Authors: Mints, Vladislav A., Svane, Katrine L., Rossmeisl, Jan, Arenz, Matthias

Superior Title: Mints , V A , Svane , K L , Rossmeisl , J & Arenz , M 2024 , ' Exploring the High-Entropy Oxide Composition Space : Insights through Comparing Experimental with Theoretical Models for the Oxygen Evolution Reaction ' , ACS Catalysis , vol. 14 , no. 9 , pp. 6936-6944 . https://doi.org/10.1021/acscatal.3c05915

Subject Terms: density functional theory (DFT) calculations, electrochemistry, high entropy oxides, machine learning, oxygen evolution reaction

File Description: application/pdf

Availability: https://doi.org/10.1021/acscatal.3c05915
https://curis.ku.dk/portal/da/publications/exploring-the-highentropy-oxide-composition-space(638492e9-2e58-4942-9f5f-b0ccdb7ca083).html
https://curis.ku.dk/ws/files/391315000/mints_et_al_2024_exploring_the_high_entropy_oxide_composition_space_insights_through_comparing_experimental_with.pdf

Authors: Moustafa, Hadeel, Mortensen, Jens Jørgen, Rossmeisl, Jan, Jacobsen, Karsten Wedel

Superior Title: Moustafa , H , Mortensen , J J , Rossmeisl , J & Jacobsen , K W 2024 , ' Chemisorption of gas atoms on one-dimensional transition-metal halides ' , Applied Surface Science , vol. 649 , 159168 . https://doi.org/10.1016/j.apsusc.2023.159168

Subject Terms: Chemisorption, Density functional theory, One-dimensional materials, Transition metal halides

File Description: application/pdf

Availability: https://doi.org/10.1016/j.apsusc.2023.159168
https://curis.ku.dk/portal/da/publications/chemisorption-of-gas-atoms-on-onedimensional-transitionmetal-halides(1f752bf4-27d3-4d33-ba03-166d720075d1).html
https://curis.ku.dk/ws/files/381221142/1_s2.0_S0169433223028489_main.pdf

Authors: Liu, Xiao-Chen, Chen, Ruixia, Sun, Weizheng, Skibsted, Leif H.

Superior Title: Liu , X-C , Chen , R , Sun , W & Skibsted , L H 2024 , ' Calcium bioaccessibility as affected by strontium. Temperature effect on citrate binding to strontium and calcium alone and in combination ' , Journal of Molecular Liquids , vol. 396 , 123961 . https://doi.org/10.1016/j.molliq.2024.123961

Subject Terms: Calcium bioaccessibility, Density Functional Theory calculation, Entropy controlled reaction, Speciation, Spontaneous supersaturation, Strontium citrate

File Description: application/pdf

Availability: https://doi.org/10.1016/j.molliq.2024.123961
https://curis.ku.dk/portal/da/publications/calcium-bioaccessibility-as-affected-by-strontium-temperature-effect-on-citrate-binding-to-strontium-and-calcium-alone-and-in-combination(1e156b16-97f1-4865-8656-7303a825ab8e).html
https://curis.ku.dk/ws/files/382896063/1_s2.0_S0167732224000151_main.pdf

Authors: Seiringer, Robert, Solovej, Jan Philip

Superior Title: Seiringer , R & Solovej , J P 2023 , ' A simple approach to Lieb–Thirring type inequalities ' , Journal of Functional Analysis , vol. 285 , no. 10 , 110129 . https://doi.org/10.1016/j.jfa.2023.110129

Subject Terms: Density functional theory, Lieb-Thirring inequality, Semiclassics

File Description: application/pdf

Availability: https://doi.org/10.1016/j.jfa.2023.110129
https://curis.ku.dk/portal/da/publications/a-simple-approach-to-liebthirring-type-inequalities(5ad76c8d-82f6-41fc-a8bc-daabfd626a61).html
https://curis.ku.dk/ws/files/374407226/A_simple_approach.pdf

Authors: Jensen, Michala D., Hansen, Caroline Tynell, Hillers-Bendtsen, Andreas Erbs, Mikkelsen, Kurt V.

