| Year |
Citation |
Score |
| 2023 |
Troppenz M, Rigamonti S, Sofo JO, Draxl C. Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates. Physical Review Letters. 130: 166402. PMID 37154653 DOI: 10.1103/PhysRevLett.130.166402 |
0.591 |
|
| 2021 |
Birowska M, Marchwiany ME, Draxl C, Majewski JA. Assessment of approaches for dispersive forces employing semihydrogenated graphene as a case study Computational Materials Science. 186: 109940. DOI: 10.1016/J.Commatsci.2020.109940 |
0.335 |
|
| 2020 |
Novko D, Caruso F, Draxl C, Cappelluti E. Ultrafast Hot Phonon Dynamics in MgB_{2} Driven by Anisotropic Electron-Phonon Coupling. Physical Review Letters. 124: 077001. PMID 32142321 DOI: 10.1103/Physrevlett.124.077001 |
0.344 |
|
| 2020 |
Henneke F, Lin L, Vorwerk C, Draxl C, Klein R, Yang C. Fast optical absorption spectra calculations for periodic solid state systems Arxiv: Computational Physics. 15: 89-113. DOI: 10.2140/Camcos.2020.15.89 |
0.407 |
|
| 2020 |
Edalati-Boostan S, Cocchi C, Draxl C. MoTe2 as a natural hyperbolic material across the visible and the ultraviolet region Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.085202 |
0.407 |
|
| 2020 |
Aggoune W, Cocchi C, Nabok D, Rezouali K, Belkhir MA, Draxl C. Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.084001 |
0.407 |
|
| 2020 |
Tillack S, Gulans A, Draxl C. Maximally localized Wannier functions within the ( L ) APW + LO method Physical Review B. 101: 235102. DOI: 10.1103/Physrevb.101.235102 |
0.733 |
|
| 2020 |
Brown-Altvater F, Antonius G, Rangel T, Giantomassi M, Draxl C, Gonze X, Louie SG, Neaton JB. Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene Physical Review B. 101. DOI: 10.1103/Physrevb.101.165102 |
0.439 |
|
| 2020 |
Swallow JEN, Vorwerk C, Mazzolini P, Vogt P, Bierwagen O, Karg A, Eickhoff M, Schörmann J, Wagner MR, Roberts JW, Chalker PR, Smiles MJ, Murgatroyd P, Razek SA, Lebens-Higgins ZW, ... ... Draxl C, et al. Influence of Polymorphism on the Electronic Structure of Ga2O3 Chemistry of Materials. 32: 8460-8470. DOI: 10.1021/Acs.Chemmater.0C02465 |
0.377 |
|
| 2019 |
Fu Q, Draxl C. Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts. Physical Review Letters. 122: 046101. PMID 30768292 DOI: 10.1103/Physrevlett.122.046101 |
0.333 |
|
| 2019 |
Lau KW, Cocchi C, Draxl C. Electronic and optical excitations of two-dimensional ZrS2 and HfS2 and their heterostructure Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.074001 |
0.426 |
|
| 2019 |
Caruso F, Troppenz M, Rigamonti S, Draxl C. Thermally enhanced Fröhlich coupling in SnSe Physical Review B. 99. DOI: 10.1103/Physrevb.99.081104 |
0.385 |
|
| 2019 |
Schewski R, Lion K, Fiedler A, Wouters C, Popp A, Levchenko SV, Schulz T, Schmidbauer M, Bin Anooz S, Grüneberg R, Galazka Z, Wagner G, Irmscher K, Scheffler M, Draxl C, et al. Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting Apl Materials. 7: 022515. DOI: 10.1063/1.5054943 |
0.354 |
|
| 2019 |
Olovsson W, Mizoguchi T, Magnuson M, Kontur S, Hellman O, Tanaka I, Draxl C. Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials Journal of Physical Chemistry C. 123: 9688-9692. DOI: 10.1021/Acs.Jpcc.9B00179 |
0.35 |
|
| 2019 |
Nabok D, Höffling B, Draxl C. Energy-Level Alignment at Organic/Inorganic Interfaces from First Principles: Example of Poly(para-phenylene)/Rock-Salt ZnO(100) Chemistry of Materials. 31: 7143-7150. DOI: 10.1021/Acs.Chemmater.9B01802 |
