Publications

Journal Articles | Books & Patents | Conference Talks, Papers & Posters

10 most important publications

H Michaels, M Rinderle, R Freitag, I Benesperi, T Edvinsson, R Socher, A Gagliardi, M Freitag; Dyesensitized solar cells under ambient light powering machine learning: towards autonomous smart sensors for the internet of things, CHEMICAL SCIENCE, 11, 2895-2906 (2020).
B Garlyyev, K Kratzl, M Rück, J Michalička, J Fichtner, J M. Macak, T Kratky, S Günther, M Cokoja, A Bandarenka, A Gagliardi, R. A. Fischer; How small: selecting the optimal size of Pt nanoparticles for enhanced oxygen electro-reduction mass activity, Angewandte Chemie, 58, 9596-9600 (2019).
M Rinderle, W Kaiser, A Mattoni, A Gagliardi; Machine-Learned Charge Transfer Integrals for Multiscale Simulations in Organic Thin Films, Journal of Physical Chemistry C, 124, 17733-17743 (2020).
M Rück, A Bandarenka, F Calle-Vallejo, A Gagliardi, Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Nanostructured Platinum Electrocatalysts, The journal of physical chemistry letters, 9 (15), 4463-4468 (2018).
M Rück, A Bandarenka, F Calle-Vallejo, A Gagliardi; Fast Identification of Optimal Pure Platinum Nanoparticle Shapes and Sizes for Efficient Oxygen Electroreduction, Nanoscale Advances 1 (8), 2901-2909 (2019).
M Rück, B Garlyyev, F Mayr, A S Bandarenka, A Gagliardi; Oxygen Reduction Activities of Strained Platinum Core–Shell Electrocatalysts Predicted by Machine Learning, Journal of physical chemistry letters, 11, 1773-1780 (2020).
W Kaiser, A Gagliardi; Kinetic Monte Carlo Study of the Role of the Energetic Disorder on the Open-Circuit Voltage in Polymer/Fullerene Solar Cells, Journal of physical chemistry letters, 10 (20), 6097-61041 (2019).
J Lederer, W Kaiser, A Mattoni, A Gagliardi, Machine Learning–Based Charge Transport Computation for Pentacene, Adv. Theory Simul., 180013 (2018).
Gagliardi A.; Abate A.; Mesoporous Electron Selective Contacts Enhance the Tolerance to Interfacial Ions Accumulation in Perovskite Solar Cells; ACS Energy Letters 12 1-20 2017).
Gagliardi A.; Auf der Maur M.; Gentilini D.; Di Fonzo F.; Abrusci A.; Snaith H.J.; Divitini G.; Ducati C.; Di Carlo A.; The real TiO2/HTM interface of solid-state dye solar cells: role of trapped states from a multiscale modelling perspective Nanoscale; Nanoscale 7 1136 (2015).

Journal Articles

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2024

Kouroudis, Ioannis; Tanko, Kenedy Tabah; Karimipour, Masoud; Ali, Aziz Ben; Kumar, D. Kishore; Sudhakar, Vediappan; Gupta, Ritesh Kant; Visoly-Fisher, Iris; Lira-Cantu, Monica; Gagliardi, Alessio: Artificial Intelligence-Based, Wavelet-Aided Prediction of Long-Term Outdoor Performance of Perovskite Solar Cells. ACS Energy Letters 9 (4), 2024, 1581-1586 mehr… BibTeX Volltext ( DOI )
Kouroudis, Ioannis; Tanko, Kenedy Tabah; Karimipour, Masoud; Ali, Aziz Ben; Kumar, D. Kishore; Sudhakar, Vediappan; Gupta, Ritesh Kant; Visoly-Fisher, Iris; Lira-Cantu, Monica; Gagliardi, Alessio: Artificial Intelligence-Based, Wavelet-Aided Prediction of Long-Term Outdoor Performance of Perovskite Solar Cells. ACS Energy Letters 9 (4), 2024, 1581-1586 mehr… BibTeX Volltext ( DOI )
Thaler, Stephan; Mayr, Felix; Thomas, Siby; Gagliardi, Alessio; Zavadlav, Julija: Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo. npj Computational Materials 10 (1), 2024 mehr… BibTeX Volltext ( DOI )
Vigneshwaran, J.; Jose, Jemini; Thomas, Siby; Gagliardi, Alessio; Narayan, R.L.; Jose, Sujin P.: PPy-PdO modified MXene for flexible binder-free electrodes for asymmetric supercapacitors: Insights from experimental and DFT investigations. Chemical Engineering Journal 487, 2024, 150555 mehr… BibTeX Volltext ( DOI )

2023

Abdullahi, Ibrahim Munkaila; Thomas, Siby; Gagliardi, Alessio; Zaeem, Mohsen Asle; Nath, Manashi: Nanostructured Ternary Nickel‐Based Mixed Anionic (Telluro)‐Selenide as a Superior Catalyst for Oxygen Evolution Reaction. Energy Technology 11 (7), 2023 mehr… BibTeX Volltext ( DOI )
Harth, M.; Vesce, L.; Kouroudis, I.; Stefanelli, M.; Di Carlo, A.; Gagliardi, A.: Optoelectronic perovskite film characterization via machine vision. Solar Energy 262, 2023, 111840 mehr… BibTeX Volltext ( DOI )
Katzenmeier, Leon; Gößwein, Manuel; Carstensen, Leif; Sterzinger, Johannes; Ederer, Michael; Müller-Buschbaum, Peter; Gagliardi, Alessio; Bandarenka, Aliaksandr S.: Mass transport and charge transfer through an electrified interface between metallic lithium and solid-state electrolytes. Communications Chemistry 6 (1), 2023 mehr… BibTeX Volltext ( DOI )
Kollmannsberger, Kathrin L.; Poonam; Cesari, Cristiana; Khare, Rachit; Kratky, Tim; Boniface, Maxime; Tomanec, Ondřej; Michalička, Jan; Mosconi, Edoardo; Gagliardi, Alessio; Günther, Sebastian; Kaiser, Waldemar; Lunkenbein, Thomas; Zacchini, Stefano; Warnan, Julien; Fischer, Roland A.: Mechanistic Insights into ZIF-8 Encapsulation of Atom-Precise Pt(M) Carbonyl Clusters. Chemistry of Materials 35 (14), 2023, 5475-5486 mehr… BibTeX Volltext ( DOI )
Kouroudis, Ioannis; Gößwein, Manuel; Gagliardi, Alessio: Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models. The Journal of Physical Chemistry A 127 (28), 2023, 5967-5978 mehr… BibTeX Volltext ( DOI )
Lampe, Carola; Kouroudis, Ioannis; Harth, Milan; Martin, Stefan; Gagliardi, Alessio; Urban, Alexander S.: Rapid Data‐Efficient Optimization of Perovskite Nanocrystal Syntheses through Machine Learning Algorithm Fusion. Advanced Materials 35 (16), 2023 mehr… BibTeX Volltext ( DOI )
Michaels, Hannes; Rinderle, Michael; Benesperi, Iacopo; Freitag, Richard; Gagliardi, Alessio; Freitag, Marina: Emerging indoor photovoltaics for self-powered and self-aware IoT towards sustainable energy management. Chemical Science 14 (20), 2023, 5350-5360 mehr… BibTeX Volltext ( DOI )
Siddiqui, Gohar Ali; Stebani, Julia A.; Wragg, Darren; Koutsourelakis, Phaedon‐Stelios; Casini, Angela; Gagliardi, Alessio: Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study. Chemistry – A European Journal 29 (62), 2023 mehr… BibTeX Volltext ( DOI )
Thomas, Siby; Mayr, Felix; Gagliardi, Alessio: Adsorption and sensing properties of SF6 decomposed gases on Mg-MOF-74. Solid State Communications 363, 2023, 115120 mehr… BibTeX Volltext ( DOI )
Thomas, Siby; Mayr, Felix; Kulangara Madam, Ajith; Gagliardi, Alessio: Machine learning and DFT investigation of CO, CO<sub>2</sub> and CH<sub>4</sub> adsorption on pristine and defective two-dimensional magnesene. Physical Chemistry Chemical Physics 25 (18), 2023, 13170-13182 mehr… BibTeX Volltext ( DOI )

