Superior Title: Rodríguez-Mayorga , M , Besalú-Sala , P , Pérez-Jiménez , J & Sancho-García , J C 2024 , ' Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional ' , Journal of Computational Chemistry , vol. 45 , no. 13 , pp. 995-1001 . https://doi.org/10.1002/jcc.27302
Subject Terms: density functional theory, double-hybrid density functionals, nonlinear optical properties
Availability:
https://doi.org/10.1002/jcc.27302
https://research.vu.nl/en/publications/54b3ee4c-3140-4846-b482-3bd2e42ad2e0
https://hdl.handle.net/1871.1/54b3ee4c-3140-4846-b482-3bd2e42ad2e0
http://www.scopus.com/inward/record.url?scp=85182234360&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85182234360&partnerID=8YFLogxK
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: Mu, Manting, Walker, Katherine L., Sánchez-Sanz, Goar, Waymouth, Robert M., Trujillo, Cristina, Muldoon, Mark J., García-Melchor, Max
Superior Title: Mu , M , Walker , K L , Sánchez-Sanz , G , Waymouth , R M , Trujillo , C , Muldoon , M J & García-Melchor , M 2024 , ' Insights into the palladium(ll)-catalyzed wacker-type oxidation of styrene with hydrogen peroxide and tert-butyl hydroperoxide ' , ACS Catalysis , vol. 14 , no. 3 , pp. 1567-1574 . https://doi.org/10.1021/acscatal.3c05630
Subject Terms: density functional theory, enol−enolate, hydride, microkinetic modeling, palladium, proton shuttle, reaction mechanisms, Wacker oxidation, /dk/atira/pure/subjectarea/asjc/1500/1503, name=Catalysis, /dk/atira/pure/subjectarea/asjc/1600/1600, name=General Chemistry
File Description: application/pdf
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: Trocoli, Rafael, Houdeville, Raphaelle, Frontera, Carlos, Vincent, Smobin, Lastra, Juan Maria Garcia, Palacin, Rosa
Superior Title: Trocoli , R , Houdeville , R , Frontera , C , Vincent , S , Lastra , J M G & Palacin , R 2024 , ' Prussian Blue Analogues as Positive Electrodes for Mg batteries: Insights into Mg 2+ Intercalation ' , ChemSusChem , vol. 17 , no. 5 , e202301224 . https://doi.org/10.1002/cssc.202301224
Subject Terms: Magnesium batteries, Prussian blue analogues, Operando XRD, Density functional theory
File Description: application/pdf
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
Authors: Cecchi, Stefano, Momand, Jamo, Dragoni, Daniele, Abou El Kheir, Omar, Fagiani, Federico, Kriegner, Dominik, Rinaldi, Christian, Arciprete, Fabrizio, Holý, Vaclav, Kooi, Bart J., Bernasconi, Marco, Calarco, Raffaella
Superior Title: Cecchi , S , Momand , J , Dragoni , D , Abou El Kheir , O , Fagiani , F , Kriegner , D , Rinaldi , C , Arciprete , F , Holý , V , Kooi , B J , Bernasconi , M & Calarco , R 2024 , ' Thick Does the Trick : Genesis of Ferroelectricity in 2D GeTe-Rich (GeTe) m (Sb 2 Te 3 ) n Lamellae ' , Advanced science , vol. 11 , no. 1 , 2304785 . https://doi.org/10.1002/advs.202304785
Subject Terms: 2D ferroelectrics, density functional theory calculations, molecular beam epitaxy, phase-change materials, van der Waals
File Description: application/pdf
Availability:
https://doi.org/10.1002/advs.202304785
https://hdl.handle.net/11370/d92578b6-0a5c-4e5a-a84d-d4eded2bc7e7
https://research.rug.nl/en/publications/d92578b6-0a5c-4e5a-a84d-d4eded2bc7e7
https://pure.rug.nl/ws/files/867744297/Advanced_Science_-_2023_-_Cecchi_-_Thick_Does_the_Trick_Genesis_of_Ferroelectricity_in_2D_GeTe_Rich_GeTe_m_Sb2Te3_n.pdf