Superior Title: Jensen , M D , Hansen , C T , Hillers-Bendtsen , A E & Mikkelsen , K V 2023 , ' Investigation of Coulomb blockade diamonds of 7-helicenes interacting with gold nanoparticles ' , Chemical Physics Letters , vol. 830 , 140761 . https://doi.org/10.1016/j.cplett.2023.140761

Subject Terms: Coulomb blockade diamonds, Density functional theory, Helicenes

File Description: application/pdf

Availability: https://doi.org/10.1016/j.cplett.2023.140761
https://curis.ku.dk/portal/da/publications/investigation-of-coulomb-blockade-diamonds-of-7helicenes-interacting-with-gold-nanoparticles(d3e958a1-b609-4939-bc44-068e0dc3a86f).html
https://curis.ku.dk/ws/files/369986201/1_s2.0_S0009261423004669_main.pdf

Authors: Clausen, Christian M., Krysiak, Olga A., Banko, Lars, Pedersen, Jack K., Schuhmann, Wolfgang, Ludwig, Alfred, Rossmeisl, Jan

Superior Title: Clausen , C M , Krysiak , O A , Banko , L , Pedersen , J K , Schuhmann , W , Ludwig , A & Rossmeisl , J 2023 , ' A Flexible Theory for Catalysis : Learning Alkaline Oxygen Reduction on Complex Solid Solutions within the Ag−Pd−Pt−Ru Composition Space** ' , Angewandte Chemie - International Edition , vol. 62 , no. 39 , e202307187 . https://doi.org/10.1002/anie.202307187

Subject Terms: Catalyst Discovery, Combinatorial Co-Sputtering, Density Functional Theory, High-Entropy Alloys, Scanning Droplet Cell

File Description: application/pdf

Availability: https://doi.org/10.1002/anie.202307187
https://curis.ku.dk/portal/da/publications/a-flexible-theory-for-catalysis(a70b40da-27da-4993-b6c6-ad7bb623608f).html
https://curis.ku.dk/ws/files/367808496/Angew_Chem_Int_Ed_2023_Clausen.pdf

Authors: Svejstrup, Waldemar, Maiani, Andrea, Van Hoogdalem, Kevin, Flensberg, Karsten

Superior Title: Svejstrup , W , Maiani , A , Van Hoogdalem , K & Flensberg , K 2023 , ' Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices ' , Semiconductor Science and Technology , vol. 38 , no. 4 , 045004 . https://doi.org/10.1088/1361-6641/acbb9a

Subject Terms: hybrid quantum devices, electrostatic simulations, Thomas-Fermi model, Schrodinger-Poisson method, orbital-free DFT, semiclassical methods, DENSITY-FUNCTIONAL THEORY, ELECTRONIC-STRUCTURE, ENERGY, INVERSION, LAYERS, STATE, GAS

File Description: application/pdf

Availability: https://doi.org/10.1088/1361-6641/acbb9a
https://curis.ku.dk/portal/da/publications/orbitalfree-approach-for-largescale-electrostatic-simulations-of-quantum-nanoelectronics-devices(52b9992f-103a-413b-a5d4-055b7808ff74).html
https://curis.ku.dk/ws/files/341016235/Svejstrup_2023_Semicond._Sci._Technol._38_045004.pdf

Authors: Lu, Zhou, Yin, Hang, Wei, Qinhua, Zhang, Suyin, Sun, Shuoqi, Liu, Jianyong, Chen, Da, Qin, Laishun, Chen, Junsheng

Superior Title: Lu , Z , Yin , H , Wei , Q , Zhang , S , Sun , S , Liu , J , Chen , D , Qin , L & Chen , J 2024 , ' Tuning optical properties of aromatic near-infrared fluorescent switch through engineering functional heterocycle on donor moiety ' , Dyes and Pigments , vol. 224 , 112044 . https://doi.org/10.1016/j.dyepig.2024.112044

