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1. Full Text Designing electrical contacts to MoS 2 Monolayers: A computational study
by Popov, Igor and Seifert, Gotthard and Tománek, David
Physical review letters, ISSN 0031-9007, 04/2012, Volume 108, Issue 15
Physics - Materials Science
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2. Full Text Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
by Popov, Igor and Seifert, Gotthard and Tomanek, David
Physical review letters, ISSN 0031-9007, 04/2012, Volume 108, Issue 15, pp. 156802 - 156802
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology
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3. Full Text Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
by Assfour, Bassem and Seifert, Gotthard
Microporous and mesoporous materials, ISSN 1387-1811, 2010, Volume 133, Issue 1, pp. 59 - 65
GCMC | COF | Adsorption | Surface area | Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Chemistry, Applied | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology | Surface physical chemistry | General and physical chemistry | Porous materials | Colloidal state and disperse state | Exact sciences and technology | Covalence | Hydrogen storage | Monte Carlo methods | Computer simulation | Surface chemistry | Porosity
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4. Full Text An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT
by Liu, Hongsheng and Seifert, Gotthard and Di Valentin, Cristiana
The Journal of chemical physics, ISSN 0021-9606, 03/2019, Volume 150, Issue 9, pp. 094703 - 094703
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Bulk density | Nanoparticles | Charge density | Magnetite | Interaction parameters | Computer simulation | Quantum mechanics | Density functional theory | Nanomaterials
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5. Full Text Density-functional study of Li xMoS 2 intercalates (0≤x≤1)
by Enyashin, Andrey N and Seifert, Gotthard
Computational and theoretical chemistry, ISSN 2210-271X, 11/2012, Volume 999, pp. 13 - 20
Electrode material | Molybdenum sulfide | Intercalate | Phase transition
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6. Full Text Density‐functional tight binding—an approximate density‐functional theory method
by Seifert, Gotthard and Joswig, Jan‐Ole
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 05/2012, Volume 2, Issue 3, pp. 456 - 465
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Binding | Orbitals | Methodology | Matrix methods | Neutral atoms | Density | Electronic structure | Foundations | Mathematical analysis | Theories | Density functional theory | Interactions | Atomic structure
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7. Full Text Wafer-sized multifunctional polyimine-based two-dimensional conjugated polymers with high mechanical stiffness
by Sahabudeen, Hafeesudeen and Qi, Haoyuan and Glatz, Bernhard Alexander and Tranca, Diana and Dong, Renhao and Hou, Yang and Zhang, Tao and Kuttner, Christian and Lehnert, Tibor and Seifert, Gotthard and Kaiser, Ute and Fery, Andreas and Zheng, Zhikun and Feng, Xinliang
Nature communications, ISSN 2041-1723, 11/2016, Volume 7, Issue 1, pp. 13461 - 13461
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology
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8. Full Text Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures
by Kunstmann, Jens and Mooshammer, Fabian and Nagler, Philipp and Chaves, Andrey and Stein, Frederick and Paradiso, Nicola and Plechinger, Gerd and Strunk, Christoph and Schüller, Christian and Seifert, Gotthard and Reichman, David R and Korn, Tobias
Nature physics, ISSN 1745-2473, 08/2018, Volume 14, Issue 8, pp. 801 - 805
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | Interlayers | First principles | Brillouin zones | Metals | Photoluminescence | Chalcogenides | Molybdenum disulfide | Excitons | Valleys | Optical properties | Monolayers | Emissions control | Heterostructures | Electrons | Physics - Mesoscale and Nanoscale Physics
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9. Full Text Strain-induced pseudomagnetic fields in twisted graphene nanoribbons
by Zhang, Dong-Bo and Seifert, Gotthard and Chang, Kai
Physical review letters, ISSN 0031-9007, 03/2014, Volume 112, Issue 9, pp. 096805 - 096805
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | Ribbons | Fermions | Band structure of solids | Graphene | Forming | Orbits | Nanostructure | Magnetic fields
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10. Full Text Theory of excitonic second-harmonic generation in monolayer MoS2
by Trolle, Mads L and Seifert, Gotthard and Pedersen, Thomas G
Physical review. B, Condensed matter and materials physics, ISSN 1098-0121, 06/2014, Volume 89, Issue 23
Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied
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11. Full Text Density-functional study of LixMoS2 intercalates (0⩽x⩽1)
by Enyashin, Andrey N and Seifert, Gotthard
Computational and theoretical chemistry, ISSN 2210-271X, 11/2012, Volume 999, pp. 13 - 20
Electrode material | Molybdenum sulfide | Intercalate | Phase transition | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology | Physics - Materials Science
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12. Full Text Density functional tight binding
by Elstner, Marcus and Seifert, Gotthard
Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, ISSN 1364-503X, 03/2014, Volume 372, Issue 2011, pp. 20120483 - 20120483
Semi-empirical methods | Density-functional theory | Density functional tight binding | Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology
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13. Full Text The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization
by Heine, Thomas and Corminboeuf, Clémence and Seifert, Gotthard
Chemical reviews, ISSN 0009-2665, 10/2005, Volume 105, Issue 10, pp. 3889 - 3910
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Computational chemistry | Research | Magnetic fields | Magnetic shielding | Magnetism | Electrons
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14.