http://www.scopus.com/inward/record.url?scp=85177180181&partnerID=8YFLogxK
Authors: Dhimba, George, Muller, Alfred, Lammertsma, Koop
Superior Title: Dhimba , G , Muller , A & Lammertsma , K 2023 , ' A Computational Study of the MoO 2 (acac) 2 Catalyzed Epoxidation of Ethylene with Hydrogen Peroxide and t-Butyl Hydroperoxide ' , ChemCatChem , vol. 15 , no. 1 , e202201031 , pp. 1-7 . https://doi.org/10.1002/cctc.202201031
Subject Terms: catalysis, density functional theory, epoxidation mechanism, molybdenum, MoO(acac), /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy, /dk/atira/pure/sustainabledevelopmentgoals/clean_water_and_sanitation, name=SDG 6 - Clean Water and Sanitation
Availability:
https://doi.org/10.1002/cctc.202201031
https://research.vu.nl/en/publications/f7265b7d-0160-4232-93c5-bd8dae373c9f
https://hdl.handle.net/1871.1/f7265b7d-0160-4232-93c5-bd8dae373c9f
http://www.scopus.com/inward/record.url?scp=85143286420&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85143286420&partnerID=8YFLogxK
Authors: Trujillo-González, Daniel E., González-García, Gerardo, Hamlin, Trevor A., Bickelhaupt, F. Matthias, Braunschweig, Holger, Jiménez-Halla, J. Oscar C., Solà, Miquel
Superior Title: Trujillo-González , D E , González-García , G , Hamlin , T A , Bickelhaupt , F M , Braunschweig , H , Jiménez-Halla , J O C & Solà , M 2023 , ' The Search for Enhanced σ-Donor Ligands to Stabilize Boron-Boron Multiple Bonds ' , European Journal of Inorganic Chemistry , vol. 26 , no. 9 , e202200767 . https://doi.org/10.1002/ejic.202200767
Subject Terms: boron, density functional theory, Lewis acids, Lewis bases, metallomimetic compounds, multiple bonds, /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy
Availability:
https://doi.org/10.1002/ejic.202200767
https://research.vu.nl/en/publications/21c92dca-c352-44eb-88a8-a83009792591
https://hdl.handle.net/1871.1/21c92dca-c352-44eb-88a8-a83009792591
http://www.scopus.com/inward/record.url?scp=85146448794&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85146448794&partnerID=8YFLogxK
Superior Title: Boschetto , G , Carapezzi , S & Todri-Sanial , A 2023 , ' Supported Pt Nanoclusters on Single-Layer MoS 2 for the Detection of Cortisol : From Atomistic Scale to Device Modeling ' , ACS Applied Electronic Materials , vol. 5 , no. 6 , pp. 2977-2987 . https://doi.org/10.1021/acsaelm.2c01722
Subject Terms: cortisol, density functional theory, FETs, MoS, nanodevices, sensors, TCAD, two-dimensional materials
File Description: application/pdf
Superior Title: Rezaie , S , Smeulders , D M J & Luna-Triguero , A 2023 , ' Enhanced hydrogen storage in gold-doped carbon nanotubes : A first-principles study ' , Chemical Engineering Journal , vol. 476 , 146525 . https://doi.org/10.1016/j.cej.2023.146525
Subject Terms: Binding energy, Carbon nanotubes (CNT), density functional theory (DFT), Hydrogen storage, Structural doping
File Description: application/pdf
Superior Title: Pihlajamaa , I , Laudicina , C C L , Luo , C & Janssen , L M C 2023 , ' Emergent structural correlations in dense liquids ' , PNAS Nexus , vol. 2 , no. 6 , pgad184 . https://doi.org/10.1093/pnasnexus/pgad184
Subject Terms: colloidal hard spheres, computer simulations, dense liquids, density functional theory, structural correlations
File Description: application/pdf
Authors: Chen, Lulu, Filot, Ivo A.W., Hensen, Emiel J.M.
