactions 51(42). p.16055-16064
- Contribution to journal › Scientific review
Mark Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
Ritacca, Alessandra G. ; Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU ; Sicilia, Emilia and Greco, Claudio ^LU (2022) In ACS Catalysis 12(12). p.7336-7343
- Contribution to journal › Article
Mark Electron transport via tyrosine-doped oligo-alanine peptide junctions : role of charges and hydrogen bonding
Guo, Cunlan ; Gavrilov, Yulian ^LU ; Gupta, Satyajit ; Bendikov, Tatyana ; Levy, Yaakov ; Vilan, Ayelet ; Pecht, Israel ; Sheves, Mordechai and Cahen, David (2022) In Physical Chemistry Chemical Physics 24(47). p.28878-28885
- Contribution to journal › Article
Mark Modeling difference x-ray scattering observations from an integral membrane protein within a detergent micelle
Sarabi, Daniel ^LU ; Ostojić, Lucija ; Bosman, Robert ; Vallejos, Adams ; Linse, Johanna-Barbara ; Wulff, Michael ; Levantino, Matteo and Neutze, Richard (2022) In Structural Dynamics 9(5).
- Contribution to journal › Article

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