0.475 |
|
| 2019 |
Beyer P, Pham D, Peter C, Koch N, Meister E, Brütting W, Grubert L, Hecht S, Nabok D, Cocchi C, Draxl C, Opitz A. State-of-Matter-Dependent Charge-Transfer Interactions between Planar Molecules for Doping Applications Chemistry of Materials. 31: 1237-1249. DOI: 10.1021/Acs.Chemmater.8B01447 |
0.342 |
|
| 2018 |
Cocchi C, Breuer T, Witte G, Draxl C. Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs. Physical Chemistry Chemical Physics : Pccp. 20: 29724-29736. PMID 30462114 DOI: 10.1039/C8Cp06384B |
0.391 |
|
| 2018 |
Rodrigues Pela R, Gulans A, Draxl C. The LDA-1/2 Method Applied to Atoms and Molecules. Journal of Chemical Theory and Computation. 14: 4678-4686. PMID 30119607 DOI: 10.1021/Acs.Jctc.8B00518 |
0.74 |
|
| 2018 |
Vorwerk C, Hartmann C, Cocchi C, Sadoughi G, Habisreutinger SN, Félix R, Wilks RG, Snaith HJ, Bär M, Draxl C. Correction to "Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites". The Journal of Physical Chemistry Letters. 3193. PMID 29856635 DOI: 10.1021/Acs.Jpclett.8B01552 |
0.309 |
|
| 2018 |
Vorwerk C, Hartmann C, Cocchi C, Sadoughi G, Habisreutinger SN, Félix R, Wilks RG, Snaith HJ, Bär M, Draxl C. Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites. The Journal of Physical Chemistry Letters. PMID 29569928 DOI: 10.1021/Acs.Jpclett.8B00378 |
0.357 |
|
| 2018 |
Aggoune W, Cocchi C, Nabok D, Rezouali K, Belkhir MA, Draxl C. Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride Physical Review B. 97: 241114. DOI: 10.1103/Physrevb.97.241114 |
0.361 |
|
| 2018 |
Caruso F, Novko D, Draxl C. Phonon-assisted damping of plasmons in three- and two-dimensional metals Physical Review B. 97. DOI: 10.1103/Physrevb.97.205118 |
0.422 |
|
| 2018 |
Gulans A, Kozhevnikov A, Draxl C. Microhartree precision in density functional theory calculations Physical Review B. 97: 161105. DOI: 10.1103/Physrevb.97.161105 |
0.739 |
|
| 2017 |
Draxl C, Illas F, Scheffler M. Computational materials: Open data settled in materials theory. Nature. 548: 523. PMID 28858316 DOI: 10.1038/548523D |
0.305 |
|
| 2017 |
Gillet Y, Kontur S, Giantomassi M, Draxl C, Gonze X. Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction. Scientific Reports. 7: 7344. PMID 28779127 DOI: 10.1038/S41598-017-07682-Y |
0.377 |
|
| 2017 |
Cocchi C, Draxl C. Understanding the effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 394005. PMID 28664870 DOI: 10.1088/1361-648X/Aa7Ca7 |
0.39 |
|
| 2017 |
Aggoune W, Cocchi C, Nabok D, Rezouali K, Akli Belkhir M, Draxl C. Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures. The Journal of Physical Chemistry Letters. 8: 1464-1471. PMID 28296404 DOI: 10.1021/Acs.Jpclett.7B00357 |
0.398 |
|
| 2017 |
Fu Q, Cocchi C, Nabok D, Gulans A, Draxl C. Graphene-modulated photo-absorption in adsorbed azobenzene monolayers. Physical Chemistry Chemical Physics : Pccp. 19: 6196-6205. PMID 28230215 DOI: 10.1039/C6Cp06939H |
0.725 |
|
| 2017 |
Malyi OI, Sopiha KV, Draxl C, Persson C. Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures. Nanoscale. 9: 2428-2435. PMID 28150839 DOI: 10.1039/C6Nr08810D |
0.327 |
|
| 2017 |
Vorwerk C, Cocchi C, Draxl C. Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles Physical Review B. 95. DOI: 10.1103/Physrevb.95.155121 |
0.452 |
|
| 2017 |
