Authors: Bathen, Marianne, id_orcid:0 000-0002-6269-3530, Kumar, Piyush, Ghezellou, Misagh, Belanche Guadas, Manuel, id_orcid:0 000-0002-1101-9554, Vines, Lasse, Ul-Hassan, Jawad, Grossner, Ulrike, id_orcid:0 000-0002-2495-8550
Superior Title: Materials Science in Semiconductor Processing, 177
Subject Terms: Silicon carbide, Acceptor dopants, Electrically active defects, Minority carrier transient spectroscopy, Density functional theory
File Description: application/application/pdf
Superior Title: Physical Review Research, 5 (4)
Subject Terms: Dark matter, Graphene, Dark matter detectors, Density functional theory
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/001128814900005; info:eu-repo/grantAgreement/EC/H2020/810451; http://hdl.handle.net/20.500.11850/651376
Authors: Tsounis, Constantine, Kumar, Priyank V., Masood, Hassan, Kulkarni, Rutvij Pankaj, Gautam, Gopalakrishnan Sai, Müller, Christoph R., Amal, Rose, Kuznetsov, Denis, id_orcid:0 000-0002-6925-2367
Superior Title: Angewandte Chemie. International Edition, 62 (4)
Subject Terms: Density Functional Theory, Electrocatalysis, MXene, Pourbaix Diagram, Stability
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000892038400001; info:eu-repo/grantAgreement/SNF/NCCR (NFS)/180544; info:eu-repo/grantAgreement/SNF/Projekte MINT/196943; http://hdl.handle.net/20.500.11850/588475
Authors: Krieger, Jonas, id_orcid:0 000-0003-3337-5530, Tay, Daniel, Rusinov, Igor P., Barua, Sourabh, Biswas, Pabitra K., Korosec, Lukas, Prokscha, Thomas, Schmitt, Thorsten, Schröter, Niels B.M., Shang, Tian, Shiroka, Toni, Suter, Andreas, Balakrishnan, Geetha, Chulkov, Evgueni V., Strocov, Vladimir N., Salman, Zaher
Superior Title: Physical Review Materials, 7 (4)
Subject Terms: Electronic structure, Impurities, Magnetism, Transition metal dichalcogenides, Angle-resolved photoemission spectroscopy, Density functional theory, Muon spin relaxation & rotation, Nuclear magnetic resonance
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/001026794300001; http://hdl.handle.net/20.500.11850/612911
Authors: Lojewski, Tobias, Elhanoty, Mohamed F., Le Guyader, Loïc, Grånäs, Oscar, Agarwal, Naman, Boeglin, Christine, Carley, Robert, Castoldi, Andrea, David, Christian, Deiter, Carsten, Döring, Florian, Engel, RobinY, Erdinger, Florian, Fangohr, Hans, Fiorini, Carlo, Fischer, Peter, Gerasimova, Natalia, Gort, Rafael, deGroot, Frank, Hansen, Karsten, Lambert, Charles-Henri, Stamm, Christian, id_orcid:0 000-0001-5611-9084
Superior Title: Materials Research Letters, 11 (8)
Subject Terms: Ferromagnetism, local correlations, ultrafast dynamics, time-resolved x-ray absorption spectroscopy, time-dependent density functional theory
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000986736800001; http://hdl.handle.net/20.500.11850/614971
Authors: Niemeyer, Niklas, Eschenbach, Patrick, Bensberg, Moritz, id_orcid:0 000-0002-3479-4772, Tölle, Johannes, Hellmann, Lars, Lampe, Lukas, Massolle, Anja, Rikus, Anton, Schnieders, David, Unsleber, Jan Patrick, id_orcid:0 000-0003-3465-5788, Neugebauer, Johannes
Superior Title: Wiley Interdisciplinary Reviews. Computational Molecular Science, 13 (3)
Subject Terms: density-based embedding, frozen density embedding, subsystem density functional theory, QM/QM hybrid methods, wavefunction/DFT embedding
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000893389700001; http://hdl.handle.net/20.500.11850/589554
Authors: Pablo‐García, Sergio, Sabadell-Rendón, Albert, Saadun, Ali J., Morandi, Santiago, Pérez-Ramírez, Javier, López, Núria
Superior Title: ACS Catalysis, 12 (2)
Subject Terms: Kinetics, statistical learning, microkinetics, Density Functional Theory, activity, selectivity, descriptors
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000743200400001; http://hdl.handle.net/20.500.11850/531001
Authors: Landuyt, Annelies, Kumar, Priyank V., Yuwono, Jodie A., Bork, Alexander H., Donat, Felix, id_orcid:0 000-0002-3940-9183, Abdala, Paula M., Müller, Christoph R.
Superior Title: JACS Au, 2 (12)
Subject Terms: CO2 capture, MgO sorbents, O-18 isotope labeling, density functional theory (DFT), Raman spectroscopy, molten salts
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000892635200001; info:eu-repo/grantAgreement/EC/H2020/819573; http://hdl.handle.net/20.500.11850/589588
Authors: Bathen, Marianne, id_orcid:0 000-0002-6269-3530, Lew, Christopher T.-K., Woerle, Judith, id_orcid:0 000-0001-6363-0315, Dorfer, Christian, Grossner, Ulrike, id_orcid:0 000-0002-2495-8550, Castelletto, Stefania, Johnson, Brett C.
