Authors: Au-Yeung, Kwan Ho, Sarkar, Suchetana, Kühne, Tim, Aiboudi, Oumaima, Ryndyk, Dmitry A., Robles, Roberto, Lorente, Nicolas, Lissel, Franziska, Joachim, Christian, Moresco, Francesca
Subject Terms: density functional theory, inelastic tunneling electrons, molecular manipulation, molecule rotor, nanocar, scanning tunneling microscopy
Relation: ACS nano; ACS Nano 17 (3): 3128-3134 (2023-02-14); http://hdl.handle.net/11420/15057; 2-s2.0-85146380250
Availability: http://hdl.handle.net/11420/15057
Authors: Ahmed, Doaa, Kızılaslan, Abdulkadir, Çelik, Mustafa, Vonbun-Feldbauer, Gregor, Cetinkaya, Tuğrul
Subject Terms: Density functional theory (DFT), Ionic diffusion, Li Al Ti (PO ) 1.3 0.3 1.7 4 3, Solid electrolyte, Sulfur doping
Relation: Electrochimica acta; Electrochimica Acta 463: 142872 (2023-09-20); https://hdl.handle.net/11420/42411; 2-s2.0-85165225903
Authors: Kirschner, Johannes, Mayr-Schmölzer, Wernfried, Bernardi, Johannes, Gaschl, Robert, Schwarz, Sabine, Simson, Clemens, Vonbun-Feldbauer, Gregor, Eisenmenger-Sittner, Christoph
Subject Terms: Alloy synthesis, Cluster expansion, Crystallography, Density functional theory, Magnetron sputtering, Multi principal element alloys
Relation: Acta materialia; Acta Materialia 224: 117510 (2022-02-01); http://hdl.handle.net/11420/11344; 2-s2.0-85120914825
Availability: http://hdl.handle.net/11420/11344
Authors: Shchur, Yaroslav, Beltramo, Guillermo, Andrushchak, Anatoliy, Vitusevich, Svetlana, Huber, Patrick, Adamiv, Volodymyr, Teslyuk, Ihor, Boichuk, Nazarii, Kityk, Andriy V.
Subject Terms: Ba(NO ) 3 2, Confinement effect, Density functional theory, Phonon, Porous SiO 2, Raman scattering, X-ray diffraction, 530: Physik
Relation: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; SFB 986: Teilprojekt C10 - Photonische Metamaterialien mit anpassbarer und schaltbarer Anisotropie durch Funktionalisierung von porösen Festkörpern mit Flüssigkristallen; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 275: 121157 (2022-07-05); http://hdl.handle.net/11420/12111; 2-s2.0-85126611247
Availability: http://hdl.handle.net/11420/12111
Subject Terms: Chemical interface damping, Density functional theory, Hot electron, Hot hole, Nanoporous gold, Photoelectrocatalysis, Surface-enhanced Raman spectroscopy, 600: Technik, 620: Ingenieurwissenschaften
File Description: application/pdf
Relation: ACS nano; SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen; SFB 986: Teilprojekt B10 - Funktionalisierung von hierarchischen nanoporösen Metallen durch aktive organische Filme; SFB 986: Teilprojekt C9 - Lochemission aus anpassbaren metallischen Metamaterialien; ACS Nano 15 (2): 3188-3200 (2021-02-23); http://hdl.handle.net/11420/9342; 2-s2.0-85100661093
Authors: Shchur, Yaroslav, Kityk, Andriy V., Strelchuk, Viktor V., Nikolenko, Andrii S., Andrushchak, Nazariy A., Huber, Patrick, Andrushchak, Anatoliy
Subject Terms: Confinement effect, Density functional theory, KH PO 2 4, Phonon, Porous SiO 2, Raman scattering, 000: Allgemeines, Wissenschaft
Relation: Journal of alloys and compounds; SFB 986: Teilprojekt C10 - Photonische Metamaterialien mit anpassbarer und schaltbarer Anisotropie durch Funktionalisierung von porösen Festkörpern mit Flüssigkristallen; Journal of Alloys and Compounds 868: 159177 (2021-07-05); http://hdl.handle.net/11420/8987; 2-s2.0-85101080230
Availability: http://hdl.handle.net/11420/8987
Authors: Würger, Tim, Feiler, Christian, Vonbun-Feldbauer, Gregor, Zheludkevich, Mikhail L., Meißner, Robert
Subject Terms: Computational chemistry, Corrosion, density functional theory, Electrochemistry, Materials chemistry, 540: Chemie
File Description: application/pdf
Relation: Scientific reports; GRK 2462: Teilprojekt A5 Infusion amorpher/hierarchischer Kohlenstoffe; SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen; GRK 2462: Teilprojekt B1 Selbstdiffusion und Transport von molekularen Flüssigkeiten in granularen Packungen aus mesoporösen Silikat- und Aerogel-Pulvern; Publikationsfonds 2020; Scientific Reports 10 (1): 15006 (2020-12-01); http://hdl.handle.net/11420/7391; 2-s2.0-85090941235
Authors: Feiler, Christian, Mei, Di, Vaghefinazari, Bahram, Würger, Tim, Meißner, Robert, Luthringer-Feyerabend, Bérengère J.C., Winkler, David A., Zheludkevich, Mikhail L., Lamaka, Sviatlana V.