2022

S. Thomas, A.K. Madam, M.A. Zaeem: From Fundamental to CO2 and COCl2 Gas Sensing Properties of Pristine and Defective Si2BN Monolayer. Phys. Chem. Chem. Phys., Accepted Manuscript 2022-01, 2022 mehr… BibTeX Volltext ( DOI )
A. Kramer, W. Kaiser, B. Zhang, L.N.S. Murthy, A. Gagliardi, J.W.P. Hsu, W.G. Vandenberghe: Understanding Morphology Effects on Fill Factor Losses in Dilute-Donor Organic Solar Cells. Nano Energy 107793 In Press Pre-proof 2022-09, 2022 mehr… BibTeX Volltext ( DOI )
F. Mayr, M. Harth, I. Kouroudis, M. Rinderle, A. Gagliardi: Machine Learning and Optoelectronic Materials Discovery: A Growing Synergy. The Journal of Physical Chemistry Letters 13 (8), 2022, 1940-1951 mehr… BibTeX Volltext ( DOI )
G. Plummer, S. Thomas, M.A. Zaeem, G.J. Tucker: Bond-order potential for the surface-terminated titanium carbide MXene monolayers Tin+1CnTx (n = 1 , 2 , or 3 ;T = − O or − F). Phys. Rev. B 106, 054105 2022-08, 2022 mehr… BibTeX Volltext ( DOI )
H. Michaels, M. Rinderle, R. Freitag, I. Benesperi, A. Gagliardi: Dynamic energy management through photovoltaic-powered IoT sensors. Digitala Vetenskapliga Arkivet DIVA 2022-03, 2022 mehr… BibTeX
J. Vigneshwaran, J. Jose, S. Thomas, A. Gagliardi, M. Thelakkat, S.P. Jose: Flexible quasi-solid-state supercapacitors based on Ti3C2-Polypyrrole nanocomposites. Electrochimica Acta Volume 429, 141051 2022-10, 2022 mehr… BibTeX Volltext ( DOI )
K. Hussain, A. Gagliardi: Modelling tandem/multi-junction hybrid perovskite–organic solar cells: A combined drift–diffusion and kinetic Monte Carlo study. Solar Energy Volume 243, Pages 193-202 2022-09, 2022 mehr… BibTeX Volltext ( DOI )
K. Namsheer, S. Thomas, A. Sharma, S.A. Thomas, K.A. Sree Raj, V. Kumar, A. Gagliardi, A. Aravind, C.S. Rout: Rational design of selenium inserted 1T/2H mixed-phase molybdenum disulfide for energy storage and pollutant degradation applications. Nanotechnology 33 (44), 2022, 445703 mehr… BibTeX Volltext ( DOI )
K. Namsheer, S. Thomas, A. Sharma, S.A. Thomas, K.A. Sree Raj, V. Kumar, A. Gagliardi, A. Aravind, C.S. Rout: Rational design of selenium inserted 1T/2H mixed-phase molybdenum disulfide for bifunctional energy storage and pollutant degradation applications. Nanotechnology in press 2022-07, 2022 mehr… BibTeX Volltext ( DOI )
L. Katzenmeier, M. Gößwein, A. Gagliardi, A.S. Bandarenka: Modeling of Space-Charge Layers in Solid-State Electrolytes: A Kinetic Monte Carlo Approach and Its Validation. J. Phys. Chem. C 126 (26), 2022, 10900-10909 mehr… BibTeX Volltext ( DOI )
M. Gößwein, W. Kaiser, A. Gagliardi: Local Temporal Acceleration Scheme to Couple Transport and Reaction Dynamics in Kinetic Monte Carlo Models of Electrochemical Systems. J. Chem. Theory Comput. 18 (5), 2022, 2749-2763 mehr… BibTeX Volltext ( DOI )
S. Moolayadukkam, K.A. Bopaiah, P.K. Parakkandy, S. Thomas;: Antimony (Sb)-Based Anodes for Lithium–Ion Batteries: Recent Advances. Condens. Matter 7(1), 27 2022-03, 2022 mehr… BibTeX Volltext ( DOI )
S. Thomas, O. Hildreth, M.A. Zaeem: Unveiling the effect of vacancy defects on structural, mechanical, electronic and diffusion properties of copper (I) iodide. Scripta Materialia Volume 213, May 114634 2022-05, 2022 mehr… BibTeX Volltext ( DOI )
S. Thomas, S. Thulaseedasan, M.A. Zaeem: Surface functionalization effect on physical properties and quantum capacitance of Ca2C MXenes. FlatChem Volume 35, 100414 2022-09, 2022 mehr… BibTeX Volltext ( DOI )
S. Thomas, S. Yazdanparast, O. Hildreth, M.A. Zaeem: Formation energies, electronic properties and elemental diffusion of Cu–Cr–Nb (GRCop) alloys. Physica B: Condensed Matter, 413909 In Press, Journal Pre-proof 2022-04, 2022 mehr… BibTeX Volltext ( DOI )

2021

Canil, L.; Cramer, T.; Fraboni, B.; Ricciarelli, D.; Meggiolaro, D.; Singh, A.; Liu, M.; Rusu, M.; Wolff, C.M.; Phung, N.; Wang, Q.; Neher, D.; Unold, T.; Vivo, P.; Gagliardi, A.; De Angelis, F.; Abate, A.: Tuning halide perovskite energy levels. Energy & Environmental Science 14, no. 3 1429-1438 2021-01, 2021 mehr… BibTeX Volltext ( DOI )
Hussain, K.; Kaiser, W.; Gagliardi, A.: Role of the Interface and Extraction Layer Energetics in Organic Solar Cells. J. Phys. Chem. C 125, 10, 5447–5457 2021-03, 2021 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Janković, V.; Vukmirović, N.; Gagliardi, A.: Nonequilibrium Thermodynamics of Charge Separation in Organic Solar Cells. J. Phys. Chem. Lett. 12, 27, 6389–6397 2021-07, 2021 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Mosconi, E.; Alothman, A.A.; Meggiolaro, D.; Gagliardi, A.; De Angelis, F.: Halide-Driven Formation of Lead Halide Perovskites: Insight from Ab Initio Molecular Dynamics Simulations. Mater. Adv.,2, 3915-3926 2021-05, 2021 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Murthy L.N.S.; Chung, C.-L.; Wong, K.-T.; Hsu, J.W.P.; Gagliardi, A.: Origin of Hole Transport in Small Molecule Dilute Donor Solar Cells. Adv. Energy Sustainability Res. 2000042 1-12 2021-02, 2021 mehr… BibTeX Volltext ( DOI )
Mayr, F.; Gagliardi, A.: Global property prediction: A benchmark study on open source, perovskite-like datasets. ACS Omega 6, 19, 12722–12732 2021-05, 2021 mehr… BibTeX Volltext ( DOI )
Rickert, C.A.; Hayta, E.N.; Selle, D.M.; Kouroudis, I.; Harth, M.; Gagliardi, A.; Lieleg, O.: Machine Learning Approach to Analyze the Surface Properties of Biological Materials. ACS Biomater. Sci. Eng. 7, 9, 4614–4625 2021-08, 2021 mehr… BibTeX Volltext ( DOI )
Singh, A.; Gagliardi, A.: Device simulation of all-perovskite four-terminal tandem solar cells: towards 33% efficiency. EPJ Photovoltaics, Volume 12, Article number 4,2021-11, 2021 mehr… BibTeX Volltext ( DOI )
Singh, A.; Kaiser, W.; Gagliardi, A.: Role of cation-mediated recombination in perovskite solar cells. Solar Energy Materials and Solar Cells Volume 221, March 110912 2021-03, 2021 mehr… BibTeX Volltext ( DOI )
Singh, A.; Matteocci, F.; Zhu, H.; Rossi,D.; Mejaouri, S.; Cacovich, S.; Auf Der Maur, M.; Sauvage, F.; Gagliardi, A.: Methylamine gas treatment affords improving semi-transparency, efficiency and stability of CH3NH3PbBr3-based perovskite solar cells. RRL Solar 2021-07, 2021 mehr… BibTeX Volltext ( DOI )

2020

Hussain, K.; Kaiser, W.; Gagliardi, A.: Effect of Polymer Morphology in Dilute Donor Organic Solar Cells. J. Phys. Chem. C 124, 6, 3517-3528 2020-01, 2020, 1-33 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Gagliardi, A.: Stepping Out of Equilibrium: The Quest for Understanding the Role of Non-Equilibrium (Thermo-)Dynamics in Electronic and Electrochemical Processes. Entropy 22(9), 1013 2020-09, 2020 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Gagliardi, A.: Stepping Out of Equilibrium: The Quest for Understanding the Role of Non-Equilibrium (Thermo-)Dynamics in Electronic and Electrochemical Processes. Entropy 22(9), 1013 2020-09, 2020 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Gößwein, M.; Gagliardi, A.: Acceleration scheme for particle transport in kinetic Monte Carlo methods. J. Chem. Phys. 152, 174106 2020-05, 2020, 12 mehr… BibTeX Volltext ( DOI )
Mayr, F.; Gagliardi, A.: Global property prediction: A benchmark study on open source, perovskite-like datasets. arXiv:2010.10174v1 [cond-mat.mtrl-sci] 20 Oct 2020-10, 2020, 1-26 mehr… BibTeX
Michaels, H.; Rinderle, M.; Freitag, R.; Benesperi, I.; Edvinsson, T.; Socher, R.; Gagliardi, A.; Freitag, M.: Dye-sensitized solar cells under Ambient Light Powering Machine Learning: Towards autonomous smart sensors for Internet of Things. Chem. Sci., Accepted Manuscript 2020-02, 2020, 1-34 mehr… BibTeX Volltext ( DOI )
Pellegrino, C.; Gagliardi, A.; Zimmermann, C.G.: Defect spectroscopy and non-ionizing energy loss analysis of proton and electron irradiated p-type GaAs solar cells. Journal of Applied Physics 128, 195701 2020-11, 2020 mehr… BibTeX Volltext ( DOI )
Rahaman, O.; Gagliardi, A.: Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints. ChemRxiv 2020-06, 2020, 1-11 mehr… BibTeX Volltext ( DOI )
Rinderle, M.; Kaiser, W.; Mattoni, A.; Gagliardi, A.: Machine Learned Charge Transfer Integrals for Multiscale Simulations in Organic Thin Films. J. Phys. Chem. C, XXXX, XXX, XXX-XXX 2020-07, 2020, 1-34 mehr… BibTeX Volltext ( DOI )
Rueck, M.; Garlyyev, B.; Mayr, F.; Bandarenka, A.S.; Gagliardi, A.: Oxygen Reduction Activities of Strained Platinum Core-Shell Electrocatalysts Predicted by Machine Learning. J. Phys. Chem. Lett. 11, XXX, 1773-1780 2020-02, 2020, 1-25 mehr… BibTeX Volltext ( DOI )

