Authors: Bolano Losada, Iria
Subject Terms: Theoretical Chemistry, density functional theory, earth-abundant, molecular dynamics, quantum chemistry, photosensitizer, photophysics, photochemistry, solar fuels, solar energy conversion, transition metal complexes
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Relation: https://lup.lub.lu.se/record/1d0ef96d-a456-4a4a-9280-332a724ed290; urn:isbn:978-91-8096-028-1; urn:isbn:978-91-8096-029-8; https://portal.research.lu.se/files/177508942/thesis_IBL.pdf
Authors: Music, Denis, Krause, Andreas, Olsson, Pär
Superior Title: Crystals; 11(2), no 217 (2021) ; ISSN: 2073-4352
Subject Terms: Physical Sciences, Condensed Matter Physics, NbO2, thin films, sputtering, density functional theory, electrical properties, thermal properties, mechanical properties
Relation: https://lup.lub.lu.se/record/cdae942d-5a4e-47a1-adb8-edf4263a2ecf; http://dx.doi.org/10.3390/cryst11020217; scopus:85102117044
Authors: Nafday, Dhani, Richter, Christine, Heckmann, Olivier, Wang, Weimin, Mariot, Jean Michel, Djukic, Uros, Vobornik, Ivana, Lefevre, Patrick, Taleb-Ibrahimi, Amina, Bertran, Franco̧is, Rault, Julien, Nicolaï, Laurent, Ong, Chin Shen, Thunström, Patrik, Hricovini, Karol, Minár, Ján, Di Marco, Igor
Superior Title: Applied Surface Science; 611, no 155436 (2023) ; ISSN: 0169-4332
Subject Terms: Condensed Matter Physics, Bi nanolines, Density-functional theory, InAs surface, Photoemission spectroscopy, Self-assembly
Relation: https://lup.lub.lu.se/record/fa242c23-9ec0-4d2f-8cfb-b3d0c8d8bf47; http://dx.doi.org/10.1016/j.apsusc.2022.155436; scopus:85141749528
Authors: Örnek, Cem, Zhang, Fan, Larsson, Alfred, Mansoor, Mubashir, Harlow, Gary S., Kroll, Robin, Carlà, Francesco, Hussain, Hadeel, Engelberg, Dirk L., Derin, Bora, Pan, Jinshan
Superior Title: Applied Surface Science; 628, no 157364 (2023) ; ISSN: 0169-4332
Subject Terms: Condensed Matter Physics, Ab-initio density-functional theory, Cathodic polarization, FactSage thermodynamics, Hydrogen embrittlement, Passive film, Super duplex stainless steel
Relation: https://lup.lub.lu.se/record/eb8fe264-2028-4b2a-9e32-7fae18b0200c; http://dx.doi.org/10.1016/j.apsusc.2023.157364; scopus:85154018679
Authors: Örnek, Cem, Mansoor, Mubashir, Larsson, Alfred, Zhang, Fan, Harlow, Gary S., Kroll, Robin, Carlà, Francesco, Hussain, Hadeel, Derin, Bora, Kivisäkk, Ulf, Engelberg, Dirk L., Lundgren, Edvin, Pan, Jinshan
Superior Title: Corrosion Science; 217, no 111140 (2023) ; ISSN: 0010-938X
Subject Terms: Metallurgy and Metallic Materials, Density-functional theory, FactSage, High-energy X-ray diffraction, Hydride, Hydrogen embrittlement, Super duplex stainless steel
Relation: https://lup.lub.lu.se/record/4d6657bd-b4f6-4e00-98e2-54782ea2e1e1; http://dx.doi.org/10.1016/j.corsci.2023.111140; scopus:85151237093
Authors: Gericke, Sabrina M., Kauppinen, Minttu M., Wagner, Margareta, Riva, Michele, Franceschi, Giada, Posada-Borbón, Alvaro, Rämisch, Lisa, Pfaff, Sebastian, Rheinfrank, Erik, Imre, Alexander M., Preobrajenski, Alexei B., Appelfeller, Stephan, Blomberg, Sara, Merte, Lindsay R., Zetterberg, Johan, Diebold, Ulrike, Grönbeck, Henrik, Lundgren, Edvin
Superior Title: ACS Applied Materials and Interfaces; 15(38), pp 45367-45377 (2023) ; ISSN: 1944-8244
Subject Terms: Inorganic Chemistry, CO adsorption, core-level shifts, density functional theory, heterogeneous catalysis, indium oxide, methanol synthesis, X-ray photoelectron spectroscopy
Relation: https://lup.lub.lu.se/record/d4c0f8bf-2f67-42ec-94e8-bba1a7d48448; http://dx.doi.org/10.1021/acsami.3c07166; scopus:85172712712; pmid:37704018
