Picture of Alessio Gagliardi

Alessio Gagliardi, Prof. Dr. rer. nat.

Technical University of Munich

Place of employment

Associate Professorship of Simulation of Nanosystems for Energy Conversion (Prof. Gagliardi)

Work:
Karlstraße 45-47(2906)/III
80333 München

 

Please see the website of the Department Electrical and Computer Engineering - TUM professors - for further information on Professor Alessio Gagliardi.

Research Interests and CV

  • Finite element based semi-classical transport modeling (development and applications)
  • Kinetic Monte Carlo (development and applications)
  • Atomistic modeling and quantum transport (development and application)
  • Nanostructured photovoltaic devices
  • Nanoelectronics
  • Thermodynamics at the nanoscale
  • Machine learning
  • Electrochemical systems
Curriculum Vitae Prof. Alessio Gagliardi

google scholar profile

google scholar

ORCID ID

Supervising & Tutoring

Supervising and Tutoring

Teaching

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Winter term 2019/20

Summer term 2020


MA: Master Thesis, BA: Bachelor Thesis, DA: Diploma Thesis,
FP: Forschungspraxis, IP: Ingenieurpraxis


Dissertations

2019

Dissertation by Alessio Gagliardi

Gagliardi, A.: Theoretical Modeling and Simulation of Electron-Phonon Scattering Processes in Molecular Electronic Devices, Universität Paderborn, Department Physik.

Publications

10 most important publications
  1. 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). mehr… BibTeX Volltext ( DOI )

  2. 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). mehr… BibTeX Volltext ( DOI )

  3. J Lederer, W Kaiser, A Mattoni, A Gagliardi, Machine Learning–Based Charge Transport Computation for PentaceneAdv. Theory Simul., 180013  (2018). mehr… BibTeX Volltext ( DOI )

  4. 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) mehr… BibTeX Volltext ( DOI )

  5. Gagliardi A.; Abate A.; Mesoporous Electron Selective Contacts Enhance the Tolerance to Interfacial Ions Accumulation in Perovskite Solar CellsACS Energy Letters 12 1-20 (2017). [more…] [BibTeX] [Full text ( DOI )]

  6. Albes T.; Gagliardi, A.;  Charge Pair Separation Dynamics in Organic Bulk‐Heterojunction Solar CellsAdvanced Theory and Simulations 1800032 (2018). mehr… BibTeX Volltext ( DOI )

  7. 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).  mehr… BibTeX Volltext ( DOI )

  8. Schulze G.; Franke K. J.; Gagliardi A.; Romano G.; Lin C.S.; Rosa A.L.; Niehaus T. A.; Frauenheim Th.; Di Carlo A.; Pecchia A.; Pascual J.I.; Resonant Electron Heating and Molecular Phonon Cooling in Single C60 Junctions; Physical Review Letter 100 136801 (2008). [more…] [BibTeX] [Full text ( DOI )]
     
  9. Gagliardi A.; Solomon G. C.; Pecchia A.; Frauenheim Th.; Di Carlo A.; Hush N. S.; Reimers J. R.; A Priori Method for Propensity Rules for Inelastic Electron Tunneling Spectroscopy of Single-Molecule Conduction; Physical Review B 75 174306 (2007). [more…] [BibTeX] [Full text ( DOI )]
     
  10. Solomon G. C.; Gagliardi A.; Pecchia A.; Frauenheim Th.; Di Carlo A.; Reimers J. R.; Hush N. S.; Understanding the Inelastic Electron-Tunneling Spectra of Alkanedithiols on Gold; Journal of Chemical Physics 124 094704 (2006). [more…] [BibTeX] [Full text ( DOI )]

