Authors: Matee Ullah (Department of Lithospheric Research, Faculty of Earth Sciences, Geography and Astronomy, University of Vienna), Urs Klötzli (Department of Lithospheric Research, Faculty of Earth Sciences, Geography and Astronomy, University of Vienna), Bilal Wadood (Department of Geology, Faculty of Earth Sciences, Geography and Astronomy, University of Vienna), Muhammad Khubab (Department of Geology, Faculty of Earth Sciences, Geography and Astronomy, University of Vienna), Fakhrul Islam (Department of Geology, Khushal Khan Khattak University, Pakistan), Kamran Shehzad (Department of Geology, Khushal Khan Khattak University, Pakistan), Rafique Ahmad (Department of Geology, Bacha Khan University, Pakistan)
Superior Title: Chemical Geology ; issn:0009-2541
Subject Terms: Thermochronology, Petrochronology, Geochronology, Diffusion, Closure temperature, Density functional theory
File Description: application/pdf
Relation: hdl:11353/10.2036392; https://phaidra.univie.ac.at/o:2036392
Authors: Jin Wen (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna), Meifang Zhu (State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, College of Materials Science and Engineering, Donghua University), Leticia González (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna)
Superior Title: Chemistry ; issn:2624-8549
Subject Terms: helix inversion, transition state, density functional theory, Gibbs free energy, QM/MM, molecular dynamics, umbrella sampling, radial distribution function
File Description: application/pdf
Relation: hdl:11353/10.1661597; https://phaidra.univie.ac.at/o:1661597
Authors: Zeeshan Muhammad (Center for Computational Material Science, University of Malakand), Peitao Liu (Computational Materials Physics, Faculty of Physics, University of Vienna), Rashid Ahmad (Center for Computational Material Science, University of Malakand), Saeid Jalali-Asadabadi (Department of Physics, Faculty of Physics, University of Isfahan (UI)), Cesare Franchini (Computational Materials Physics, Faculty of Physics, University of Vienna), Iftikhar Ahmad (Center for Computational Material Science, University of Malakand)
Superior Title: AIP Advances ; issn:2158-3226
Subject Terms: Density functional theory, Spin-orbit interactions, Excitons, Phase transitions, Electronic band structure, Perovskites, Bethe-Salpeter equation, GW-approximation
File Description: application/pdf
Relation: hdl:11353/10.1659013; https://phaidra.univie.ac.at/o:1659013
Authors: Panukorn Sombut (Institute of Applied Physics, TU Wien), Lena Puntscher (Institute of Applied Physics, TU Wien), Marlene Atzmueller (Institute of Applied Physics, TU Wien), Zdenek Jakub (Institute of Applied Physics, TU Wien), Michele Reticcioli (Computational Materials Physics, Faculty of Physics, University of Vienna), Matthias Meier (Computational Materials Physics, Faculty of Physics, University of Vienna), Gareth S. Parkinson (Institute of Applied Physics, TU Wien), Cesare Franchini (Computational Materials Physics, Faculty of Physics, University of Vienna)
Superior Title: Topics in Catalysis ; issn:1022-5528
Subject Terms: Single-atom catalysis, Density functional theory, Polarons, TiO2(110) surface, Scanning probe microscope
File Description: application/pdf
Relation: hdl:11353/10.1642745; https://phaidra.univie.ac.at/o:1642745
Authors: Khanittha Kerdpol (Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Chulalongkorn University), Rathawat Daengngern (Department of Chemistry, Faculty of Science, King Mongkut’s Institute of Technology Ladkrabang), Chanchai Sattayanon (National Nanotechnology Center (NANOTEC), Thailand), Supawadee Namuangruk (National Nanotechnology Center (NANOTEC), Thailand), Thanyada Rungrotmongkol (Structural and Computational Biology Research Unit, Department of Biochemistry, Chulalongkorn University), Peter Wolschann (Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna), Nawee Kungwan (Department of Chemistry, Faculty of Science, Chiang Mai University), Supot Hannongbua (Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Chulalongkorn University)
Superior Title: Molecules ; issn:1420-3049
Subject Terms: 3-hydroxyflavone (3HF), γ-cyclodextrin (γ-CD), excited-state proton transfer (ESPT), molecular dynamics (MD), density functional theory (DFT)
File Description: application/pdf
Relation: hdl:11353/10.1597658; https://phaidra.univie.ac.at/o:1597658
Authors: Iurii Chubak (Faculty of Physics, University of Vienna), Christos N. Likos (Faculty of Physics, University of Vienna), Sergei A. Egorov (Department of Chemistry, University of Virginia)
Superior Title: The Journal of Physical Chemistry B ; issn:1520-6106
Subject Terms: Density functional theory, Free energy, Monomers, Polymer solutions, Polymers
File Description: application/pdf
Relation: hdl:11353/10.1536440; https://phaidra.univie.ac.at/o:1536440