2019

Albes, T.; Gagliardi, A.: Charge Pair Separation Dynamics in Organic Bulk‐Heterojunction Solar Cells. Adv. Theory Simul. 1, 2, 8, 1900100, 1800032, 2019-06, 2019, 1-5 mehr… BibTeX Volltext ( DOI )
Albes, T.; Gagliardi, A.: Correction: Influence of permittivity and energetic disorder on the spatial charge carrier distribution and recombination in organic bulk-heterojunctions. (Correction) Phys. Chem. Chem. Phys., Advance Article 2019-05, 2019 mehr… BibTeX Volltext ( DOI )
Darwish, M.; Gagliardi, A.: A drift-diffusion simulation model for organic field effect transistors: On the importance of the Gaussian density of states and traps. Journal of Physics D: Applied Physics-122590.R1 2019-12, 2019, 1-11 mehr… BibTeX Volltext ( DOI )
Garlyyev, B.; Kratzl, K.; Rück, M.; Michalička, J.; Fichtner, J.; Macak, J.; Kratky, T.; Günther, S.; Cokoja, M.; Bandarenka, A.; Gagliardi, A.; Fischer, R.: Optimizing the size of platinum nanoparticles for enhanced oxygen electro‐reduction mass activity. Angew. Chem. Int. Ed. (Hot Paper) 10.1002/anie.201904492 GDCh 2019-05, 2019 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Gagliardi, A.: Kinetic Monte Carlo Study of the Role of the Energetic Disorder on the Open-circuit Voltage in Polymer:Fullerene Solar Cells. J. Phys. Chem. Lett.10, 20, 6097-6104 2019-09, 2019 mehr… BibTeX Volltext ( DOI )
Lederer, J.; Kaiser, W.; Mattoni, A.; Gagliardi, A.: Machine Learning–Based Charge Transport Computation for Pentacene. Advanced Theory and Simulations, Volume2, Issue2 February 1800136 2019-02, 2019, 1-11 mehr… BibTeX Volltext ( DOI )
Pellegrino, C.; Gagliardi, A.; Zimmermann, C.G.: Difference in space‐charge recombination of proton and electron irradiated GaAs solar cells. Prog Photovolt Res Appl . 27 5 :379 – 390 2019-05, 2019, 379-390 mehr… BibTeX Volltext ( DOI )
Pellegrino, C.; Gagliardi, A.; Zimmermann, C.G.: Impact of Proton and Electron Irradiation-Induced Defects on the Dark Current of GaAs Solar Cells. IEEE Journal of Photovoltaics ( Volume: 9 , Issue: 6 , Nov. ) 2019-09, 2019, 1661-1667 mehr… BibTeX Volltext ( DOI )
Popp, J.; Kaiser, W.; Gagliardi, A.: Impact of Phosphorescent Sensitizers and Morphology on the Photovoltaic Performance in Organic Solar Cells. Advanced Theory and Simulations, Volume2, Issue1 January 1800114 2019-01, 2019, 1-13 mehr… BibTeX Volltext ( DOI )
Rück, M.; Bandarenka, A.; Calle-Vallejo, F.; Gagliardi, A.: Fast Identification of Optimal Pure Platinum Nanoparticle Shapes and Sizes for Efficient Oxygen Electroreduction. Nanoscale Advances,1, 2901 - 2909 2019-06, 2019 mehr… BibTeX Volltext ( DOI )
Singh, A.; Gagliardi, A.: Efficiency of all-perovskite two-terminal tandem solar cells: A drift-diffusion study. Solar Energy Volume 187, 15 July Pages 39-46 2019-05, 2019, 39-46 mehr… BibTeX Volltext ( DOI )
Singh, A.; Radicchi, E.; Fantacci, S.; De Angelis, F.; Gagliardi, A.: Interface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Diffusion and Density Functional Theory Study. J. Phys. Chem. C 123, 24, 14955-14963 2019-05, 2019, 1-28 mehr… BibTeX Volltext ( DOI )
Speckbacher, M.; Rinderle, M.; Kaiser, W.; Osman, E.A.; Chryssikos, D.; Cattani‐Scholz, A.; Gibbs, J.M.; Gagliardi, A.; Tornow, M.: Directed Assembly of Nanoparticle Threshold‐Selector Arrays. Adv. Electron. Mater. 1900098 2019-05, 2019, 1-9 mehr… BibTeX Volltext ( DOI )
Stanley, J.C.; Mayr, F.; Gagliardi, A.: Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics. Adv. Theory Simul. 1900178 2019-11, 2019, 1-6 mehr… BibTeX Volltext ( DOI )

2018

Albes, T.; Gagliardi, A.: Charge Pair Separation Dynamics in Organic Bulk‐Heterojunction Solar Cells. ADVANCED THEORY AND SIMULATIONS, Organic Solar Cells, 2018-05, 2018, 1800032 (12) mehr… BibTeX Volltext ( DOI )
Albes, T.; Xu, L.; Wang, J.; Hsu, J.W.P.; Gagliardi, A.: The Origin of Photocurrent in Fullerene-Based Solar Cells. J. Phys. Chem. C122 (27), pp 15140–15148 2018-06, 2018, 15140-15148 mehr… BibTeX Volltext ( DOI )
Auf der Maur, M.; Aeberhard, U.; David, C.; Gagliardi, A.: Multiscale Modeling of Photovoltaic Devices. Hindawi Editorial International Journal of Photoenergy Volume , Article ID 3065252, 1 page 2018-06, 2018, 1 mehr… BibTeX Volltext ( DOI )
Darwish, M.; Boysan, H.; Liewald, C.; Nickel, B.; Gagliardi, A.: A resistor network simulation model for laser-scanning photo-current microscopy to quantify low conductance regions in organic thin films. Organic Electronics Available online 7 August In Press, Accepted Manuscript 2018-08, 2018 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Wang, S.; Albes, T.: Simulation of charge Carrier mobility unbalance in organic solar cells. Organic Electronics Volume 59, August Pages 171–176 2018-05, 2018, 171-176 mehr… BibTeX Volltext ( DOI )
Hamed, T.A.; Adamovic, N.; Aeberhard, U.; Alonso-Alvarez, D.; Amin-Akhlaghi, Z.; iAuf der Maur, M:; Beattie, N.; Bednar, N.; Berland, K.; Birner, S.; Califano, M.; Capan, I.; Cerne, B.; Chilibon, I.; Connolly, J.P.; Cortes Juan, F.; Coutinho, J.; David, C.; Deppert, K.; Donchev, V.; Drev, M.; Ehlen, B.; Ekins-Daukens, N.; Even, J.; Fara, L.; Fuertes Marron, D.; Gagliardi, A.; ed. all.: Multiscale in modelling and validation for solar photovoltaics. EPJ Photovolt. 9, 10 2018-10, 2018 mehr… BibTeX Volltext ( DOI )
Joshi, S.; Bhatt, V.D.; Jaworska, E.; Michalska, A.; Maksymiuk, K.; Becherer, M.; Gagliardi, A.; Lugli, P.: Ambient Processed, Water-Stable, Aqueous-Gated sub 1 V n-type Carbon Nanotube Field Effect Transistor. Scientific Reportsvolume 8, Article number: 11386 2018-07, 2018, 11386 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Albes, T.; Gagliardi, A.: Charge carrier mobility of disordered organic semiconductors with correlated energetic and spatial disorder. Physical Chemistry Chemical Physics.20, 8897-8908 2018-02, 2018 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Popp, J.; Rinderle, M.; Albes, T.; Gagliardi, A.: Generalized Kinetic Monte Carlo Framework for Organic Electronics. Algorithms 11(4), 37 (This article belongs to the Special Issue Monte Carlo Methods and Algorithms) 2018-03, 2018, 37 mehr… BibTeX Volltext ( DOI )
Rück, M.; Bandarenka, A.S.; Calle-Vallejo, F.; Gagliardi, A.: Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Nanostructured Platinum Electrocatalysts. J. Phys. Chem. Lett., 9, pp 4463–4468. Surfaces, Interfaces, and Catalysis;Physical Properties of Nanomaterials and Materials 2018-07, 2018 mehr… BibTeX Volltext ( DOI )
Sun, S.-J.; Menšík, M.; Petr Toman, P.; Gagliardi, A.; Král, K.: Influence of acceptor on charge mobility in stacked π-conjugated polymers. Chemical Physics Volume 501, 14 February Pages 8–14 2018-02, 2018, 8-14 mehr… BibTeX Volltext ( DOI )

