Computational Chemistry

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2020
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 Generalized Moment Correction for Long-Ranged Electrostatics
Stenqvist, Björn ^LU ; Aspelin, Vidar ^LU and Lund, Mikael ^LU (2020) In Journal of Chemical Theory and Computation 16(6). p.3737-3745
- Contribution to journal › Article
Mark Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus and Hedegård, Erik D. ^LU , et al. (2020) In The Journal of chemical physics 152(21).
- Contribution to journal › Article
Mark Modern quantum chemistry with [Open]Molcas
Aquilante, Francesco ^LU ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ^LU ; Delcey, Mickaël ^LU and Fdez Galván, Ignacio , et al. (2020) In The Journal of chemical physics 152(21).
- Contribution to journal › Article
Mark An Exact Ewald Summation Method in Theory and Practice
Stenberg, S. ^LU and Stenqvist, B. ^LU (2020) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 124(19). p.3943-3946
- Contribution to journal › Article
Mark Automated orientation of water molecules in neutron crystallographic structures of proteins
Eriksson, Axl ; Caldararu, Octav ^LU ; Ryde, Ulf ^LU and Oksanen, Esko ^LU (2020) In Acta Crystallographica Section D: Structural Biology 76. p.1025-1032
- Contribution to journal › Article
Mark Structural biology of calcium phosphate nanoclusters sequestered by phosphoproteins
Lenton, Samuel ^LU ; Wang, Qian ; Nylander, Tommy ^LU ; Teixeira, Susana and Holt, Carl (2020) In Crystals 10(9).
- Contribution to journal › Scientific review
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

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