Li H, Draxl C, Wurster S, Pippan R, Romaner L. Impact of d -band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory Physical Review B. 95. DOI: 10.1103/Physrevb.95.094114 |
0.352 |
|
| 2017 |
Olar T, Manoharan A, Draxl C, Calvet W, Ümsur B, Parvan V, Chacko B, Xie H, Saucedo E, Valle-Rios LE, Neldner K, Schorr S, Lux-Steiner MC, Lauermann I. Valence and conduction band edges of selenide and sulfide-based kesterites—a study by x-ray based spectroscopy and ab initio theory Semiconductor Science and Technology. 32: 104010. DOI: 10.1088/1361-6641/Aa89Db |
0.342 |
|
| 2017 |
Troppenz M, Rigamonti S, Draxl C. Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x Chemistry of Materials. 29: 2414-2424. DOI: 10.1021/Acs.Chemmater.6B05027 |
0.377 |
|
| 2017 |
Pela RR, Gulans A, Draxl C. The LDA-1/2 method implemented in the exciting code Computer Physics Communications. 220: 263-268. DOI: 10.1016/J.Cpc.2017.07.015 |
0.763 |
|
| 2016 |
Cocchi C, Moldt T, Gahl C, Weinelt M, Draxl C. Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions. The Journal of Chemical Physics. 145: 234701. PMID 27984863 DOI: 10.1063/1.4971436 |
0.431 |
|
| 2016 |
Pardini L, Löffler S, Biddau G, Hambach R, Kaiser U, Draxl C, Schattschneider P. Mapping Atomic Orbitals with the Transmission Electron Microscope: Images of Defective Graphene Predicted from First-Principles Theory. Physical Review Letters. 117: 036801. PMID 27472127 DOI: 10.1103/Physrevlett.117.036801 |
0.402 |
|
| 2016 |
Klett B, Cocchi C, Pithan L, Kowarik S, Draxl C. Polymorphism in α-sexithiophene crystals: relative stability and transition path. Physical Chemistry Chemical Physics : Pccp. 18: 14603-9. PMID 27181997 DOI: 10.1039/C6Cp01405D |
0.337 |
|
| 2016 |
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000 |
0.741 |
|
| 2016 |
Pela RR, Werner U, Nabok D, Draxl C. Probing the LDA-1/2 method as a starting point forG0W0calculations Physical Review B. 94. DOI: 10.1103/Physrevb.94.235141 |
0.416 |
|
| 2016 |
Hohenester U, Draxl C. Ab initioapproach for gap plasmonics Physical Review B. 94: 165418. DOI: 10.1103/Physrevb.94.165418 |
0.365 |
|
| 2016 |
Cocchi C, Zschiesche H, Nabok D, Mogilatenko A, Albrecht M, Galazka Z, Kirmse H, Draxl C, Koch CT. Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3 Physical Review B. 94. DOI: 10.1103/Physrevb.94.075147 |
0.398 |
|
| 2016 |
Nabok D, Gulans A, Draxl C. Accurate all-electron G 0 W 0 quasiparticle energies employing the full-potential augmented plane-wave method Physical Review B. 94: 35118. DOI: 10.1103/Physrevb.94.035118 |
0.752 |
|
| 2016 |
Fu Q, Nabok D, Draxl C. Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory Journal of Physical Chemistry C. 120: 11671-11678. DOI: 10.1021/Acs.Jpcc.6B01741 |
0.459 |
|
| 2016 |
Vorwerk C, Cocchi C, Draxl C. LayerOptics: Microscopic modeling of optical coefficients in layered materials Computer Physics Communications. 201: 119-125. DOI: 10.1016/J.Cpc.2016.01.004 |
0.378 |
|
| 2015 |
Li H, Geelhaar L, Riechert H, Draxl C. Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN. Physical Review Letters. 115: 085503. PMID 26340194 DOI: 10.1103/Physrevlett.115.085503 |
0.308 |
|
| 2015 |
Rigamonti S, Botti S, Veniard V, Draxl C, Reining L, Sottile F. Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme. Physical Review Letters. 114: 146402. PMID 25910143 DOI: 10.1103/Physrevlett.114.146402 |
0.434 |
|
| 2015 |
