Computational Chemistry | Lund University Publications

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

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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

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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

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Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy Sankari, Anna ^LU ; Stråhlman, Christian ^LU ; Sankari, Rami ^LU ; Partanen, Leena ; Laksman, Joakim ^LU ; Kettunen, J. Antti ; Galván, Ignacio Fdez ; Lindh, Roland ^LU ; Malmqvist, Per Åke ^LU and Sorensen, Stacey L. ^LU (2020) In Journal of Chemical Physics 152(7).

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Accuracy and precision of statistical descriptors obtained from multidimensional diffusion signal inversion algorithms Reymbaut, Alexis ^LU ; Mezzani, Paolo ; de Almeida Martins, João P. ^LU and Topgaard, Daniel ^LU (2020) In NMR in Biomedicine 33(12).

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Coarse-Grained Modelling of Protein Adsorption Hyltegren, Kristin ^LU (2020)

Thesis › Doctoral thesis (compilation)

Interactions in aqueous salt solutions : Atomistic modelling versus experiment Aspelin, Vidar ^LU (2020)

Thesis › Licentiate thesis

Unifying viscous and inertial regimes of discontinuous shear thickening suspensions Dong, Junhao ^LU and Trulsson, Martin ^LU

(2020) In Journal of Rheology 64(2). p.255-266

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Computational Studies of Nitrogenase Cao, Lili ^LU (2020)

Thesis › Doctoral thesis (compilation)

Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film Temperton, Robert H. ; Rosemann, Nils W. ^LU ; Guo, Meiyuan ; Johansson, Niclas ^LU ; Fredin, Lisa A. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Handrup, Karsten ^LU ; Uhlig, Jens ^LU and Schnadt, Joachim ^LU

, et al. (2020) In Journal of Physical Chemistry A 124(8). p.1603-1609

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Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy Tatsuno, Hideyuki ^LU ; Kjær, Kasper S. ^LU ; Kunnus, Kristjan ; Harlang, Tobias C.B. ^LU ; Timm, Cornelia ; Guo, Meiyuan ; Chàbera, Pavel ^LU ; Fredin, Lisa A. ^LU ; Hartsock, Robert W. and Reinhard, Marco E. , et al. (2020) In Angewandte Chemie - International Edition 59(1). p.364-372

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Spontaneous Formation of Cushioned Model Membranes Promoted by an Intrinsically Disordered Protein Gerelli, Yuri ; Eriksson Skog, Amanda ^LU ; Jephthah, Stephanie ^LU ; Welbourn, Rebecca J.L. ; Klechikov, Alexey and Skepö, Marie ^LU (2020) In Langmuir 36(15). p.3997-4004

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Glutenin and gliadin, a piece in the puzzle of their structural properties in the cell described through monte carlo simulations Markgren, Joel ^LU ; Hedenqvist, Mikael ; Rasheed, Faiza ; Skepö, Marie ^LU and Johansson, Eva (2020) In Biomolecules 10(8).

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Determining R_g of IDPs from SAXS Data Rieloff, Ellen ^LU and Skepö, Marie ^LU (2020) In Methods in molecular biology (Clifton, N.J.) 2141. p.271-283

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Nanoplatelet interactions in the presence of multivalent ions : The effect of overcharging and stability Jansson, Maria ^LU ; Belić, Domagoj ^LU ; Forsman, Jan ^LU and Skepö, Marie ^LU (2020) In Journal of Colloid and Interface Science 579. p.573-581

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A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides Vo, Phuong ; Forsman, Jan ^LU and Woodward, Clifford E. (2020) In Journal of Chemical Physics 153(17).

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Transition from steady shear to oscillatory shear rheology of dense suspensions Dong, Junhao ^LU and Trulsson, Martin ^LU

(2020) In Physical Review E 102(5).

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Anomalous Salt Dependence Reveals an Interplay of Attractive and Repulsive Electrostatic Interactions in α-synuclein Fibril Formation Gaspar, Ricardo ^LU ; Lund, Mikael ^LU

; Sparr, Emma ^LU and Linse, Sara ^LU (2020) In Quarterly Reviews in Biophysics Discovery 1.

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HERFD-XANES probes of electronic structures of iron^II/IIIcarbene complexes Guo, Meiyuan ^LU ; Prakash, Om ^LU ; Fan, Hao ^LU ; de Groot, Lisa H.M. ^LU ; Hlynsson, Valtýr Freyr ^LU ; Kaufhold, Simon ^LU

; Gordivska, Olga ^LU ; Velásquez, Nicolás ^LU ; Chabera, Pavel ^LU and Glatzel, Pieter , et al. (2020) In Physical Chemistry Chemical Physics 22(16). p.9067-9073

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The extracellular juncture domains in the intimin passenger adopt a constitutively extended conformation inducing restraints to its sphere of action Weikum, Julia ; Kulakova, Alina ; Tesei, Giulio ^LU ; Yoshimoto, Shogo ; Jægerum, Line Vejby ; Schütz, Monika ; Hori, Katsutoshi ; Skepö, Marie ^LU ; Harris, Pernille and Leo, Jack C. , et al. (2020) In Scientific Reports 10(1).