Subject Terms: Density functional theory, Intramolecular charge transfer, Near-infrared fluorescent switches, NO detection, Tuning optical properties

Availability: https://doi.org/10.1016/j.dyepig.2024.112044
https://curis.ku.dk/portal/da/publications/tuning-optical-properties-of-aromatic-nearinfrared-fluorescent-switch-through-engineering-functional-heterocycle-on-donor-moiety(12964e50-b142-46a4-a18c-c0460938af79).html

Authors: Ostergaard, Frederik C., Bagger, Alexander, Rossmeisl, Jan

Superior Title: Ostergaard , F C , Bagger , A & Rossmeisl , J 2022 , ' Predicting catalytic activity in hydrogen evolution reaction ' , Current Opinion in Electrochemistry , vol. 35 , 101037 . https://doi.org/10.1016/j.coelec.2022.101037

Subject Terms: Electrocatalysis, Density Functional Theory, Hydrogen Evolution Reaction, Simulation, Catalysis, ELECTROLYTIC HYDROGEN, WORK FUNCTION, EDGE SITES, OXIDATION, MOS2, ADSORPTION, ACID

File Description: application/pdf

Availability: https://doi.org/10.1016/j.coelec.2022.101037
https://curis.ku.dk/portal/da/publications/predicting-catalytic-activity-in-hydrogen-evolution-reaction(c88603d0-7948-4c73-a541-5fa92ce6c8fb).html
https://curis.ku.dk/ws/files/390451307/1_s2.0_S2451910322001028_main.pdf

Authors: Amirbeigiarab, Reihaneh, Bagger, Alexander, Tian, Jing, Rossmeisl, Jan, Magnussen, Olaf M.

Superior Title: Amirbeigiarab , R , Bagger , A , Tian , J , Rossmeisl , J & Magnussen , O M 2022 , ' Structure of the (Bi)carbonate Adlayer on Cu(100) Electrodes ' , Angewandte Chemie International Edition , vol. 61 , no. 46 , e202211360 . https://doi.org/10.1002/anie.202211360

Subject Terms: Carbon Dioxide Reduction, Carbonate Adsorption, Density Functional Theory, Electrochemical Interfaces, Scanning Tunnelling Microscopy, IN-SITU STM, SCANNING-TUNNELING-MICROSCOPY, ELECTROCHEMICAL CO2 REDUCTION, INITIAL-STAGES, ADSORPTION, CU(111), CU, SULFATE, RECONSTRUCTION, PHOSPHATE

File Description: application/pdf

Availability: https://doi.org/10.1002/anie.202211360
https://curis.ku.dk/portal/da/publications/structure-of-the-bicarbonate-adlayer-on-cu100-electrodes(3e4dee72-7656-400e-af93-b56e8c0f5942).html
https://curis.ku.dk/ws/files/329428017/Angew_Chem_Int_Ed_2022_Amirbeigiarab_Structure_of_the_Bi_carbonate_Adlayer_on_Cu_100_Electrodes.pdf

Authors: Hoser, Anna Agnieszka, Rekis, Toms, Madsen, Anders Østergaard

Superior Title: Hoser , A A , Rekis , T & Madsen , A Ø 2022 , ' Dynamics and disorder : on the stability of pyrazinamide polymorphs ' , Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials , vol. 78 , pp. 416-424 . https://doi.org/10.1107/S2052520622004577

Subject Terms: Enantiotropism, Normal-mode refinement, Periodic density functional theory, Polymorphism, Quantum crystallography

File Description: application/pdf

Availability: https://doi.org/10.1107/S2052520622004577
https://curis.ku.dk/portal/da/publications/dynamics-and-disorder(2d26ac7f-cae1-40de-9065-ff45824fbe15).html
https://curis.ku.dk/ws/files/314963781/so5076.pdf