Authors: Lindh, Linnea
Subject Terms: Other Chemistry Topics, tidsupplöst spektroskopi, täthetsfunktionalteori, järn-komplex, färgämne, grätzelsolcell, fotokatalys, elektronöverföringsreaktion, time-resolved spectroscopy, density functional theory, earth-abundant, iron-complex, photosensitiser, dye-sensitised solar cell, photocatalysis, electron transfer
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Relation: https://lup.lub.lu.se/record/d35a7e5f-4da1-48c9-a566-d74f2bac3430; urn:isbn:978-91-7422-976-9; urn:isbn:978-91-7422-977-6; https://portal.research.lu.se/files/158233839/Linnea_Lindh_WEBB.pdf
Authors: Mirzai, Amin, Ahadi, Aylin, Melin, Solveig
Subject Terms: Atom and Molecular Physics and Optics, density functional theory calculations, Tetragonal, Photoelastic constants, Refractive index, Optical path differences (OPD)
Relation: https://lup.lub.lu.se/record/9caf4813-58dc-483d-8063-4c0681833409; http://dx.doi.org/10.23967/eccomas.2022.220; scopus:85146947499
Authors: Cao, Lili, Caldararu, Octav, Rosenzweig, Amy C., Ryde, Ulf
Superior Title: Angewandte Chemie - International Edition; 57(1), pp 162-166 (2018) ; ISSN: 1433-7851
Subject Terms: Theoretical Chemistry, copper, density functional theory, particulate methane monooxygenase, quantum refinement
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Relation: https://lup.lub.lu.se/record/dbd56fa0-8972-4cc4-8d12-4575729eb36b; http://dx.doi.org/10.1002/anie.201708977; https://portal.research.lu.se/files/42439651/227_pmmo_angew.pdf; pmid:29164769; scopus:85039050887
Authors: Zhang, Chu, Wang, Baochang, Hellman, Anders, Shipilin, Mikhail, Schaefer, Andreas, Merte, Lindsay R., Blomberg, Sara, Wang, Xueting, Carlsson, Per Anders, Lundgren, Edvin, Weissenrieder, Jonas, Resta, Andrea, Mikkelsen, Anders, Andersen, Jesper N., Gustafson, Johan
Superior Title: Surface Science; 715, no 121928 (2022) ; ISSN: 0039-6028
Subject Terms: Inorganic Chemistry, Condensed Matter Physics, Catalysis, CO Oxidation, Density functional theory, Rhodium, Steps, X-Ray photoelectron spectroscopy
Relation: https://lup.lub.lu.se/record/28614618-8b5a-4085-b7b1-7625397f8df2; http://dx.doi.org/10.1016/j.susc.2021.121928; scopus:85115890290
Authors: Phung, Nga, Mattoni, Alessandro, Smith, Joel A., Skroblin, Dieter, Köbler, Hans, Choubrac, Leo, Breternitz, Joachim, Li, Jinzhao, Unold, Thomas, Schorr, Susan, Gollwitzer, Christian, Scheblykin, Ivan G., Unger, Eva L., Saliba, Michael, Meloni, Simone, Abate, Antonio, Merdasa, Aboma
Superior Title: Joule; 6(9), pp 2152-2174 (2022) ; ISSN: 2542-4351
Subject Terms: Physical Chemistry, concentration PV, defect chemistry, defect recovery, density functional theory, halide perovskite, molecular dynamic simulation, photoluminescence, photoprotection, photostability, thermal imaging
Relation: https://lup.lub.lu.se/record/4389270e-fb22-4b91-b515-64744d999518; http://dx.doi.org/10.1016/j.joule.2022.06.029; scopus:85136747050
Authors: Dong, Geng, Ryde, Ulf
Superior Title: Journal of Inorganic Biochemistry; 171, pp 45-51 (2017) ; ISSN: 0162-0134
Subject Terms: Biochemistry and Molecular Biology, Arsenate oxidase, Density-functional theory, DMSO reductase, Ligand variation, Mo oxygen-atom-transfer proteins
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Relation: https://lup.lub.lu.se/record/928fc34d-7f19-46b6-8a69-d1dc5d9e52b3; http://dx.doi.org/10.1016/j.jinorgbio.2017.03.004; https://portal.research.lu.se/files/42439905/219_dmsor_prot_lig.pdf; scopus:85016410761; pmid:28364618; wos:000402581000006