Superior Title: Chen , L , Filot , I A W & Hensen , E J M 2023 , ' Computational study of CO2 methanation on Ru/CeO2 model surfaces : On the impact of Ru doping in CeO2 ' , ACS Catalysis , vol. 13 , no. 23 , pp. 15230-15247 . https://doi.org/10.1021/acscatal.3c03742
Subject Terms: CO2 methanation, ruthenium, CeO2, mechanism, density functional theory, CeO, CO methanation, /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy
File Description: application/pdf
Availability:
https://doi.org/10.1021/acscatal.3c03742
https://research.tue.nl/en/publications/835a2af8-ca7e-481c-99cc-d3a245b64e76
https://pure.tue.nl/ws/files/315047622/chen-et-al-2023-computational-study-of-co2-methanation-on-ru-ceo2-model-surfaces-on-the-impact-of-ru-doping-in-ceo2.pdf
http://www.scopus.com/inward/record.url?scp=85178156679&partnerID=8YFLogxK
Superior Title: Liu , Z , Zong , X , Vlachos , D G , Filot , I A W & Hensen , E J M 2023 , ' A computational study of electrochemical CO 2 reduction to formic acid on metal-doped SnO 2 ' , Chinese Journal of Catalysis , vol. 50 , pp. 249-259 . https://doi.org/10.1016/S1872-2067(23)64476-6
Subject Terms: CO reduction, Density functional theory, Formic acid, Promoters, SnO, /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy
File Description: application/pdf
Authors: Qin, Zhaotong, Xue, Haibo, Qin, Minchao, Li, Yuhao, Wu, Xiao, Wu, Wei Ru, Su, Chun Jen, Brocks, Geert, Tao, Shuxia, Lu, Xinhui
Superior Title: Qin , Z , Xue , H , Qin , M , Li , Y , Wu , X , Wu , W R , Su , C J , Brocks , G , Tao , S & Lu , X 2023 , ' Critical Influence of Organic A′-Site Ligand Structure on 2D Perovskite Crystallization ' , Small : Nano Micro , vol. 19 , no. 12 , 2206787 . https://doi.org/10.1002/smll.202206787
Subject Terms: 2D perovskites, clusters, crystallization process, density functional theory calculations, dynamic light scattering, in situ grazing-incidence wide-angle X-ray scattering, ligand structures
File Description: application/pdf
Availability:
https://doi.org/10.1002/smll.202206787
https://research.tue.nl/en/publications/36773a63-7819-47b4-b9d9-e5f6c1e21976
https://pure.tue.nl/ws/files/293298871/Small_2023_Qin_Critical_Influence_of_Organic_A_Site_Ligand_Structure_on_2D_Perovskite_Crystallization.pdf
http://www.scopus.com/inward/record.url?scp=85145368468&partnerID=8YFLogxK
Authors: Tang, Jie-Yinn, Er, Chen-Chen, Kong, Xin-Ying, Ng, Boon-Junn, Chew, Yi-Hao, Tan, Lling-Lling, Mohamed, Abdul Rahman, Chai, Siang-Piao
Superior Title: Tang , J-Y , Er , C-C , Kong , X-Y , Ng , B-J , Chew , Y-H , Tan , L-L , Mohamed , A R & Chai , S-P 2023 , ' Two-dimensional interface engineering of g-C 3 N 4 /g-C 3 N 4 nanohybrid : Synergy between isotype and p-n heterojunctions for highly efficient photocatalytic CO 2 reduction ' , Chemical Engineering Journal , vol. 466 , 143287 . https://doi.org/10.1016/j.cej.2023.143287
Subject Terms: Density functional theory, Graphitic carbon nitride, Isotype heterojunction, p-n heterojunction, Photocatalytic CO reduction, Two-dimensional interface engineering
File Description: application/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: Hegedüsová, Lea, KuteI', Rastislav, Medved', Miroslav, Pašteka, Lukáš Félix, Cigáň, Marek, Budzák, Šimon
Superior Title: Hegedüsová , L , KuteI' , R , Medved' , M , Pašteka , L F , Cigáň , M & Budzák , Š 2023 , ' Thermal isomerization of phenylazoindoles : Inversion or rotation? That is the question ' , International Journal of Quantum Chemistry , vol. 123 , no. 24 , e27120 . https://doi.org/10.1002/qua.27120
Subject Terms: azoindoles, correlation energy, density functional theory, multireference methods, thermal isomerization
File Description: application/pdf
Availability:
https://doi.org/10.1002/qua.27120
https://hdl.handle.net/11370/510b4078-e0d7-4b94-9062-a6ac54fcbc03
https://research.rug.nl/en/publications/510b4078-e0d7-4b94-9062-a6ac54fcbc03
https://pure.rug.nl/ws/files/829640154/Int_J_of_Quantum_Chemistry_-_2023_-_Heged_sov_-_Thermal_isomerization_of_phenylazoindoles_Inversion_or_rotation_That_is.pdf
http://www.scopus.com/inward/record.url?scp=85151476454&partnerID=8YFLogxK
Authors: Svaneborg, Jakob Kjærulff, Lorentzen, Aleksander Bach, Gao, Fei, Jauho, Antti-Pekka, Brandbyge, Mads
Superior Title: Svaneborg , J K , Lorentzen , A B , Gao , F , Jauho , A-P & Brandbyge , M 2023 , ' Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses ' , Frontiers in Physics , vol. 11 , 1237383 . https://doi.org/10.3389/fphy.2023.1237383
Subject Terms: THz spin-electronics, Time-dependent transport, Graphene magnetism, Non-equilibrium Green’s functions, Wigner representation, Density functional theory–non-equilibrium Green’s function
File Description: application/pdf