Authors: Sorbelli, Diego, Belanzoni, Paola, Belpassi, Leonardo, Lee, Ji Woong, Ciancaleoni, Gianluca

Superior Title: Sorbelli , D , Belanzoni , P , Belpassi , L , Lee , J W & Ciancaleoni , G 2022 , ' An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO 2 ' , Journal of Computational Chemistry , vol. 43 , no. 10 , pp. 717–727 . https://doi.org/10.1002/jcc.26829

Subject Terms: bond analysis, carbon dioxide, density functional theory, energy decomposition analysis, reaction mechanism

File Description: application/pdf

Availability: https://doi.org/10.1002/jcc.26829
https://curis.ku.dk/portal/da/publications/an-etsnocvbased-computational-strategies-for-the-characterization-of-concerted-transition-states-involving-co2(2493e458-c1bc-4dbc-accf-52a890520305).html
https://curis.ku.dk/ws/files/309205976/J_Comput_Chem_2022_Sorbelli_An_ETS_E2_80_90NOCV_E2_80_90based_computational_strategies_for_the_characterization_of_concerted.pdf

Authors: Kutlusoy, Tugce, Divanis, Spyridon, Pittkowski, Rebecca, Marina, Riccardo, Frandsen, Adrian M., Minhova-Macounova, Katerina, Nebel, Roman, Zhao, Dongni, Mertens, Stijn F. L., Hoster, Harry, Krtil, Petr, Rossmeisl, Jan

Superior Title: Kutlusoy , T , Divanis , S , Pittkowski , R , Marina , R , Frandsen , A M , Minhova-Macounova , K , Nebel , R , Zhao , D , Mertens , S F L , Hoster , H , Krtil , P & Rossmeisl , J 2022 , ' Synergistic effect of p-type and n-type dopants in semiconductors for efficient electrocatalytic water splitting ' , Chemical Science , vol. 13 , no. 46 , pp. 13879-13892 . https://doi.org/10.1039/d2sc04585k , https://doi.org/10.1039/D2SC04585K

Subject Terms: OXYGEN EVOLUTION REACTION, DENSITY-FUNCTIONAL THEORY, PHOTOCATALYTIC ACTIVITY, BAND-GAP, TIO2, OXIDES, RUTILE, NANOCRYSTALS, PERSPECTIVE, ADSORPTION

File Description: application/pdf

Availability: https://doi.org/10.1039/d2sc04585k
https://curis.ku.dk/portal/da/publications/synergistic-effect-of-ptype-and-ntype-dopants-in-semiconductors-for-efficient-electrocatalytic-water-splitting(19f451f8-93de-414c-ac7e-4ecbb8a794b2).html
https://curis.ku.dk/ws/files/327696312/d2sc04585k.pdf

Authors: Bagger, Alexander, Wan, Hao, Stephens, Ifan E. L., Rossmeisl, Jan

Superior Title: Bagger , A , Wan , H , Stephens , I E L & Rossmeisl , J 2021 , ' Role of Catalyst in Controlling N 2 Reduction Selectivity : A Unified View of Nitrogenase and Solid Electrodes ' , ACS Catalysis , vol. 11 , no. 11 , pp. 6596-6601 . https://doi.org/10.1021/acscatal.1c01128

Subject Terms: classification, N-2 reduction, CO2 reduction, CO reduction, electrochemistry, electrocatalysis, density functional theory, ELECTROCHEMICAL CO2 REDUCTION, EVOLUTION REACTION, AMMONIA-SYNTHESIS, FEMO-COFACTOR, PERSPECTIVE, MECHANISM, PATHWAYS, LIGAND

File Description: application/pdf

Availability: https://doi.org/10.1021/acscatal.1c01128
https://curis.ku.dk/portal/da/publications/role-of-catalyst-in-controlling-n2-reduction-selectivity(a6ca4f8d-ee15-488a-9d05-babd8de24ad8).html
https://curis.ku.dk/ws/files/331777030/The_role_of_catalyst_in_controlling.pdf

Authors: Jiang, Yuan, Liu, Xiao-Chen, Ahrné, Lilia M., Skibsted, Leif H.