2017

Albes, T.; Gagliardi, A.: Influence of Permittivity and Energetic Disorder on the Spatial Charge Carrier Distribution and Recombination in Organic Bulk-Heterojunctions. Phys. Chem. Chem. Phys 19, 20974-20983 2017-07, 2017, 20974-20983 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Abate, A.: Mesoporous Electron Selective Contacts Enhance the Tolerance to Interfacial Ions Accumulation in Perovskite Solar Cells. ACS Energy Letters 2017-12, 2017, 1-20 mehr… BibTeX Volltext ( DOI )

2016

Albes, T.; Lugli, P.; Gagliardi, A.: Investigation of the Blend Morphology in Bulk-Heterojunction Organic Solar Cells. IEEE Transactions on Nanotechnology, vol. 15, no. 2, pp. 281-288, March 2016-03, 2016, 281-288 mehr… BibTeX Volltext ( DOI )
Fallahpour, A.H.; Gentilini, D.; Gagliardi, A.; Auf der Maur, M.; Lugli, P.; Di Carlo, A.: Systematic Study of the PCE and Device Operation of Organic Tandem Solar Cells. Photovoltaics, IEEE Journal of (Volume:6 , Issue: 1 ) 2016-01, 2016, 202-210 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Pecchia, A.; Di Carlo, A.: Large deviation theory to model systems under an external feedback. arXiv:1603.03786v2 [cond-mat.stat-mech] 2016-04, 2016, 1-9 mehr… BibTeX
Lykkebo J.; Romano, G.; Gagliardi, A.; Pecchia, A.; Solomon, G.C.: Single-molecule electronics: Cooling individual vibrational modes by the tunneling current. J. Chem. Phys. 144, 114310 2016-03, 2016 mehr… BibTeX Volltext ( DOI )
Santoni, F.; Gagliardi, A. ; Auf der Maur, M. ; Pecchia, A. ; Nau, S. ; Sax, S. ; List-Kratochvil, E.J.W. ; Di Carlo, A.: Modeling of Filamentary Conduction in Organic Thin Film Memories and Comparison With Experimental Data. Nanotechnology, IEEE Transactions on (Volume:15 , Issue: 1 ) 2016-01, 2016, 60-69 mehr… BibTeX Volltext ( DOI )
Weiler, B.; Gagliardi, A.; Lugli, P.: Kinetic Monte Carlo Simulations of Defects in Anatase Titanium Dioxide. J. Phys. Chem. C, 120 (18), pp 10062–10077 2016-03, 2016 mehr… BibTeX Volltext ( DOI )
Weiler, B.; Haeberle, T.; Gagliardi, A.; Lugli, P.: Kinetic Monte Carlo of transport processes in Al/AlOx/Au-layers: Impact of defects. AIP Advances 6, 095112 2016-09, 2016 mehr… BibTeX Volltext ( DOI )
Weiler, B.; Nagel, R.; Albes, T.; Haeberle, T.; Gagliardi, A.; Lugli, P.: Electrical and morphological characterization of transfer-printed Au/Ti/TiOx/p+-Si nano- and microstructures with plasma-grown titanium oxide layers. J. Appl. Phys. 119, 145106 2016-04, 2016 mehr… BibTeX Volltext ( DOI )

2015

Gagliardi, A.; Auf der Maur, M.; Gentilini, D.; Di Fonzo, F.; Abrusci, A.; Snaith, H.J.; Divitini, G.; Ducati, C.; Di Carlo, A.: The real TiO 2/HTM interface of solid-state dye solar cells: role of trapped states from a multiscale modelling perspective. Nanoscale. Jan 21;7(3):1136-44 2015-01, 2015, 1136 - 1144 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Pecchia, A.: How to reconcile Information theory and Gibbs-Herz entropy for inverted populated systems. arXiv:1503.02824v1 [physics.class-ph], 2015-03, 2015, 1-6 mehr… BibTeX
Gentilini; D.; Gagliardi, A.; Franco, A.A.; Sauvage, F.; Di Carlo, A.: A Drift-Diffusion Study on Charge Unbalancing Effects in Dye-Sensitized Solar Cells. J. Electrochem. Soc. volume 162, issue 10, H753-H758, 2015-07, 2015, H753-H758 mehr… BibTeX Volltext ( DOI )
Mahmoud, A.; Gagliardi, A.; Lugli, P.: Atomistic study of three-leg molecular devices. Organic Electronics Volume 24, September Pages 37–42 2015-09, 2015, 37-42 mehr… BibTeX Volltext ( DOI )
Nau, S.; Wolf, C.; Popovic, K.; Blümel, A.; Santoni, F.; Gagliardi, A.; Di Carlo, A.; Sax, S.; List-Kratochvil, E.J.W.: Inkjet‐Printed Resistive Switching Memory Based on Organic Dielectric Materials: From Single Elements to Array Technology. Advanced Electronic Materials Volume 1, Issue 1-2 2015-01, 2015 mehr… BibTeX Volltext ( DOI )
Zampetti, A.; Fallahpour, A.H.; Dianetti, M.; Salamandra, L.; Santoni, F.; Gagliardi, A.; Auf der Maur, M.; Brunetti, F.; Reale, A.; Brown, T.; Di Carlo, A.: Influence of the interface material layers and semiconductor energetic disorder on the open circuit voltage in polymer solar cells. J. Polym. Sci., Part B: Polym. Phys. Wiley Periodicals, Inc. 2015-02, 2015 mehr… BibTeX Volltext ( DOI )
Zampetti, A.; Fallahpour, A.H.; Dianetti, M.; Salamandra, L.; Santoni, F.; Gagliardi, A.; Auf der Maur, M.; Brunetti, F.; Reale, A.; Brown, T.M.; Di Carlo, A.; Scholes, C.A.; Jin J.; Stevens, G.W.; Kentish, S.E.: Ran Tao and Sindee L. Simon Bulk and Shear Rheology of Silica/Polystyrene Nanocomposite: Reinforcement and Dynamics. Journal of Polymer Science Part B: Polymer Physics Volume 53, Issue 8, pages 545-614 i–ii 2015-04, 2015, 545-614 i-ii mehr… BibTeX Volltext ( DOI )

2014

Fallahpour, A.H.; Gagliardi, A.; Santoni, F.; Gentilini, D.; Zampetti, A.; Auf der Maur, M.; Di Carlo, A.: Modeling and simulation of energetically disordered organic solar cells. J. Appl. Phys. 116, 184502 2014-01, 2014 mehr… BibTeX Volltext ( DOI )
Fallahpour, A.H.; Gagliardi, Gentilini, D.; Zampetti, A.; Santoni, F.; Auf der Maur, M.; Di Carlo, A.: Optoelectronic simulation and thickness optimization of energetically disordered organic solar cells. Journal of Computational Electronics Volume 15, Issue 11, November Pages 2792–2801 2014-08, 2014, 933 - 942 mehr… BibTeX Volltext ( DOI )
Lykkebo, J.; Gagliardi, A.; Pecchia, A.; Solomon, G.C.: IETS and quantum interference: Propensity rules in the presence of an interference feature. J. Chem. Phys. 141, 124119 2014-01, 2014 mehr… BibTeX Volltext ( DOI )
Santoni, F.; Gagliardi, A.; Auf der Maur, M.; Di Carlo, A.: Charge trapping models of resistance switching in organic bistable devices with embedded nanoparticles. Organic Electronics Volume 15, Issue 11, November Pages 2792–2801 2014-11, 2014, 2792 - 2801 mehr… BibTeX Volltext ( DOI )
Santoni, F.; Gagliardi, A.; Auf der Maur, M.; Di Carlo, A.: The relevance of correct injection model to simulate electrical properties of organic semiconductors. Organic Electronics Volume 15, Issue 7, July Pages 1557–1570 2014-07, 2014, 1557 - 1570 mehr… BibTeX Volltext ( DOI )