Subject Terms: Corrosion modulators, Density functional theory, Magnesium, QSPR, 600: Technik
File Description: application/pdf
Relation: Corrosion science; SFB 986: Teilprojekt A8 - Molekulardynamische Simulation der Selbstassemblierung von polymerbeschichteten keramischen Nanopartikeln; Corrosion Science (163): 108245 (2020-02-01); http://hdl.handle.net/11420/4682; 2-s2.0-85075482700
Subject Terms: density functional theory, 530: Physik
Time: 530
File Description: application/pdf
Relation: European physical journal special topics; European Physical Journal: Special Topics 11 (226): 2591-2613 (2017); https://tubdok.tub.tuhh.de/handle/11420/2012; urn:nbn:de:gbv:830-882.026387; 11420/2012; 2-s2.0-85021731207
Authors: He, Jia, Shen, Yongli, Yang, Mingzhu, Zhang, Haixia, Deng, Qibo, Ding, Yi
Subject Terms: chemo-mechanical coupling, CO-poisoned surface, CO-poisoning effect, density functional theory, hydrogen adsorption energy, tensile strain, 530: Physik
Relation: Journal of catalysis; Journal of Catalysis (350): 212-217 (2017); http://hdl.handle.net/11420/4655; 2-s2.0-85018264330
Availability: http://hdl.handle.net/11420/4655
Subject Terms: surface excess elastic parameters, surface lamé constants, nanoelasticity, nanowire, density functional theory, 620: Ingenieurwissenschaften
Time: 620
File Description: application/pdf
Relation: Acta materialia; SFB 986: Teilprojekt B2 - Feste und leichte Hybridwerkstoffe auf Basis nanoporöser Metalle; Acta Materialia (124): 468-477 (2017); http://tubdok.tub.tuhh.de/handle/11420/1640; urn:nbn:de:gbv:830-88220650; 11420/1640; 2-s2.0-84995947124
Authors: Elsner, Beatrix A. M., Müller, Stefan
Subject Terms: cleavage, density functional theory (DFT), localization, size effects, uniaxial tension, 500: Naturwissenschaften
Relation: Journal of physics. Condensed matter; SFB 986: Teilprojekt B03; Journal of Physics Condensed Matter 34 (27): 345002 (2015); http://hdl.handle.net/11420/6487; 2-s2.0-84939442964
Availability: http://hdl.handle.net/11420/6487
Authors: Schwarz, Florian, Kastlunger, Georg, Lissel, Franziska, Riel, Heike, Venkatesan, Koushik, Berke, Heinz, Stadler, Robert, Lörtscher, Emanuel Marc
Subject Terms: Break-Junctions, Density Functional Theory, Electronic Transport, Molecular Wire, Organometallic Compounds, Single-Molecule Junctions
Relation: Nano letters; Nano Letters 14 (10): 5932-5940 (2014-10-08); http://hdl.handle.net/11420/15189; 2-s2.0-84907861806
Availability: http://hdl.handle.net/11420/15189
Authors: Sellschopp, Kai
Contributors: Müller, Stefan
Subject Terms: hybrid material, Atomistic simulations, Adsorption, density functional theory (DFT), interface effects, 600: Technik, 620: Ingenieurwissenschaften
File Description: application/pdf
Relation: SFB 986: Teilprojekt A04 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen; Dr. Hut 978-3-8439-4885-2: (2021); http://hdl.handle.net/11420/10407
Authors: Keil, Frerich J.
Subject Terms: Carbon nanotubes, Chemisorption, Density functional theory, Dusty gas model, Effective medium theory, Kinetic Monte Carlo, 540: Chemie
Relation: Modeling and simulation of heterogeneous catalytic reactions : from the molecular process to the technical system / ed. by Olaf Deutschmann. - Weinheim, 2012. - ISBN 978-3-527-32120-9. - Seite 149-186 (2012); http://hdl.handle.net/11420/11796; 2-s2.0-84882156582
Availability: http://hdl.handle.net/11420/11796
Authors: Hoppe, Sandra
Contributors: Müller, Stefan
Subject Terms: Atomistic simulations, Density functional theory, Materials Science, Surface Properties, Nanoporous gold, 600: Technik, 620: Ingenieurwissenschaften
File Description: application/pdf
Relation: Technische Universität Hamburg (2020); http://hdl.handle.net/11420/7415
Authors: Hansen, Niels
Contributors: Keil, Frerich J.
Subject Terms: Katalyse, Zeolithe, Diffusion, Alkylierung, Dichtefunktionaltheorie, catalysis, zeolites, alkylation, density functional theory, 35.11:Quantenchemie, chemische Bindung, 58.14:Chemische Reaktionstechnik, 35.17:Katalyse, Zeolith, Dichtefunktionalformalismus, 35.11, 35.17, 58.14
Time: 500
File Description: application/pdf
Relation: 635377632; http://tubdok.tub.tuhh.de/handle/11420/854; urn:nbn:de:gbv:830-tubdok-9419; 11420/854; 930768638
Authors: Heyden, Andreas
Contributors: Keil, Frerich J.
Subject Terms: nitrous oxide, decomposition, iron zeolite catalyst, density functional theory, 35.17:Katalyse, 35.11:Quantenchemie, chemische Bindung, 58.14:Chemische Reaktionstechnik, Stickstoffoxide, Zerfall, Zeolith ZSM5, Dichtefunktionalformalismus, 35.11, 35.17, 58.14
Time: 660
File Description: application/pdf
Relation: http://tubdok.tub.tuhh.de/handle/11420/72; urn:nbn:de:gbv:830-opus-1253; 11420/72; 930768185