Superior Title: Jiang , Y , Liu , X-C , Ahrné , L M & Skibsted , L H 2021 , ' Enthalpy-entropy compensation in calcium binding to acid-base forms of glycine tyrosine dipeptides from hydrolysis of α-lactalbumin ' , Food Research International , vol. 149 , 110714 . https://doi.org/10.1016/j.foodres.2021.110714

Subject Terms: Calcium binding, Calcium bioavailability, Density Functional Theory, Dipeptide, Enthalpy–entropy compensation

File Description: application/pdf

Availability: https://doi.org/10.1016/j.foodres.2021.110714
https://curis.ku.dk/portal/da/publications/enthalpyentropy-compensation-in-calcium-binding-to-acidbase-forms-of-glycine-tyrosine-dipeptides-from-hydrolysis-of-lactalbumin(3ca2dc36-3dc7-416b-ac2c-826e4228c704).html
https://curis.ku.dk/ws/files/281158639/Enthalpy_entropy_compensation_in_calcium_binding_to_acid_base_forms_of_glycine_tyrosine_dipeptides_from_hydrolysis_of_lactalbumin.pdf

Authors: Kurutos, Atanas, Kamounah, Fadhil S., Dobrikov, Georgi M., Pittelkow, Michael, Sauer, Stephan P. A., Hansen, Poul Erik

Superior Title: Kurutos , A , Kamounah , F S , Dobrikov , G M , Pittelkow , M , Sauer , S P A & Hansen , P E 2021 , ' Azo-hydrazone molecular switches : Synthesis and NMR conformational investigation ' , Magnetic Resonance in Chemistry , vol. 59 , no. 11 , pp. 1116-1125 . https://doi.org/10.1002/mrc.5164

Subject Terms: /dk/atira/pure/core/keywords/TheFacultyOfScience, Faculty of Science, azo-dyes, Molecular switches, isotope effect, 1H-NMR, 13C-NMR, 2D-NMR, DFT, Density functional theory, computational chemistry

File Description: application/pdf

Availability: https://doi.org/10.1002/mrc.5164
https://curis.ku.dk/portal/da/publications/azohydrazone-molecular-switches(4be2fa0f-7b50-40f9-b534-e335847d6117).html
https://curis.ku.dk/ws/files/313774053/Azo_hydrazone_molecular_switches_2_20.pdf

Authors: Galeano Carrano, Ramiro S., Provasi, Patricio F., Ferraro, Marta B., Alkorta, Ibon, Elguero, José, Sauer, Stephan P. A.

Superior Title: Galeano Carrano , R S , Provasi , P F , Ferraro , M B , Alkorta , I , Elguero , J & Sauer , S P A 2021 , ' A Density Functional Theory Study of Optical Rotation in some Aziridine and Oxirane derivatives ' , ChemPhysChem , vol. 22 , no. 8 , pp. 764-774 . https://doi.org/10.1002/cphc.202001010

Subject Terms: /dk/atira/pure/core/keywords/TheFacultyOfScience, Faculty of Science, optical rotation, density functional theory (DFT), solvent effects, Basis sets

File Description: application/pdf

Availability: https://doi.org/10.1002/cphc.202001010
https://curis.ku.dk/portal/da/publications/a-density-functional-theory-study-of-optical-rotation-in-some-aziridine-and-oxirane-derivatives(0d70e087-48c2-42a2-acc9-4b77dd6c7c6b).html
https://curis.ku.dk/ws/files/260298536/2020_12_10_OPR_submitted.pdf

Authors: Yan, Dengxin, Kristoffersen, Henrik H., Pedersen, Jack K., Rossmeisl, Jan

Superior Title: Yan , D , Kristoffersen , H H , Pedersen , J K & Rossmeisl , J 2021 , ' Rationally Tailoring Catalysts for the CO Oxidation Reaction by Using DFT Calculations ' , ACS Catalysis , vol. 12 , pp. 116-125 . https://doi.org/10.1021/acscatal.1c04331