2013

Deak, P.; Aradi, B.; Gagliardi, A.; Huy, H.A.; Penazzi, G.; Yan, B.; Wehling, T.; Frauenheim, T.: The possibility of a field effect transistor based on Dirac-particles in semiconducting anatase-TiO2 nanowires. Nano Lett., , 13 (3), pp 1073–1079 2013-02, 2013, 1073 - 1079 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Di Carlo, A.: Free energy potential and temperature with information exchange. Statistical Mechanics (cond-mat.stat-mech) arXiv:1305.2107 [cond-mat.stat-mech] 2013-05, 2013 mehr… BibTeX
Gagliardi, A.; Pecchia, A.; Di Carlo, A.: Kinetic and thermodynamic temperatures in quantum systems. Statistical Mechanics (cond-mat.stat-mech) arXiv:1305.2104 [cond-mat.stat-mech] 2013-05, 2013 mehr… BibTeX
Lykkebo, J.; Gagliardi, A.; Pecchia, A.; Solomon, G.C.: Strong Overtones Mode Inelastic Electron Tunneling Spectroscopy with Cross-Conjugated Molecules: A Prediction from Theory. ACS Nano, 7 (10), pp 9183–9194 2013-09, 2013, 9183 - 9194 mehr… BibTeX Volltext ( DOI )
Tagliaferro, R.; Gentilini, D.; Mastroianni, S., Zampetti, A.; Gagliardi, A.; Brown, T.M.; Reale, A.; Di Carlo, A.: Integrated tandem dye solar cells. RSC Adv., 2013,3, 20273-20280 2013-08, 2013 mehr… BibTeX Volltext ( DOI )

2012

Gagliardi, A.; Di Carlo, A.: Innovative structure for dye solar cells. Optical and Quantum Electronics June Volume 44, Issue 3-5, pp 141-147 2012-06, 2012, 141 - 147 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Di Carlo, A.: Generalization of thermodynamic potentials including information. Physica A: Statistical Mechanics and its Applications Volume 391, Issue 24, 15 December Pages 6337–6346 2012--12, 2012, 6337 - 6346 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Gentilini, D.; Di Carlo, A.: Charge transport in Solid-state Dye-Sensitized Solar cells. J. Phys. Chem. C 116 (45), pp 23882–23889 2012-10, 2012, 23882 - 23889 mehr… BibTeX Volltext ( DOI )
Gentilini, D.; Gagliardi, A.; Auf der Maur, M.; Vesce, L.; D'ercole, D.; Brown, T.M.; Di Carlo, A.: Correlation between cell performance and physical transport parameters in dye solar cells. J. Phys. Chem. C 116 (1), pp 1151–1157 2012-11, 2012, 1151 - 1157 mehr… BibTeX Volltext ( DOI )
Gentilini, D.; Gagliardi, A.; Di Carlo, A.: Dye solar cells efficiency maps: a parametric study. Find out how to access preview-only content Optical and Quantum Electronics June Volume 44, Issue 3-5, pp 155-160 2012-06, 2012, 155 - 160 mehr… BibTeX Volltext ( DOI )
Lykkebo, J.; Romano, G.; Gagliardi, A.; Pecchia, A.; Di Carlo, A.; Solomon, G.C.: Calculating inelastic electron tunneling spectra: Exploring chemical space. Abstracts of Papers of the American Chemical Society 2012-08, 2012 mehr… BibTeX

2011

Auf der Maur, A.; Gagliardi, A.; Di Carlo, A.: Physics based simulation of dye solar cells. Optical and Quantum Electronics, 1-7 2011-01, 2011, 71 - 72 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Auf der Maur, M.; Di Carlo, A.: Theoretical Investigation of a Dye Solar Cell Wrapped Around an Optical Fiber. IEEE Journal of Quantum Electronics, 47, 9 1214 2011-09, 2011, 1214 - 1221 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Auf der Maur, M.; Gentilini, D.; Di Carlo, A.: Simulation of dye solar cells: through and beyond one dimension. Journal of Computational Electronics (Impact Factor: 1.37). 12;10(4):424-436 2011-12, 2011, 424 - 436 mehr… BibTeX Volltext ( DOI )
Gentilini, D.; Gagliardi, A.; Auf der Maur, M.; Vesce, L.; D'ercole, D.; Brown, T.M.; Di Carlo, A.: Correlation between cell performance and physical transport parameters in dye solar cells. The Journal of Physical Chemistry C, 116(1), 1151-1157., 2011, 1151 - 1157 mehr… BibTeX Volltext ( DOI )

2010

Chiappafreddo, P.; Gagliardi, A.: The photovoltaic market facing the challenge of organic solar cells: economic and technical perspectives. Transit Stud Rev (2010) 17:346-355 2010-05, 2010 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Mastroianni, S.; Gentilini, F.; Giordano, F; Reale, A.; Brown, T.; Di Carlo, A.: Multiscale Modelling of Dye Sensitized Solar Cell and Comparison with Experimental Data. IEE Journal of Selected Topics in Quantum Electronics, 16, 1611 2010-12, 2010, 1611 - 1618 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Romano, G.; Pecchia, A.; Di Carlo, A.: Simulation of Inelastic Scattering in Molecular Junctions: Application to Inelastic Electron Tunneling Spectroscopy and Dissipation Effects. Journal of Computational and Theoretical Nanoscience, Volume 7, Number 12, December pp. 2512-2526(15) 2010-10, 2010, 2512 - 2526 mehr… BibTeX Volltext ( DOI )
Gentilini, D.; D'Ercole, D.; Gagliardi, A.; Brunetti, A.; Reale, A.; Brown, T.; Di Carlo, A.: Analysis and simulation of incident photon to current efficiency in dye sensitized solar cells. Superlattices and Microstructures Volume 47, Issue 1, January, Pages 192–196 2010-01, 2010, 192 - 196 mehr… BibTeX Volltext ( DOI )
Romano, G.; Gagliardi, A.; Pecchia, A.; Di Carlo, A.: Heating and Cooling mechanisms in singlemolecule junctions. Phys. Rev. B 81, 115438 2010-03, 2010 mehr… BibTeX Volltext ( DOI )

2009

Gagliardi, A.; Auf der Maur, M.; Gentilini, D.; Di Carlo, A.: Modeling of Dye sensitized solar cells using a finite element method. Journal of Computational Electronics October Volume 8, Issue 3-4, pp 398-409 2009-10, 2009, 398 - 409 mehr… BibTeX Volltext ( DOI )

2008

Gagliardi, A.; Romano, G.; Pecchia, A.; Di Carlo, A.; Frauenheim, T.; Niehaus, T.A.: Electron-phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects. New J. Phys. 10 065020 2008-06, 2008 mehr… BibTeX Volltext ( DOI )
Pecchia, A.; Romano, G.; Di Carlo, A.; Gagliardi, A.; Frauenheim, T.: Joule heating in molecular tunnel junctions: application to C60. J comput Electron 7: 384 - 389 2008-05, 2008 mehr… BibTeX Volltext ( DOI )
Schulze, G.; Franke, K.J.; Gagliardi, A.; Romano, G.; Lin, C.; Da Rosa, A.; Niehaus, T.A.; frauenheim, T; Di Carlo, A.; Pecchia, A.; Pascual, J.I.: Resonant electron heating and molecular phonon cooling in single C60 junctions. Phys. Rev. Lett. 100, 136801 – Published 2 April 2008-03, 2008 mehr… BibTeX Volltext ( DOI )

2007

Gagliardi, A.; Niehaus, T.A.; Frauenheim, T.; Pecchia, A.; Di Carlo, A.: Quasiparticle Correction for Electronic Transport in Molecular Wires. Journal of Computational Electronics September Volume 6, Issue 1-3, pp 345-348 2007-09, 2007, 345 - 348 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Solomon, G.C.; Pecchia, A.; Di Carlo, A.; Frauenheim, T.; Reimers, J.R.; Hush, N.S.: A Priori Method for Propensity Rules for Inelastic Electron Tunneling Spectroscopy of Single-Molecule Conduction. Physical Review B, vol. 75, Issue 17, id. 174306 2007-05, 2007 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.: Theoretical modeling and simulation of electron-phonon scattering processes in molecular electronic devices. Dissertation 2007 TU Paderborn urn:nbn:de:hbz:466-2007081626, 2007 mehr… BibTeX
Pecchia, A., Gagliardi, A.; Solomon, G.C.; Di Carlo, A.; Frauenheim, T.; Reimers J.R.: Heat dissipation and nonequilibrium phonon distributions in molecular devices. Journal of Computational Electronics, 6 (1), 335-339 2006-05 (335 - 339), 2007 mehr… BibTeX
Reimers, J.R.; Solomon, G.C.; Gagliardi, A.; Bilic, A.; Hush, N.S.; Frauenheim, T.; Di Carlo, A.; Pecchia, A.: The Green’s Function Density-Functional Tight-Binding (gDFTB) Method for Molecular-Electronic Conduction. J. Phys. Chem. A, 2007, 111 (26), pp 5692–5702, 2007, 5692 - 5702 mehr… BibTeX Volltext ( DOI )
Sacconi, F.; Persson, M.P.; Povolotskyi, M.; Latessa, L.; Pecchia, A.; Gagliardi, A.; Balint, A.; Fraunheim, T.; Di Carlo, A.: Electronic and transport properties of silicon nanowires. Journal of Computational Electronics September Volume 6, Issue 1-3, pp 329-333 2007-09, 2007, 329 - 333 mehr… BibTeX Volltext ( DOI )