Authors: Christian Brand (Physics of Nanostructured Materials, Faculty of Physics, University of Vienna), Maxime Debiossac (Physics of Nanostructured Materials, Faculty of Physics, University of Vienna), Toma Susi (Physics of Nanostructured Materials, Faculty of Physics, University of Vienna), François Aguillon (Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay), Jani Kotakoski (Physics of Nanostructured Materials, Faculty of Physics, University of Vienna), Philippe Roncin (Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay), Markus Arndt (Physics of Nanostructured Materials, Faculty of Physics, University of Vienna)
Superior Title: New Journal of Physics ; issn:1367-2630
Subject Terms: matter-wave diffraction, 2D materials, density functional theory, atomic interference
File Description: application/pdf
Relation: isPartOf:https://phaidra.univie.ac.at/o:243553[u:scholar collection]; hdl:11353/10.1169804; https://phaidra.univie.ac.at/o:1169804
Authors: Iurii Chubak (Faculty of Physics, University of Vienna), Emanuele Locatelli (Faculty of Physics, University of Vienna), Christos N. Likos (Faculty of Physics, University of Vienna)
Superior Title: Molecular Physics
Subject Terms: Ring polymers, coarse-graining, density functional theory, confinement, depletion
File Description: application/pdf
Relation: isPartOf:https://phaidra.univie.ac.at/o:243553[u:scholar collection]; hdl:11353/10.937221; https://phaidra.univie.ac.at/o:937221
Authors: Michael Gastegger (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna), Leticia González (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna), Philipp Marquetand (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna)
Superior Title: Monatshefte für Chemie - Chemical Monthly
Subject Terms: Genetic algorithm, Density functional theory, Computational chemistry
File Description: application/pdf
Relation: isPartOf:https://phaidra.univie.ac.at/o:243553[u:scholar collection]; hdl:11353/10.944968; https://phaidra.univie.ac.at/o:944968
Authors: Oppel, Markus
Subject Terms: DFT, Density functional theory
File Description: application/pdf
Relation: hdl:11353/10.317865; https://phaidra.univie.ac.at/o:317865
Availability: https://phaidra.univie.ac.at/o:317865
Authors: Toma Susi (Faculty of Physics, University of Vienna), Markus Kaukonen (Department of Applied Physics, Aalto University School of Science), Paula Havu (Department of Applied Physics, Aalto University School of Science), Mathias P Ljungberg (LOMA, Université Bordeaux 1), Paola Ayala (Faculty of Physics, University of Vienna), Esko I Kauppinen (Department of Applied Physics, Aalto University School of Science)
Superior Title: Beilstein Journal of Nanotechnology
Subject Terms: core level, defects, density functional theory, graphene, X-ray photoelectron spectroscopy
File Description: application/pdf
Relation: isPartOf:https://phaidra.univie.ac.at/o:243553[u:scholar collection]; hdl:11353/10.454129; https://phaidra.univie.ac.at/o:454129
Authors: J D Whitfield (Faculty of Physics, University of Vienna), M-H Yung (Center for Quantum Information, Institute for Interdisciplinary Information Sciences, Tsinghua University), D G Tempel (Department of Chemistry and Chemical Biology, Harvard University), S Boixo (Google), A Aspuru-Guzik (Department of Chemistry and Chemical Biology, Harvard University)
Superior Title: New Journal of Physics
Subject Terms: time-dependent density functional theory, computational complexity, V-representability
File Description: application/pdf
Relation: isPartOf:https://phaidra.univie.ac.at/o:243553[u:scholar collection]; hdl:11353/10.467273; https://phaidra.univie.ac.at/o:467273
Authors: Daryoush Nosraty Alamdary (Faculty of Physics, University of Vienna), Jani Kotakoski (Faculty of Physics, University of Vienna), Toma Susi (Faculty of Physics, University of Vienna)
Superior Title: physica status solidi (b)
Subject Terms: atom manipulation, bond‐order potentials, density functional theory, graphene, silicon, quantum corrals
File Description: application/pdf
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Authors: Giorgio Lanzani (Thule Institute, University of Oulu), Toma Susi (Department of Applied Physics, Aalto University School of Science and Technology), Paola Ayala (Faculty of Physics, University of Vienna), Tao Jiang (Center for Atomic Scale Materials Design, Technical University of Denmark), Albert G. Nasibulin (Department of Applied Physics, Aalto University School of Science and Technology), Thomas Bligaard (Center for Atomic Scale Materials Design, Technical University of Denmark), Thomas Pichler (Faculty of Physics, University of Vienna), Kari Laasonen (Department of Chemistry, University of Oulu), Esko I. Kauppinen (Department of Applied Physics, Aalto University School of Science and Technology)
Superior Title: physica status solidi (b)
Subject Terms: chemical vapour deposition, density functional theory, mechanism, nanoparticle, synthesis
File Description: application/pdf
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Authors: Stefan Riemelmoser (Computational Materials Physics, Faculty of Physics, University of Vienna), Carla Verdi (Computational Materials Physics, Faculty of Physics, University of Vienna), Merzuk Kaltak (VASP Software GmbH), Georg Kresse (Computational Materials Physics, Faculty of Physics, University of Vienna)
