Computational Chemistry

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2018
Mark Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2018) In Journal of Chemical Theory and Computation 14(12). p.6653-6678
- Contribution to journal › Article
Mark Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces
Nordholm, Sture ; Forsman, Jan ^LU ; Woodward, Clifford ; Freasier, Ben and Abbas, Zareen (2018)
- Book/Report › Book
Mark Molecular mechanism of lytic polysaccharide monooxygenases
Hedegård, Erik ^LU and Ryde, Ulf ^LU (2018) In Chemical Science 9(15). p.3866-3880
- Contribution to journal › Article
Mark A correlation-hole approach to the electric double layer with counter-ions only
Palaia, Ivan ; Trulsson, Martin ^LU ; Šamaj, Ladislav and Trizac, Emmanuel (2018) In Molecular Physics 116(21-22). p.3134-3146
- Contribution to journal › Article
Mark Nonclassical Hydrophobic Effect in Micellization : Molecular Arrangement of Non-Amphiphilic Structures
Uchman, Mariusz ; Abrikosov, Alexei I. ^LU ; Lepšík, Martin ; Lund, Mikael ^LU and Matějíček, Pavel (2018) In Advanced Theory and Simulations 1(1).
- Contribution to journal › Article
2017
Mark Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
Caldararu, Octav ^LU ; Olsson, Martin A. ^LU ; Riplinger, Christoph ; Neese, Frank and Ryde, Ulf ^LU (2017) In Journal of Computer-Aided Molecular Design 31(1). p.87-106
- Contribution to journal › Article
Mark Defining donor and acceptor strength in conjugated copolymers
Hedström, Svante ^LU ; Wang, Ergang and Persson, Petter ^LU (2017) In Molecular Physics 115(5). p.485-496
- Contribution to journal › Article
Mark A PLS model for predicting rejection of trace organic compounds by nanofiltration using treated wastewater as feed
Flyborg, Lena ^LU ; Björlenius, Berndt ; Ullner, Magnus ^LU and Persson, Kenneth M ^LU (2017) In Separation and Purification Technology 174. p.212-221
- Contribution to journal › Article
Mark Interfacial Structures of Trihexyltetradecylphosphonium-bis(mandelato)borate Ionic Liquid Confined between Gold Electrodes
Wang, Yong-Lei ; Golets, Mikhail ; Li, Bin ^LU ; Sarman, Sten and Laaksonen, Aatto (2017) In ACS Applied Materials and Interfaces 9(5). p.4976-4987
- Contribution to journal › Article
Mark Quantum chemical calculations of the structural influence on electronic properties in TiO₂ nanocrystals
GALYNSKA, MARTA ^LU and Persson, Petter ^LU (2017) In Molecular Physics 115(17-18). p.2209-2217
- Contribution to journal › Article

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