2006

Pecchia, A., Gagliardi, A.; Solomon, G.C.; Di Carlo, A.; Frauenheim, T.; Reimers J.R.: Incoherent tunneling and heat dissipation in molecular bridges. J. Phys.: Conf. Ser. 35 349 2006-01, 2006 mehr… BibTeX Volltext ( DOI )
Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.; Reimers, J.R.; Hush, N.S.: Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements. Nano Lett. Nov;6(11):2431-7 2006-11, 2006 mehr… BibTeX
Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.; Reimers, J.R.; Hush, N.S.: Understanding the Inelastic Electron-Tunneling Spectra of Alkanedithiols on Gold. J. Chem. Phys. 124, 094704 2006-03, 2006 mehr… BibTeX Volltext ( DOI )
Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.; Reimers, J.R.; Hush, N.S.: The Symmetry of Single Molecule Conduction. J. Chem. Phys. 125, 184702 2006-11, 2006 mehr… BibTeX Volltext ( DOI )

2005

Pecchia, A.; Di Carlo, A.; Gagliardi, A.; Niehaus, T.A.; Frauenheim, T.: Atomistic Simulation of Electronic Transport in Organic Nanostructures: Electron-Phonon and Electron-Electron Interactions. Journal of Computational Electronics, 4, 79 2005-01, 2005, 104 - 105 mehr… BibTeX Volltext ( DOI )

2004

Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.: Incoherent Electron-Phonon Scattering in Octanethiols. Nano Letters, 4 (11), pp 2109–2114 2004-09, 2004, 2109 - 2114 mehr… BibTeX Volltext ( DOI )

Books & Patents

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2017

Auf der Maur, M.; Albes, T.; Gagliardi, A.: Thin-film Solar Cells. In: Joachim Piprek, NUSOD Institute LLC, Newark DE USA (Hrsg.): Handbook of Optoelectronic Device Modeling and Simulation: Lasers, Modulators, Photodetectors, Solar Cells, and Numerical Methods - Volume Two, Series: Series in Optics and Optoelectronics, VIII. Solar Cells, 43. 2017-09. CRC Press, Taylor & Francis Group, 2017 mehr… BibTeX

2006

Gagliardi, A.; Solomon, G.C.; Pecchia, A.; Di Carlo, A.; Frauenheim, T.; Reimers, J.R.; Hush, N.S.: Simulation of Inelastic Tunneling in Molecular Bridges. In: Editors: Saraniti, Marco, Ravaioli, Umberto (Eds.) (Hrsg.): Nonequilibrium Carrier Dynamics in Semiconductors. Springer Vieweg, 2006 mehr… BibTeX
Pecchia, A.; Latessa, L.; Gagliardi, A.; Frauenheim, T.; Di Carlo, A.: The gDFTB Tool for Molecular Electronics in Molecular and Nano Electronics: Analysis, Design and Simulation. In: J. Seminario (Hrsg.): Molecular and Nano Electronics: Analysis, Design and Simulation, 1st Edition Vol. 17 2006-10. Elsevier B.V., 2006 mehr… BibTeX

Conference, Workshop & Seminar Talks, Papers & Posters

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2023

Maur, Matthias Auf der; Phan, Anh-Luan; Soccodato, Daniele; Vito, Alessia Di; Pecchia, Alessandro: Multiscale Approaches for Electronic Device Simulation. 2023 IEEE Nanotechnology Materials and Devices Conference (NMDC), IEEE, 2023 mehr… BibTeX Volltext ( DOI )

2022

A. Singh, A. Gagliardi: Drift-diffusion and Machine Learning for High Efficiency Perovskite-Perovskite based Tandem Solar Cells. International Conference on Hybrid and Organic Photovoltaics, Proceedings (HOPV19), nanoGE Fundació Scito, 2022Roma, Italy, 14-16 Sep 2022-09 mehr… BibTeX
G.A. Siddiqui, A. Gagliardi: Enhancing the sampling of configuration space using machine learning. 1st Plenary meeting of ARTEMIS, 20227-9 November 2022 mehr… BibTeX
I. Kouroudis, C. Lampe, M. Harth, A. Urban, A. Gagliardi: Automated Experiment Guiding of CsPbBr3 Perovskite Quantum Dots. The 23rd Sde Boker Symposium on Solar Electricity Production, 2022September 5 – 7, 2022 mehr… BibTeX
L. Katzenmeier, M. Gößwein, A.S. Bandarenka: Charge Distribution in polarized Li-ion Solid Electrolytes: A kinetic Monte Carlo Approach. 32nd Topical Meeting of the International Society of Electrochemistry, 2022 mehr… BibTeX
M. Gößwein: Local Temporal Acceleration in Kinetic Monte Carlo Models. TheoBiophysics Podcast, 2022 mehr… BibTeX
M. Gößwein, A. Gagliardi: Origin of Exciton Dissociation in Hybrid Organic-Aqueous Electrolyte Devices. GEP-SLAP2022 Congress, 2022XVI Meeting of the Specialized Group of Polymers – GEP 2022 and XVII Latin American Symposium of Polymers - SLAP 2022 mehr… BibTeX
M. Gößwein, A. Gagliardi: Kinetic Monte Carlo Simulation of the Organic-Aqueous Electrolyte Interface. ECS Workshop on Advances in the Physics and Chemistry of Energy Conversion and Storage, 2022 mehr… BibTeX
M. Harth, I. Kouroudis, L. Vesce, M. Stefanelli, A. Di Carlo, A. Gagliardi: Machine vision based characterization of perovskite thin film properties. The 23rd Sde Boker Symposium on Solar Electricity Production, 2022September 5 – 7, 2022 mehr… BibTeX
Poonam, K. Kollmannsberger, E. Mosconi, R.A. Fischer, W. Kaiser, A. Gagliardi: Encapsulation of Pt-based clusters in ZIF-8: Insights from First-Principles Simulations. The second international e-conversion conference held at Venice International University (VIU), 2022 mehr… BibTeX
S. Thaler, F. Mayr, S. Thomas, A. Gagliardi, J. Zavadlav: Partial Charge Assignment to Metal Organic Frameworks through Active Learning. e-conversion conference, 2022 mehr… BibTeX
S. Thaler, F. Mayr, S. Thomas, A. Gagliardi, J. Zavadlav: Partial Charge Assignment to Metal Organic Frameworks through Active Learning. ARTEMIS 1st Plenary meeting, 2022 mehr… BibTeX
W. Kaiser, K. Hussain, A. Singh, A. A Alothman, D. Meggiolaro, A. Gagliardi, E. Mosconi, F. De Angelis: Defect formation and healing at grain boundaries in lead-halide perovskites. Journal of Materials Chemistry A, 2022 mehr… BibTeX
W. Kaiser, N. Phung, A. Abate, A. Gagliardi: 3D Simulation of Ion Migration within the Microstructure of Perovskite Solar Cells. International Conference on Hybrid and Organic Photovoltaics, Proceedings (HOPV19), presentation 124, nanoGE Fundació Scito, 2022Roma, Italy, 14-16 Sep 2022-09 mehr… BibTeX Volltext ( DOI )

2021

Rinderle, M.; Gagliardi, A.: Machine Learning & multiscale simulations: toward fast screening of organic semiconductor materials. International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD), IEEE Explore Library, 2021Torino, Italy 13-17 Sep 2021-09 mehr… BibTeX Volltext ( DOI )

2020

Ahrens, V.; Mendisch, S.; Kaiser W.; Kiechle, M.; Becherer, M.: FIB Induced Formation of Artificial Skyrmion Bubble Lattices. 710. WE-Heraeus-Seminar / Spin Transport in Complex Magnetic Structures Congress, 2020Bad Honnef, 08 - 10 Jan 2020-01 mehr… BibTeX
Gagliardi, A.; Mayr, F.: Machine-learning Based Screening of Mixed Perovskites. Proceedings of Online Meetup: Methods to Analyze Stability of Perovskite-Type Absorbers and Solar Cells (StabPero) Online, Invited Speaker, Alessio Gagliardi, presentation 002 31.05.2020, nanoGE, 2020Online, Spain, June 2-3 2020-05 mehr… BibTeX
Gagliardi, A.; Schramm, L.; Mayr, F.: 11:40 - 11:55 1B-I2 Gagliardi, Alessio Technische Universitaet Muenchen Disentangling generative features for Machine Learning based screening of 2D-Perovskites. 1B I2 Session 1B Organizer 1B Computation of Halide Perovskites, 202008-09 Sept2020-09 mehr… BibTeX
Hussain, K.; Kaiser, W.; Gagliardi, A.: Role of Interface Energetics and Off-diagonal Disorder in Bulk Heterojunction Organic Solar Cells. IEEE 20th International Conference on Nanotechnology (IEEE-NANO), IEEE Digital Library, 2020Montreal, QC, Canada 29-31 July 2020-07 mehr… BibTeX Volltext ( DOI )
Kaiser, W.; Meggiolaro, D.; Mosconi, E.; Gagliardi, A.; De Angelis, F.: Ab initio Molecular Dynamics of Defect Migration in Lead-Halide Perovskite Grain Boundaries. Computation of Halide Perovskites Session 1A-2 nanoGe presentation Opening Organizer 1A, 202008-09 Sept 2020-09 mehr… BibTeX
Pellegrino, C.; Gagliardi, A.; Zimmermann, C.G.: Admittance Spectroscopy on Irradiated GaAs Component Cells: Defect Analysis and Characterization. 47th IEEE Photovoltaic Specialists Conference (PVSC), IEEE Digital Explorer, 2020Calgary OR Canada, 15-21 June 2020-06 mehr… BibTeX Volltext ( DOI )
Singh, A.; Gagliardi, A.: Role of Ion-Assisted Recombination and Grain Boundaries in Perovskite Solar Cell Hysteresis and Efficiency. IEEE 20th International Conference on Nanotechnology (IEEE-NANO), IEEE Digital Library, 2020Montreal, QC, Canada 29-31 July 2020-07 mehr… BibTeX Volltext ( DOI )

