Computational Chemistry | Lund University Publications

Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes Lindh, Linnea ^LU

; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Fan, Hao ^LU ; Gordivska, Olga ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU and Chábera, Pavel ^LU , et al. (2024) In Coordination Chemistry Reviews 506.

Contribution to journal › Scientific review

A multi-scale numerical approach to study monoclonal antibodies in solution Polimeni, Marco ^LU ; Zaccarelli, Emanuela ; Gulotta, Alessandro ^LU ; Lund, Mikael ^LU

; Stradner, Anna ^LU and Schurtenberger, Peter ^LU

(2024) In APL Bioengineering 8(1).

Contribution to journal › Article

Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)₄H]⁻ Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods Vysotskiy, Victor P. ^LU ; Filippi, Claudia and Ryde, Ulf ^LU

(2024) In Journal of Physical Chemistry A 128(7). p.1358-1374

Contribution to journal › Article

A comprehensive exploration of structural and electronic properties of molybdenum clusters Wei, Yao ; Veryazov, Valera ^LU

and Kantorovich, Lev (2024) In APL Materials 12(3).

Contribution to journal › Article

QM/MM study of the catalytic reaction of aphid myrosinase Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2024) In International Journal of Biological Macromolecules 262.

Contribution to journal › Article

Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions Losada, Iria Bolaño ^LU and Persson, Petter ^LU (2024) In Journal of Chemical Physics 160(7).

Contribution to journal › Article

Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU

(2024) In Journal of Chemical Physics 160(8).

Contribution to journal › Article

Modeling Photofunctional Transition Metal Complexes Bolano Losada, Iria ^LU (2024)

Thesis › Doctoral thesis (compilation)

How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study Prakash, Om ^LU ; Chábera, Pavel ^LU ; Kaul, Nidhi ; Hlynsson, Valtýr F. ^LU ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Hoang Hai, Yen Tran ^LU ; Huang, Ping ; Bendix, Jesper and Ericsson, Tore , et al. (2024) In Inorganic Chemistry 63(10). p.4461-4473

Contribution to journal › Article

Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles Tesei, Giulio ^LU ; Hsiao, Ya Wen ; Dabkowska, Aleksandra ; Grõnberg, Gunnar ; Arteta, Marianna Yanez ; Ulkoski, David ; Bray, David J. ; Trulsson, Martin ^LU

; Ulander, Johan and Lund, Mikael ^LU

, et al. (2024) In Proceedings of the National Academy of Sciences of the United States of America 121(2).

Contribution to journal › Article

Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C^∧N^∧C) Pincer Ligand─A Comparative Study Prakash, Om ^LU ; Lindh, Linnea ^LU

; Gupta, Arvind Kumar ^LU ; Hoang Hai, Yen Tran ^LU ; Kaul, Nidhi ; Chábera, Pavel ^LU ; Lindgren, Fredrik ; Ericsson, Tore ; Häggström, Lennart and Strand, Daniel ^LU , et al. (2024) In Inorganic Chemistry 63(6). p.2909-2918

Contribution to journal › Article

H₂ formation from the E₂–E₄ states of nitrogenase Jiang, Hao ^LU

and Ryde, Ulf ^LU

(2024) In Physical Chemistry Chemical Physics 26(2). p.1364-1375

Contribution to journal › Article

Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers Ridolfi, Andrea ^LU ; Cardellini, Jacopo ; Gashi, Fatlinda ^LU ; van Herwijnen, Martijn J.C. ; Trulsson, Martin ^LU

; Campos-Terán, José ^LU ; H. M. Wauben, Marca ; Berti, Debora ; Nylander, Tommy ^LU and Stenhammar, Joakim ^LU (2023) In Journal of Colloid and Interface Science 650. p.883-891

Contribution to journal › Article

An embedded cluster CASPT2 study of the Ce:YVO4 spectrum Larsson, Dennis ^LU and Veryazov, Valera ^LU

(2023) In The Journal of chemical physics 159(11).

Contribution to journal › Article

Phase transitions of ionic fluids in nanoporous electrodes Emrani, Ayeh ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In European Physical Journal E 46(10).

Contribution to journal › Article

Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters Zhai, Huanchen ; Lee, Seunghoon ; Cui, Zhi Hao ; Cao, Lili ^LU ; Ryde, Ulf ^LU

and Chan, Garnet Kin Lic (2023) In Journal of Physical Chemistry A 127(47). p.9974-9984

Contribution to journal › Article

Salt Effects on Caffeine across Concentration Regimes Hervø-Hansen, Stefan ^LU ; Polák, Jakub ^LU ; Tomandlová, Markéta ; Dzubiella, Joachim ; Heyda, Jan and Lund, Mikael ^LU

(2023) In Journal of Physical Chemistry B 127(48). p.10253-10265

Contribution to journal › Article

Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers Lindh, Linnea ^LU

; Pascher, Torbjörn ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU ; Chábera, Pavel ^LU ; Persson, Petter ^LU and Yartsev, Arkady ^LU

(2023) In Journal of Physical Chemistry A 127(48). p.10210-10222

Contribution to journal › Article

Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations Losada, Iria Bolaño ^LU and Persson, Petter ^LU (2023) In Chemical Science 14(47). p.13713-13721

Contribution to journal › Article

A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling Yousefian, Zakiyeh ^LU (2023)

Thesis › Licentiate thesis

Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2023) In Scientific Reports 13(1).