Cocchi C, Draxl C. Optical spectra from molecules to crystals: Insight from many-body perturbation theory Physical Review B. 92. DOI: 10.1103/Physrevb.92.205126 |
0.431 |
|
| 2015 |
Cocchi C, Draxl C. Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers Physical Review B. 92: 205105. DOI: 10.1103/Physrevb.92.205105 |
0.371 |
|
| 2015 |
Tavana A, Akhavan M, Draxl C. First-principles study on lattice instabilities and structural phase transitions in Ba doped La2CuO4 Physica C-Superconductivity and Its Applications. 517: 20-25. DOI: 10.1016/J.Physc.2015.07.001 |
0.356 |
|
| 2015 |
Shneyder E, Spitaler J, Kokorina E, Nekrasov I, Gavrichkov V, Draxl C, Ovchinnikov S. Coupling of Hubbard fermions with phonons in La2 CuO4: A combined study using density-functional theory and the generalized tight-binding method Journal of Alloys and Compounds. 648: 258-264. DOI: 10.1016/J.Jallcom.2015.05.150 |
0.454 |
|
| 2014 |
Draxl C, Nabok D, Hannewald K. Organic/inorganic hybrid materials: challenges for ab initio methodology. Accounts of Chemical Research. 47: 3225-32. PMID 25171272 DOI: 10.1021/Ar500096Q |
0.475 |
|
| 2014 |
Gulans A, Kontur S, Meisenbichler C, Nabok D, Pavone P, Rigamonti S, Sagmeister S, Werner U, Draxl C. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 363202. PMID 25135665 DOI: 10.1088/0953-8984/26/36/363202 |
0.765 |
|
| 2013 |
Milko M, Puschnig P, Blondeau P, Menna E, Gao J, Loi MA, Draxl C. Evidence of Hybrid Excitons in Weakly Interacting Nanopeapods. The Journal of Physical Chemistry Letters. 4: 2664-2667. PMID 23991266 DOI: 10.1021/Jz401073T |
0.361 |
|
| 2013 |
Olovsson W, Weinhardt L, Fuchs O, Tanaka I, Puschnig P, Umbach E, Heske C, Draxl C. The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 315501. PMID 23835492 DOI: 10.1088/0953-8984/25/31/315501 |
0.413 |
|
| 2013 |
Alkauskas A, Schneider SD, Hébert C, Sagmeister S, Draxl C. Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.195124 |
0.382 |
|
| 2013 |
Gamsjäger E, Liu Y, Rester M, Puschnig P, Draxl C, Clemens HJ, Dehm G, Fischer FD. Diffusive and massive phase transformations in Ti–Al–Nb alloys-Modelling and experiments Intermetallics. 38: 126-138. DOI: 10.1016/J.Intermet.2013.03.001 |
0.307 |
|
| 2013 |
Golesorkhtabar R, Pavone P, Spitaler J, Puschnig P, Draxl C. ElaStic: A tool for calculating second-order elastic constants from first principles Computer Physics Communications. 184: 1861-1873. DOI: 10.1016/J.Cpc.2013.03.010 |
0.377 |
|
| 2013 |
Gholizadeh H, Draxl C, Puschnig P. The influence of interstitial carbon on the γ-surface in austenite Acta Materialia. 61: 341-349. DOI: 10.1016/J.Actamat.2012.09.066 |
0.316 |
|
| 2012 |
Salzmann I, Moser A, Oehzelt M, Breuer T, Feng X, Juang ZY, Nabok D, Della Valle RG, Duhm S, Heimel G, Brillante A, Venuti E, Bilotti I, Christodoulou C, Frisch J, ... ... Draxl C, et al. Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz. Acs Nano. 6: 10874-83. PMID 23181564 DOI: 10.1021/Nn3042607 |
0.324 |
|
| 2012 |
Milko M, Puschnig P, Draxl C. Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized peapod structures Physical Review B. 86: 155416. DOI: 10.1103/Physrevb.86.155416 |
0.415 |
|
| 2012 |
Puschnig P, Amiri P, Draxl C. Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory Physical Review B. 86: 85107. DOI: 10.1103/Physrevb.86.085107 |
0.411 |
|
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