2019

Ahrens, V.; Mendisch, S.; Kaiser W.; Kiechle, M.; Becherer, M.: Towards Skyrmionic Devices – A feasibility Study. JEMS (Joint European magnetic Symposia) Congress , 2019Uppsala, Sweden, 26-30 Aug 2019-08 mehr… BibTeX
Ahrens, V.; Mendisch, S.; Kaiser W.; Kiechle, M.; Becherer, M.: FIB tuned magnetic multilayers for Skyrmions. Skyrmionics Workshop (SPICE) , 2019Mainz, Germany, 17-19 Sep 2019-09 mehr… BibTeX
Gagliardi, A.: Out-of-equilibrium aspects, Font Size: Non-equilibrium efficiency study of organic solar cells using stochastic thermodynamics. StatPhys 27 Main Conference Topic 2: Out-of-equilibrium aspects Gagliardi, presentation, 2019Buenos Aires, Argentina, 08-12 July 2019-07 mehr… BibTeX
Gagliardi, A.; Kaiser, W.: Non-equilibrium efficiency study of organic solar cells using stochastic thermodynamics. StatPhys 27 Main Conference, proceedings, Poster, 2019Buenos Aires, Argentina, 08-12 July 2019-07 mehr… BibTeX
Gagliardi, A.; Stanley, J.: Novel Machine Learning Method for Stability and Energy Bandgap Prediction of Lead Free Perovskite Materials. Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19), presentation, 2019Rome, Italy, 12-15 May 2019-05 mehr… BibTeX
Hussain K.; Albes T.; Murthy N.S.L.; Xu L.; Hsu W.P.J.; Gagliardi, A.: Charge Transfer Mechanism in Dilute Donor Organic Solar cells. European Materials Research Society Spring Meeting, Poster B5.24, 2019Nice, France, 27-31 May 2019-05 mehr… BibTeX
Kaiser, W.; Gagliardi, A.: An information picture of the Coulomb interaction between localized charge carriers. StatPhys 27 Main Conference, proceedings, Poster, 2019Buenos Aires, Argentina, 08-12 July 2019-07 mehr… BibTeX
Kaiser, W.; Phung, N.; Abate, A.; Gagliardi, A.: 3D simulation of ion migration within the microstructure of perovskite solar cells. Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19), presentation 124, nanoGe, 2019Rome, Italy, 12-15 May 2019-05 mehr… BibTeX Volltext ( DOI )
Rinderle, M.; Lederer, J.; Kaiser, W.; Gagliardi, A.: Machine learning for predicting charge transfer integrals in organic thin films. European Materials Research Society Spring Meeting, Presentation AA.6.2, 2019Nice, France, 27-31 May 2019-05 mehr… BibTeX
Rinderle, M.; Speckbacher, M.; Tornow, M.; Gagliardi, A.: A kinetic Monte Carlo simulation of filament formation in memristive devices. European Materials Research Society Spring Meeting, Poster AA.P.44, 2019, 2019Nice, France, 27-31 May 2019-05 mehr… BibTeX
Rück, M.; Gagliardi, A.: Data-Driven Electrocatalyst Designs for Efficient Oxygen Reduction. SunCat Summer Institute , Poster, 2019Stanford CA USA, 12-16 Aug 2019-08 mehr… BibTeX
Rück, M.; Gagliardi, A.: Optimized Platinum Electrocatalyst Designs for Efficient Oxygen Reduction. EuropaCat Poster, 2019Aachen Germany, 18-23 Aug 2019-08 mehr… BibTeX
Rück, M.; Gagliardi, A.: Tailoring Shapes and Sizes of Pure Pt Electrocatalysts to Improve the Oxygen Reduction Activity. ECS Meeting Abstracts, Abstract MA2019-02 1531 I01D-01 Pt Cathode Catalysts, presentation, The Electrochemical Society ECS, 2019Atlanta GA USA, 13-17 Oct 2019-10 mehr… BibTeX
Singh, A.; Gagliardi, A.: Drift-diffusion and Machine Learning for High Efficiency Perovskite-Perovskite based Tandem Solar Cells. Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19), Poster 027, nanoGe, 2019Rome, Italy, 12-15 May 2019-05 mehr… BibTeX
Singh, A.; Radicchi, E.; Fantacci, S.; De Angelis, F.; Gagliardi, A.: Theoretical Investigation of Interface Electrostatics of Solid-State Dye-Sensitized Solar cells. Dyenamo DSSC Conference, presentation, 2019Uppsala, Sweden, 14-15 Oct 2019-10 mehr… BibTeX

2018

Gagliardi, A.: Simulation of Perovskite Solar Cells: the Role of Internal Interfaces. nanoGe Fall Meeting Proceedings of nanoGe Fall Meeting (FallMeeting18) presentation 245, S8 Modelling Perovskite Solar Cells from the Microscale to the Macroscale , nanoGe is supported by Fundació Scito, 2018Torremolinos, Spain, 22-26 Oct 2018-10 mehr… BibTeX
Gagliardi, A.; Singh, A.; Kaiser, W.: Simulation of ion migration in perovskite solar cells using a kinetic Monte Carlo/drift diffusion numerical model and analysis of the impact on device performance. International Conference on Hybrid and Organic Photovoltaics Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18), Oral Presentation 099, nanoGe, HOPV, 2018Benidorm Spain, May 28-31, 2018-05 mehr… BibTeX Volltext ( DOI )
Gagliardi, Al; Stanley, J.; Kaiser, W.: Machine Learning Bandgaps of Inorganic Mixed Halide Perovskites. Materials Research Society Fall Meeting , Materials Research Society (MRS), Session ET04.11.06, presentation, 2018Boston MA USA, 25-30 Nov 2018-11 mehr… BibTeX
Kaiser, W.; Gagliardi, A.: Enhanced thermodynamic efficiency study of excitonic solar cells. International Conference on Hybrid and Organic Photovoltaics Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18), Poster 135, nanoGe, HOPV, 2018Benidorm Spain, May 28-31, 2018-05 mehr… BibTeX
Kaiser, W.; Lederer, J.; Gagliardi, A.: Machine Learning Based Ab Initio Numerical Study of Charge Transport within Non-Crystalline Organic Semiconductors. Materials Research Society Fall Meeting , Materials Research Society (MRS), Poster EP05.14.22, 2018Boston MA USA, 25-30 Nov 2018-11 mehr… BibTeX
Kaiser, w.; Rinderle, M.; Gagliardi, A.: Impact of the Level and Orientation of Crystallinity on Charge Transport in Semi-Crystalline Organic Semiconductors. IEEE 18th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2018Cork, Ireland, 23-26 July 2018-07 mehr… BibTeX Volltext ( DOI )
Popp, J.; Kaiser, W.; Gagliardi, A.: Simulation of Enhanced Exciton Diffusion in Organic Solar Cells with Phosphorescent Sensitizers. IEEE 18th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2018Cork, Ireland, 23-26 July 2018-07 mehr… BibTeX Volltext ( DOI )
Rück, M.; Gagliardi, A.: Rapid Computation of Mass Activities of Nanostructured Platinum Electrocatalysts for the Oxygen Reduction Reaction. Congress: Designing Nanoparticle Systems for Catalysis Faraday Discussion, Royal Society of Chemistry RSC, 2018London, UK, 16-18 May 2018-05 mehr… BibTeX
Rück, M.; Gagliardi, A.: Nanostructuring Pure Platinum Shapes and Sizes for Efficient Oxygen Electroreduction. Materials Research Society Fall Meeting , Materials Research Society (MRS), 2018Boston MA USA, 25-30 Nov 2018-11 mehr… BibTeX
Stanley, J.; Gagliardi, A.: Machine Learning Bandgaps of Inorganic Mixed Halide Perovskites. IEEE 18th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2018Cork, Ireland, 23-26 July 2018-07 mehr… BibTeX Volltext ( DOI )