Authors: Hedegård, Erik, Ryde, Ulf
Superior Title: Journal of Biological Inorganic Chemistry; (2017) ; ISSN: 0949-8257
Subject Terms: Chemical Sciences, Lytic polysaccharide monooxygenase, Density functional theory, Reaction mechanism, Computational chemistry
Relation: https://lup.lub.lu.se/record/37a5d70f-389f-41cf-8664-2c57fd6b40c3; http://dx.doi.org/10.1007/s00775-017-1480-1; scopus:85023202713; pmid:28698982; wos:000411902700004
Superior Title: Nanoscale; 7(41), pp 17387-17396 (2015) ; ISSN: 2040-3372
Subject Terms: Physical Sciences, Thermodynamic modelling, CALPHAD, Density Functional Theory, Size-dependent phase diagram, In-Sb
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Relation: https://lup.lub.lu.se/record/8081974; http://dx.doi.org/10.1039/c5nr04014k; https://portal.research.lu.se/files/2110395/8081981.pdf; pmid:26440811; wos:000363181600027; scopus:84945157586
Authors: Haddadi, Sara, Woodward, Clifford E., Forsman, Jan
Superior Title: Fluid Phase Equilibria; 540, no 112983 (2021) ; ISSN: 0378-3812
Subject Terms: Theoretical Chemistry, Capillary Induced Phase Separation, Classical Density Functional Theory, Lower Critical Solution Temperature, Supercritical
Relation: https://lup.lub.lu.se/record/65f19b89-67ce-4a9e-abe8-ae616921060e; http://dx.doi.org/10.1016/j.fluid.2021.112983; scopus:85104317864
Authors: Lantz, Victor, Abiri, Najmeh, Carlsson, Gillis, Pistol, Mats Erik
Superior Title: International Journal of Quantum Chemistry; 121(9) (2021) ; ISSN: 0020-7608
Subject Terms: Theoretical Chemistry, Condensed Matter Physics, deep learning, density functional theory, inverse problems, quantum mechanics
Relation: https://lup.lub.lu.se/record/4e1d90f0-d1b8-4ff9-8fbc-42fef773fd78; http://dx.doi.org/10.1002/qua.26599; scopus:85098444491
Authors: Zhang, Fengying, Liu, Yuchen, Wei, Shiqian, Chen, Junsheng, Zhou, Ying, He, Rongxing, Pullerits, Tõnu, Zheng, Kaibo
Superior Title: SCIENCE CHINA Materials; 64(6), pp 1418-1426 (2021) ; ISSN: 2095-8226
Subject Terms: Physical Chemistry, Condensed Matter Physics, absorption cross-section, density functional theory, multiple morphologies, radiative recombination, transient absorption spectroscopy
Relation: https://lup.lub.lu.se/record/10153387-0b11-48ca-9bcc-81496e815308; http://dx.doi.org/10.1007/s40843-020-1555-1; scopus:85100199299
Authors: Mirzai, Amin, Ahadi, Aylin, Melin, Solveig, Olsson, P. A.T.
Superior Title: Mechanics of Materials; 154, no 103739 (2021) ; ISSN: 0167-6636
Subject Terms: Metallurgy and Metallic Materials, Debye temperature, Density functional theory, Elastic moduli, Heat capacity, Monoclinic, Rare-earth doping
Relation: https://lup.lub.lu.se/record/8dbb7f8a-21a8-4552-9194-4174d4970a60; http://dx.doi.org/10.1016/j.mechmat.2020.103739; scopus:85098786940
Authors: Torbjörnsson, Magne, Ryde, Ulf
Superior Title: Electronic Structure; 3(3), no 034005 (2021) ; ISSN: 2516-1075
Subject Terms: Theoretical Chemistry, Density functional theory, Dispersion, Hartree-Fock exchange, Nitrogenase models, Thermal corrections
Relation: https://lup.lub.lu.se/record/2648b4cc-77d6-4b2f-a575-3cdb22aa699c; http://dx.doi.org/10.1088/2516-1075/ac1a63; scopus:85115448968
Authors: Jensen, Kasper P., Rydberg, Patrik, Heimdal, Jimmy, Ryde, Ulf
Contributors: Morokuma, K., Musaev, J
Subject Terms: Theoretical Chemistry, QM/MM, coenzyme F430, coenzyme B12, chlorophyll, haem, density functional theory
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Relation: https://lup.lub.lu.se/record/995598; https://portal.research.lu.se/files/136746834/103_tetrapyrrole_review.pdf