Superior Title: Journal of Applied Physics, 131 (14)
Subject Terms: Quantum information, Deep level transient spectroscopy, Field effect transistors, Electron paramagnetic resonance spectroscopy, Electrically detected magnetic resonance, Power electronics, Density functional theory, Optically detected magnetic resonance
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000790493200008; http://hdl.handle.net/20.500.11850/547205
Superior Title: Physical Review Research, 4 (3)
Subject Terms: Ferromagnetism, Magnetic anisotropy, Alloys, Ferromagnets, Density functional theory
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000860363800002; http://hdl.handle.net/20.500.11850/575020
Superior Title: Solid-State Electronics, 197
Subject Terms: Quantum transport, Van der Waals heterostructure, Density functional theory, Optoelectronic device, Photodetector, Bulk photovoltaic effect
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000869451500001; info:eu-repo/grantAgreement/EC/H2020/885893; http://hdl.handle.net/20.500.11850/574115
Superior Title: PLoS ONE, 17 (8)
Subject Terms: Decision theory, Decision making, Random walk, Particle spin, Quantum interference, Probability distribution, Density functional theory, Quantum state
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000943102300026; http://hdl.handle.net/20.500.11850/569963
Authors: Xing, Yunhua, id_orcid:0 000-0002-8741-6337, Yazdani, Nuri, id_orcid:0 000-0001-6593-7601, Lin, Weyde M.M., Yarema, Maksym, id_orcid:0 000-0002-2006-2466, Zahn, Raphael, id_orcid:0 000-0003-0223-0697, Wood, Vanessa, id_orcid:0 000-0001-6435-0227
Superior Title: ACS Applied Electronic Materials, 4 (2)
Subject Terms: nanocrystals, PbS, positional and energetic disorder, deep electronic trap state, charge transport, time-of-flight (ToF), density functional theory (DFT), kinetic Monte Carlo (KMC) simulation
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000766245800010; info:eu-repo/grantAgreement/SNF/Projekte MINT/175889; info:eu-repo/grantAgreement/SNF/Ambizione/161249; http://hdl.handle.net/20.500.11850/536722
Authors: Csizi, Katja-Sophia, Eckert, Lina, Brunken, Christoph, Hofstetter, Thomas B., Reiher, Markus, id_orcid:0 000-0002-9508-1565
Superior Title: Chemistry - A European Journal, 28 (16)
Subject Terms: Rieske dioxygenases, metalloenzymes, bioinorganic chemistry, density functional theory, ab initio calculations
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000761127400001; http://hdl.handle.net/20.500.11850/536182
Authors: Kunhi Mohamed, Aslam, Bouibes, Amine, Bauchy, Mathieu, Casar, Ziga
Superior Title: RILEM Technical Letters, 7
Subject Terms: Cement, Molecular dynamics, Density functional theory, Reactive molecular dynamics, Simulations
File Description: application/application/pdf
Authors: Bellini, Valerio, Rusponi, Stefano, Kolorenč, Jindřich, Mahatha, Sanjoy K., Valbuena, Miguel Angel, Persichetti, Luca, Pivetta, Marina, Sorokin, Boris, V, Merk, Darius, Reynaud, Sébastien, Sblendorio, Dante, Stepanow, Sebastian, id_orcid:0 000-0002-4090-6574, Nistor, Corneliu, Gargiani, Pierluigi, Betto, Davide, Mugarza, Aitor, Gambardella, Pietro, Brune, Harald, Carbone, Carlo, Barla, Alessandro
Superior Title: ACS Nano, 16 (7)
Subject Terms: Slow magnetic relaxation, single atom magnets, X-ray magnetic circular dichroism, density functional theory, perovskite oxides
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000826750700001; http://hdl.handle.net/20.500.11850/559687
Subject Terms: quantum transport, van der Waals heterostructure, density functional theory, optoelectronic device, photodetector
File Description: application/application/pdf
Relation: info:eu-repo/grantAgreement/EC/H2020/885893; http://hdl.handle.net/20.500.11850/555746
Authors: Petralanda, Urko, Biffi, Giulia, Boehme, Simon C., Baranov, Dmitry, Krahne, Roman, Manna, Liberato, Infante, Ivan
Superior Title: Nano Letters, 21 (20)
Subject Terms: Density Functional Theory, Green Emission, Nonradiative Quenching, Molecular Dynamics
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000713060900012; http://hdl.handle.net/20.500.11850/519153
Superior Title: Molecules, 26 (6)
Subject Terms: Microsolvation, Implicit-explicit salvation, Density functional theory, Molecular dynamics, Grid inhomogeneous solvation theory, Bulk phase
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000645385800001; http://hdl.handle.net/20.500.11850/478959
Authors: Fang, Wei, Chen, Jie, id_orcid:0 000-0001-9089-8587, Pedevilla, Phillipp, Li, Xin-Zheng, Richardson, Jeremy O., Michaelides, Angelos
Superior Title: Nature Communications, 11
Subject Terms: Surface chemistry, Reaction mechanism, Tunnelling, Density functional theory, info:eu-repo/classification/ddc/540, Chemistry
File Description: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000564274500006; info:eu-repo/grantAgreement/SNF/Projekte MINT/175696; http://hdl.handle.net/20.500.11850/408255