Subject Terms: Festkörperphysik, ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Physik, Astronomie (103) -- Physik, Astronomie (1030) -- Festkörperphysik (103009), Computational Chemistry, ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Chemie (104) -- Chemie (1040) -- Computational Chemistry (104027), Machine Learning, ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Informatik (102) -- Informatik (1020) -- Machine Learning (102019), Solid state physics, ÖFOS 2012 -- NATURAL SCIENCES (1) -- Physics, Astronomy (103) -- Physics, Astronomy (1030) -- Solid state physics (103009), ÖFOS 2012 -- NATURAL SCIENCES (1) -- Chemistry (104) -- Chemistry (1040) -- Computational chemistry (104027), ÖFOS 2012 -- NATURAL SCIENCES (1) -- Computer Sciences (102) -- Computer Sciences (1020) -- Machine learning (102019), density functional theory, random-phase approximation
Relation: hdl:11353/10.1675367; https://phaidra.univie.ac.at/o:1675367
Authors: Susi, Toma (University of Vienna)
Subject Terms: density functional theory, first principles modeling, materials science, silicon, dopants, ÖFOS 2012 -- NATURAL SCIENCES (1) -- Physics, Astronomy (103) -- Physics, Astronomy (1030) -- Materials physics (103018), Astronomy (1030) -- Radiation physics (103030), Astronomy (1030) -- Electron microscopy (103042), Astronomy (1030) -- Condensed matter (103015), ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Physik, Astronomie (103) -- Physik, Astronomie (1030) -- Materialphysik (103018), Astronomie (1030) -- Strahlenphysik (103030), Astronomie (1030) -- Elektronenmikroskopie (103042), Astronomie (1030) -- Kondensierte Materie (103015)
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Availability: https://phaidra.univie.ac.at/o:1208825
Authors: Susi, Toma (University of Vienna)
Subject Terms: density functional theory, first principles modeling, materials science, silicon, dopants, ÖFOS 2012 -- NATURAL SCIENCES (1) -- Physics, Astronomy (103) -- Physics, Astronomy (1030) -- Materials physics (103018), Astronomy (1030) -- Radiation physics (103030), Astronomy (1030) -- Electron microscopy (103042), Astronomy (1030) -- Condensed matter (103015), ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Physik, Astronomie (103) -- Physik, Astronomie (1030) -- Materialphysik (103018), Astronomie (1030) -- Strahlenphysik (103030), Astronomie (1030) -- Elektronenmikroskopie (103042), Astronomie (1030) -- Kondensierte Materie (103015)
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Availability: https://phaidra.univie.ac.at/o:1208819
Authors: Susi, Toma (University of Vienna)
Subject Terms: graphene, density functional theory, ÖFOS 2012 -- NATURAL SCIENCES (1) -- Physics, Astronomy (103) -- Physics, Astronomy (1030) -- Electron microscopy (103042), Astronomy (1030) -- Materials physics (103018), ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Physik, Astronomie (103) -- Physik, Astronomie (1030) -- Elektronenmikroskopie (103042), Astronomie (1030) -- Materialphysik (103018)
File Description: application/zip
Relation: isPartOf:https://phaidra.univie.ac.at/o:1446314[Electron-beam dynamics of Al substitutions in graphene]; hdl:11353/10.1446560; https://phaidra.univie.ac.at/o:1446560
Availability: https://phaidra.univie.ac.at/o:1446560
Authors: Susi, Toma (University of Vienna)
Subject Terms: ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Physik, Astronomie (103) -- Physik, Astronomie (1030) -- Elektronenmikroskopie (103042), Astronomie (1030) -- Materialphysik (103018), graphene, density functional theory, atom dynamics, ÖFOS 2012 -- NATURAL SCIENCES (1) -- Physics, Astronomy (103) -- Physics, Astronomy (1030) -- Electron microscopy (103042), Astronomy (1030) -- Materials physics (103018)
File Description: application/zip
Relation: isPartOf:https://phaidra.univie.ac.at/o:1446314[Electron-beam dynamics of Al substitutions in graphene]; hdl:11353/10.1446619; https://phaidra.univie.ac.at/o:1446619
Availability: https://phaidra.univie.ac.at/o:1446619
Authors: Susi, Toma (University of Vienna)
Subject Terms: ÖFOS 2012 -- NATURWISSENSCHAFTEN (1) -- Physik, Astronomie (103) -- Physik, Astronomie (1030) -- Materialphysik (103018), Astronomie (1030) -- Strahlenphysik (103030), Astronomie (1030) -- Elektronenmikroskopie (103042), Astronomie (1030) -- Kondensierte Materie (103015), density functional theory, first principles modeling, materials science, silicon, dopants, ÖFOS 2012 -- NATURAL SCIENCES (1) -- Physics, Astronomy (103) -- Physics, Astronomy (1030) -- Materials physics (103018), Astronomy (1030) -- Radiation physics (103030), Astronomy (1030) -- Electron microscopy (103042), Astronomy (1030) -- Condensed matter (103015)
File Description: application/zip
Relation: isPartOf:https://phaidra.univie.ac.at/o:1208829[Electron-beam manipulation of group V dopants in silicon]; hdl:11353/10.1208713; https://phaidra.univie.ac.at/o:1208713
Availability: https://phaidra.univie.ac.at/o:1208713