Contribution to journal › Article

Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties Gunnarsson, Maria ^LU ; Larsson, Sandra ^LU ; Malak, Monika ; Ericson, Marica B. ; Topgaard, Daniel ^LU and Sparr, Emma ^LU (2023) In Biomacromolecules 24(6). p.2661-2673

Contribution to journal › Article

Free-energy studies of ligand-binding affinities Ekberg, Vilhelm ^LU (2023)

Thesis › Doctoral thesis (compilation)

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

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

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods Vysotskiy, Victor P. ^LU ; Torbjörnsson, Magne ^LU ; Jiang, Hao ^LU

; Larsson, Dennis ^LU ; Cao, Lili ^LU ; Ryde, Ulf ^LU

; Zhai, Huanchen ; Lee, Seunghoon and Chan, Garnet Kin-Lic (2023) In The Journal of chemical physics 159(4).

Contribution to journal › Article

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

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

(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

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

Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale Scott, Mikael ^LU ; Rodrigues, Gabriel L.S. ^LU ; Li, Xin and Delcey, Mickael G. ^LU

(2023) In Journal of Chemical Theory and Computation

Contribution to journal › Article

Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation Bakker, Michael J. ^LU ; Sørensen, Henrik V. ^LU and Skepö, Marie ^LU (2023) In Journal of Chemical Theory and Computation

Contribution to journal › Article

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

Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method Furikado, Ippei ; Forsman, Jan ^LU and Nylander, Tommy ^LU (2023) In Analytical Chemistry 95(41). p.15286-15292

Contribution to journal › Article

Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations Jiang, Hao ^LU

; Lundgren, Kristoffer j. m. ^LU and Ryde, Ulf ^LU

(2023) In Inorganic Chemistry 62(48). p.19433-19445

Contribution to journal › Article

A study of hydroelastic fluid-structure interaction with application to immersed cantilevers Lorentzon, Johan ^LU (2023)

Thesis › Doctoral thesis (compilation)

Anisotropic protein-protein interactions in dilute and concentrated solutions Pasquier, Coralie ^LU ; Midtgaard, Søren Roi ; Polimeni, Marco ^LU ; Jørgensen, Christian Isak ^LU ; Arleth, Lise ; Callisen, Thomas H. and Lund, Mikael ^LU

(2023) In Journal of Colloid and Interface Science 629. p.794-804

Contribution to journal › Article

N2 binding to the E0–E4 states of nitrogenase Jiang, Hao ^LU

and Ryde, Ulf ^LU

(2023) In Dalton Transactions 52(26). p.9104-9120

Contribution to journal › Article

Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines Eriksson Skog, Amanda ^LU ; Corucci, Giacomo ; Tully, Mark D ; Fragneto, Giovanna ; Gerelli, Yuri and Skepö, Marie ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(22). p.7694-7706

Contribution to journal › Article

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase Meelua, Wijitra ; Wanjai, Tanchanok ; Thinkumrob, Natechanok ; Oláh, Julianna ; Cairns, James R.Ketudat ; Hannongbua, Supa ; Ryde, Ulf ^LU

and Jitonnom, Jitrayut (2023) In Physical Chemistry Chemical Physics 25(12). p.8767-8778

Contribution to journal › Article

Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes Rosemann, Nils W. ^LU ; Lindh, Linnea ^LU

; Bolaño Losada, Iria ^LU ; Kaufhold, Simon ^LU

; Prakash, Om ^LU ; Ilic, Aleksandra ^LU

; Schwarz, Jesper ^LU ; Wärnmark, Kenneth ^LU ; Chábera, Pavel ^LU and Yartsev, Arkady ^LU

, et al. (2023) In Chemical Science 14(13). p.3569-3579

Contribution to journal › Article

Computational Studies of Metalloenzymes Torbjörnsson, Magne ^LU (2023)

Thesis › Doctoral thesis (compilation)

Histidine oxidation in lytic polysaccharide monooxygenase Torbjörnsson, Magne ^LU ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU

and Hedegård, Erik Donovan ^LU (2023) In Journal of Biological Inorganic Chemistry 28(3). p.317-328

Contribution to journal › Article

Ground State Configurations and Metastable Phases of Charged Linear Rods Sewring, Tor ^LU and Trulsson, Martin ^LU

(2023) In ACS Omega 8(6). p.6040-6051

Contribution to journal › Article

Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes Stenberg, Samuel ^LU ; Vo, Phuong ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In Electrochimica Acta 437.

Contribution to journal › Article

From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data Lenton, Samuel ^LU ; Fagerberg, Eric ^LU ; Tully, Mark and Skepö, Marie ^LU (2023) In Methods in Enzymology 678. p.299-330

Chapter in Book/Report/Conference proceeding › Book chapter

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

The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU

; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU

; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991

Contribution to journal › Article

Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy Scrima, Simone ; Tiberti, Matteo ; Ryde, Ulf ^LU

; Lambrughi, Matteo and Papaleo, Elena (2023) In Biochimica et Biophysica Acta - Proteins and Proteomics 1871(4).

Contribution to journal › Article

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