Subject Terms: multimetallic alloys, Bronsted-Evans-Polanyi, scaling relations, barriers, predictive model, DENSITY-FUNCTIONAL THEORY, EVANS-POLANYI RELATION, AMMONIA-SYNTHESIS, CARBON-MONOXIDE, METAL-OXIDES, FUEL-CELLS, TRANSITION, TRENDS, PT(111), DESIGN

File Description: application/pdf

Availability: https://doi.org/10.1021/acscatal.1c04331
https://curis.ku.dk/portal/da/publications/rationally-tailoring-catalysts-for-the-co-oxidation-reaction-by-using-dft-calculations(be949382-7bc3-4945-acf5-6a147b76f27b).html
https://curis.ku.dk/ws/files/311990293/rationally_tailoring_catalysts_for_the_co_oxidation_reaction_by_using_dft_calculations.pdf

Authors: Olsen, Jógvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Dundas, Karen Oda Hjorth, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegård, Erik D., Di Remigio, Roberto, List, Nanna H., Faber, Rasmus, Tenorio, Bruno Nunes Cabral, Bast, Radovan, Pedersen, Thomas Bondo, Rinkevicius, Zilvinas, Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Kongsted, Jacob, Coriani, Sonia, Ruud, Kenneth, Helgaker, Trygve, Jensen, Hans Jørgen Aa., Norman, Patrick

Superior Title: Olsen , J M H , Reine , S , Vahtras , O , Kjellgren , E , Reinholdt , P , Dundas , K O H , Li , X , Cukras , J , Ringholm , M , Hedegård , E D , Di Remigio , R , List , N H , Faber , R , Tenorio , B N C , Bast , R , Pedersen , T B , Rinkevicius , Z , Sauer , S P A , Mikkelsen , K V , Kongsted , J , Coriani , S , Ruud , ....

Subject Terms: /dk/atira/pure/core/keywords/TheFacultyOfScience, Faculty of Science, Quantum Chemistry, Molecular properties, Molecular Structure, density functional theory, spectroscopy, Molecular spectroscopy, software engineering, electronic structure, polarizable intermolecular potential

File Description: application/pdf

Availability: https://doi.org/10.1063/1.5144298
https://curis.ku.dk/portal/da/publications/dalton-project-a-python-platform-for-molecular-and-electronicstructure-simulations-of-complex-systems(3837b8ea-6fe4-415e-937d-cd9d433af59f).html
https://curis.ku.dk/ws/files/242515627/JCP20_AR_ESS2020_00009.pdf
https://curis.ku.dk/ws/files/242671240/JCP_152_214115_2020_Olsen.pdf

Authors: Gammelgaard, Jens Jakob, Sun, Zhaozong, Vestergaard, Anders K., Zhao, Siqi, Li, Zheshen, Lock, Nina, Daasbjerg, Kim, Bagger, Alexander, Rossmeisl, Jan, Lauritsen, Jeppe V.

Superior Title: Gammelgaard , J J , Sun , Z , Vestergaard , A K , Zhao , S , Li , Z , Lock , N , Daasbjerg , K , Bagger , A , Rossmeisl , J & Lauritsen , J V 2023 , ' A Monolayer Carbon Nitride on Au(111) with a High Density of Single Co Sites ' , ACS Nano , vol. 17 , no. 17 , pp. 17489-17498 . https://doi.org/10.1021/acsnano.3c05996

Subject Terms: density functional theory, on-surface synthesis, oxygen reduction reaction, scanning tunneling microscopy, single-atom catalysis, X-ray photoelectron spectroscopy

Availability: https://doi.org/10.1021/acsnano.3c05996
https://curis.ku.dk/portal/da/publications/a-monolayer-carbon-nitride-on-au111-with-a-high-density-of-single-co-sites(a74572fa-fa0c-4327-b009-7600dd72f87f).html