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Tracing the Full Bimolecular Photocycle of Iron(III)-Carbene Light Harvesters in Electron-Donating Solvents Rosemann, Nils W. ^LU ; Chábera, Pavel ^LU ; Prakash, Om ^LU ; Kaufhold, Simon ^LU

; Wärnmark, Kenneth ^LU ; Yartsev, Arkady ^LU

and Persson, Petter ^LU (2020) In Journal of the American Chemical Society 142(19). p.8565-8569

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Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Acta Crystallographica Section D: Structural Biology 76. p.1145-1156

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Electrostatically Driven Structure Formation in Clay Dispersions Jansson, Maria ^LU (2020)

Thesis › Doctoral thesis (compilation)

Numerical study of dense particle flows under planar shear Dong, Junhao ^LU (2020)

Thesis › Doctoral thesis (compilation)

Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU

(2020) In Journal of Biological Inorganic Chemistry 25(6). p.847-861

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A Stable Homoleptic Organometallic Iron(IV) Complex Prakash, Om ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Huang, Ping ^LU ; Häggström, Lennart ; Ericsson, Tore ; Strand, Daniel ^LU ; Persson, Petter ^LU ; Bendix, Jesper and Lomoth, Reiner , et al. (2020) In Chemistry - A European Journal 26(56). p.12728-12732

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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

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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

Strong-coupling theory of counterions with hard cores between symmetrically charged walls Šamaj, Ladislav ; Trulsson, Martin ^LU

and Trizac, Emmanuel (2020) In Physical Review E 102(4).

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Tuning the selective permeability of polydisperse polymer networks Kim, Won Kyu ; Chudoba, Richard ^LU

; Milster, Sebastian ; Roa, Rafael ; Kanduč, Matej and Dzubiella, Joachim (2020) In Soft Matter 16(35). p.8144-8154

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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

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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).

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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).

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Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I Jafari, Sonia ; Ryde, Ulf ^LU

; Fouda, Adam Emad Ahmed ; Alavi, Fatemeh Sadat ; Dong, Geng ^LU and Irani, Mehdi ^LU (2020) In Inorganic Chemistry 59. p.2594-2603

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Bjärebjörnbär, ett nytt krypbjörnbär i Skåne Hedrén, Mikael ^LU ; Zhou, Mingyue ; Montes, Melanie S. and Ryde, Ulf ^LU

(2020) In Svensk Botanisk Tidskrift 114. p.22-31

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Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures Caldararu, Octav ^LU ; Misini Ignjatovic, Majda ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2020) In RSC Advances 10. p.8435-8443

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What Is the Structure of the E4 Intermediate in Nitrogenase? Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Journal of Chemical Theory and Computation 16. p.1936-1952

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Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Journal of Catalysis 391. p.247-259

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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

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Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations Stenberg, Samuel ^LU ; Stenqvist, Björn ^LU ; Woodward, Cliff and Forsman, Jan ^LU (2020) In Physical chemistry chemical physics : PCCP 22(24). p.13659-13665

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Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2020) In Physical Chemistry Chemical Physics 22(46). p.27013-27023

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The DIRAC code for relativistic molecular calculations Saue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim and Fasshauer, Elke , et al. (2020) In The Journal of chemical physics 152(20). p.204104-204104

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A numerical study of partitioned fluid-structure interaction applied to a cantilever in incompressible turbulent flow Lorentzon, Johan ^LU and Revstedt, Johan ^LU (2020) In International Journal for Numerical Methods in Engineering 121(5). p.806-827

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Adsorption of Fibrinogen on Silica Surfaces-The Effect of Attached Nanoparticles Hyltegren, Kristin ^LU ; Hulander, Mats ; Andersson, Martin and Skepö, Marie ^LU (2020) In Biomolecules 10(3).

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FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins Justin, Bergmann ^LU ; Davidson, Max ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU

and Jayatilaka, Dylan (2020) In IUCrJ 7(2). p.158-165

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Photophysics and photochemistry of iron carbene complexes for solar energy conversion and photocatalysis Lindh, Linnea ^LU

; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Uhlig, Jens ^LU ; Wärnmark, Kenneth ^LU ; Yartsev, Arkady ^LU

; Sundström, Villy ^LU and Persson, Petter ^LU (2020) In Catalysts 10(3).

Contribution to journal › Scientific review

Physicochemical characterisation of KEIF€-the intrinsically disordered N-terminal region of magnesium transporter A Jephthah, Stéphanie ^LU ; Månsson, Linda K. ^LU ; Belić, Domagoj ^LU ; Morth, Jens Preben and Skepö, Marie ^LU (2020) In Biomolecules 10(4).

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N₂H₂ binding to the nitrogenase FeMo cluster studied by QM/MM methods Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Journal of Biological Inorganic Chemistry 25(3). p.521-540

Contribution to journal › Article

Evaluation of the Tactoid Formation in Clay Systems Jansson, Maria ^LU (2019)

Thesis › Licentiate thesis

A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU

and Greco, Claudio ^LU (2019) In Journal of Catalysis p.201-205

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