2017

Darwish, M.; Gagliardi, A.: Modelling and simulation of trap densities in organic thin films. IEEE 17th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2017Pittsburgh PA USA 25-28 July 2017-07 mehr… BibTeX Volltext ( DOI )
Meister, T.; Ellinger, F.; Bartha, J.W.; Berroth, M.; Burghartz, J.; Claus, M.; Frey, L.; Gagliardi, A.; Grundmann, M.; Hesselbarth, J.; Klauk, H.; Leo, K.; Lugli, P.; Mannsfeld, S.; Manoli, Y.; Negra, R.; Neumaier, D.; Pfeiffer, U.; Riedl, T.; Scheinert, S.; Scherf, U.; Thiede, A.; Troster, G.; Vossiek, M.; Weigel, R.; Wenger, C.; Alavi, G.; Becherer, M.; Chavarin, C.A.; Darwish, M.; Ellinger, M.; Fan, C.-Y.; Fritsch, M.; Grotjahn, F.; Gunia, M.; Haase, K.; Hillger, P.; Ishida, K.; Jank, M.; Knobelspies, S.; Kuhl, M.; Lupina, G.; Naghadeh, S.M.; Munzenrieder, N.; Ozbek, S.; Rasteh, M.; Salvatore, G.A.; Schrufer, D.; Strobel, C.; Theisen, M. et al.: Program FFlexCom — High frequency flexible bendable electronics for wireless communication systems. IEEE International Conference on Microwaves, Antennas, Communications and Electronic Systems (COMCAS), IEEE Xplore Digital Library, 2017Tel Aviv, Israel, 13-15 Nov 2017-11, 1-6 mehr… BibTeX Volltext ( DOI )

2016

Auf der Maur, M.; Pecchia, A.; Penazzi, G.; Gagliardi, A.; Santoni, F.; Di Carlo, A.: Multiscale approaches for electronic device simulation. 19th European Conference on Mathematics for Industry ECMI , 2016Santiago de Compostela, 13-17 June 2016-06 mehr… BibTeX

2015

Albes, T.; Lugli, P.; Gagliardi, A.: Establishing an Interface between Kinetic Monte Carlo and Drift Diffusion Simulations of Organic Bulk-Heterojunction Solar Cells to Investigate the Effect of the Effective Medium Approach. International Conference on Hybrid and Organic Photovoltaics HOPV15, D3.03 Lecture, 2015Rome, Italy, 01-14 May 2015-05 mehr… BibTeX
Albes, T.; Lugli, P.; Gagliardi, A.: Kinetic Monte Carlo simulations to Investigate The effects of interfaces in organic photovoltaic cells including a realistic blend morphology. Simulation of Semiconductor Processes and Devices (SISPAD), International Conference on , IEEE Xplore Digital Library, 2015Washington DC USA, 09-11 Sep 2015-09 mehr… BibTeX Volltext ( DOI )
Di Carlo, A.; Gentilini, D.; Gagliardi, A.: Simulation of solid-state dye solar cells based on organic and perovskite sensitizers. Proc. SPIE 9357, Physics and Simulation of Optoelectronic Devices XXIII, 935711 (March 16,), Inernational Society for Optics and Photonics SPIE Digital Library, 2015San Francisco CA USA, 07 Feb 2015-02 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Albes, T.; Lugli, P.: Kinetic Monte Carlo and Drift-Diffusion simulations to investigate the effects of interfaces in organic photovoltaic cells including a realistic blend morphology. International Conference on Hybrid and Organic Photovoltaics HOPV15, P1.98 Poster, 2015Rome, Italy, 10-14 May 2015-05 mehr… BibTeX

2014

Albes, T.; Popescu, B.; Popescu, D.; Arca, F.; Lugli, P.: Optimization of Organic Solar Cells by Kinetic Monte Carlo Simulations. 14th IEEE International Conference on Nanotechnology, 2014Toronto, Canada 18-21 Aug 2014-08 mehr… BibTeX
Albes, T.; Popescu, B.; Popescu, D.; Loch, M.; Arca, F.; Lugli, P.: Kinetic Monte Carlo Modeling of Low-Bandgap Polymer Solar Cells. 40th IEEE Photovoltaic Specialists Conference, 2014Denver CO USA 08-13 June 2014-06 mehr… BibTeX
Gagliardi, A.; Auf der Maur, M.; Di Fonzo, F.; Abrusci, A.; Snaith, H.; Divitini, G.; Ducati, C.; Di Carlo, A.: Multiscale simulation of solid state dye sensitized solar cells including morphology effects. Computational Electronics (IWCE), International Workshop on, 1--4 (2014) , 2014Paris, France 03-06 June 2014-06 mehr… BibTeX
Gagliardi, A.; Auf der Maur, M.; Di Fonzo, F.; Abrusci, A.; Snaith, H.; Divitini, G.; Ducati, C.; Di Carlo, A.: Morphology Effects in Dye Solar Cells. 17th International Workshop on Computational Electronics IWCE , 2014Paris, France, 03 - 06 June 2014-06 mehr… BibTeX
Mahmoud, A.; Gagliardi, A.; Lugli, P.: Theoretical Study on Conductance Switching of Single-Molecule Devices. Nanotechnology (IEEE-NANO), 14th IEEE Conference on, 1--4 , 2014Toronto, Canada 18-21 Aug 2014-08 mehr… BibTeX
Penazzi, G.; Deak, P.; Aradi, B.; Wehling, T.; Gagliardi, A.; Huy H.A.; Yan, B.; Frauenheim, T.: TiO2 Nanowires as a Wide Bandgap Dirac Material: a numerical study of impurity scattering and Anderson disorder. MRS Proceedings 1659, mrsf13--1659 , 2014San Francisco CA USA 21-15 Apr 2014-04 mehr… BibTeX

2012

Gentilini, D.; Gagliardi, A.; Auf der Maur, M.; Di Carlo, A.: Modeling and simulation Dye Solar Cells: extraction of parameters and trap states. SESSION W4 (WED 1:50-2:50) , 2012Vienna, Austria, 2012-01 mehr… BibTeX
Santoni, F.; Gagliardi, A.; Di Carlo, A.: Simulation of space charge limited organic non volatile memory elements. MRS Proceedings 1430 (1) 2012-01, 2012 mehr… BibTeX

2010

Auf der Maur, M.; Gagliardi, A.; Di Carlo, A.: Physics based simulation of dye solar cells. Numerical Simulation of Optoelectronic Devices (NUSOD), 10th International Conference on , IEEE Xplore Digital Library, 2010Atlanta GA USA, Sep 06 - 09, 2010-09 mehr… BibTeX Volltext ( DOI )
Gagliardi, A.; Gentilini, D.; Giordano, F.; Auf der Maur, M.; Di Carlo, A.: Analysis of changes in efficiency by simulating dye-sensitized solar cells varying the characteristics of TiO2. Proc. SPIE 7597, Physics and Simulation of Optoelectronic Devices XVIII, 75970A Physics and Simulation of Optoelectronic Devices XVIII , 2010San Francisco CA USA, Jan 23, 2010-01 mehr… BibTeX Volltext ( DOI )

2009

Gagliardi, A.; Auf der Maur, M.; Pecchia, A.; Di Carlo, A.: Dye Solar Cell Simulations Using Finite Element Method. IWCE09: 13th International Workshop on Computational Electronics, pp. 1-4, IEEE Xplore Digital Library, 2009Beijing, China, May 27 - 29, 2009-05 mehr… BibTeX Volltext ( DOI )

2006

Gagliardi, A.; Frauenheim, T.; Pecchia, A.; Di Carlo, A.: Calculating the conductivity of single molecules: Going beyond coherent transport. Abstracts of Papers of the American Chemical Society 232 140, American Chemical Society, 2006Sep 2006-09 mehr… BibTeX
Pecchia, A.; Gagliardi, A.; Niehaus, T.A.; Frauenheim, T.; Di Carlo, A.: GW Corrections of Energy Bandgaps for Coherent Transport Across Molecular Junctions. 11th International Workshop on Computational Electronics (IWCE-11), Talk Session 6, 2006Vienna, Austria, 25-27 May 2006-05 mehr… BibTeX
Reimers, J.R.; Solomon, G.C.; Zheng-Li C.; Hush, N.S.; Gagliardi, A.; Frauenheim, T.; Pecchia, A.; Di Carlo, A.: Application of DFTB in molecular electronics. Abstracts of Papers of the American Chemical Society 232 263, American Chemical Society, 2006Sep 2006-09 mehr… BibTeX

2004

Pecchia, A.; Gagliardi, A.; Di Carlo, A.; Frauenheim, T.; Lugli, P.: Electron-phonon scattering in molecular wires. Nanotechnology, 4th IEEE Conference on , IEEE Xplore Digital Library, 200416 - 19 Aug 2004-08 mehr… BibTeX Volltext ( DOI )