2020

  • 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 2020-05 more… 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 Sept 2020 2020-09 more… BibTeX
  • Hussain, K.; Kaiser, W.; Gagliardi, A.: Effect of Polymer Morphology in Dilute Donor Organic Solar Cells. J. Phys. Chem. C 2020, 124, 6, 3517-3528 2020-01, 2020, 1-33 more… BibTeX Full text ( DOI )
  • Hussain, K.; Kaiser, W.; Gagliardi, A.: Role of Interface Energetics and Off-diagonal Disorder in Bulk Heterojunction Organic Solar Cells. 2020 IEEE 20th International Conference on Nanotechnology (IEEE-NANO), IEEE Digital Library, 2020Montreal, QC, Canada 29-31 July 2020 2020-07 more… BibTeX Full text ( 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 2020, 22(9), 1013 2020-09, 2020 more… BibTeX Full text ( 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 2020, 22(9), 1013 2020-09, 2020 more… BibTeX Full text ( DOI )
  • Kaiser, W.; Gößwein, M.; Gagliardi, A.: Acceleration scheme for particle transport in kinetic Monte Carlo methods. J. Chem. Phys. 152, 174106 (2020) 2020-05, 2020, 12 more… BibTeX Full text ( 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 2020-09 more… 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., 2020, Accepted Manuscript 2020-02, 2020, 1-34 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 2020, XXXX, XXX, XXX-XXX 2020-07, 2020, 1-34 more… BibTeX Full text ( 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. 2020, 11, XXX, 1773-1780 2020-02, 2020, 1-25 more… BibTeX Full text ( DOI )
  • Singh, A.; Gagliardi, A.: Role of Ion-Assisted Recombination and Grain Boundaries in Perovskite Solar Cell Hysteresis and Efficiency. 2020 IEEE 20th International Conference on Nanotechnology (IEEE-NANO), IEEE Digital Library, 2020Montreal, QC, Canada 29-31 July 2020 2020-07 more… BibTeX Full text ( DOI )

2019

  • Albes, T.; Gagliardi, A.: Charge Pair Separation Dynamics in Organic Bulk‐Heterojunction Solar Cells. Adv. Theory Simul. 2018, 1, 2, 8, 1900100, 1800032, 2019-06, 2019, 1-5 more… BibTeX Full text ( 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., 2019, Advance Article 2019-05, 2019 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • 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 2019-07 more… 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 2019-07 more… 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 2019-05 more… BibTeX
  • Garlyyev, B.(1); Kratzl, K.(1); Rück, M.(1); 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 more… BibTeX Full text ( DOI )
  • 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, 2019 Poster B5.24, 2019Nice, France, 27-31 May 2019 2019-05 more… BibTeX
  • 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. 2019, 10, 20, 6097-6104 2019-09, 2019 more… BibTeX Full text ( DOI )
  • 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 2019-07 more… 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 2019-05 more… BibTeX Full text ( DOI )
  • Lederer, J.; Kaiser, W.; Mattoni, A.; Gagliardi, A.: Machine Learning–Based Charge Transport Computation for Pentacene. Advanced Theory and Simulations, Volume2, Issue2 February 2019 1800136 2019-02, 2019, 1-11 more… BibTeX Full text ( 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 . 2019; 27 5 :379 – 390 2019-05, 2019, 379-390 more… BibTeX Full text ( 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 ) 2019-09, 2019, 1661-1667 more… BibTeX Full text ( 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 2019 1800114 2019-01, 2019, 1-13 more… BibTeX Full text ( 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, 2019 Presentation AA.6.2, 2019Nice, France, 27-31 May 2019 2019-05 more… 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, 2019 Poster AA.P.44, 2019, 2019Nice, France, 27-31 May 2019 2019-05 more… BibTeX
  • 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, 2019, 1, 2901 - 2909 2019-06, 2019 more… BibTeX Full text ( DOI )
  • Rück, M.; Gagliardi, A.: Data-Driven Electrocatalyst Designs for Efficient Oxygen Reduction. SunCat Summer Institute 2019, Poster, 2019Stanford CA USA, 12-16 Aug 2019, 2019-08 more… BibTeX
  • Rück, M.; Gagliardi, A.: Optimized Platinum Electrocatalyst Designs for Efficient Oxygen Reduction. EuropaCat 2019, Poster, 2019Aachen Germany, 18-23 Aug 2019, 2019-08 more… 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 2019-10 more… BibTeX
  • Singh, A.; Gagliardi, A.: Efficiency of all-perovskite two-terminal tandem solar cells: A drift-diffusion study. Solar Energy Volume 187, 15 July 2019, Pages 39-46 2019-05, 2019, 39-46 more… BibTeX Full text ( DOI )
  • 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 2019-05 more… BibTeX
  • 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 2019, 123, 24, 14955-14963 2019-05, 2019, 1-28 more… BibTeX Full text ( DOI )
  • 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 2019-10 more… BibTeX
  • 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. 2019, 1900098 2019-05, 2019, 1-9 more… BibTeX Full text ( DOI )
  • Stanley, J.C.; Mayr, F.; Gagliardi, A.: Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics. Adv. Theory Simul. 2019, 1900178 2019-11, 2019, 1-6 more… BibTeX Full text ( 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) more… BibTeX Full text ( 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. C, 2018, 122 (27), pp 15140–15148 2018-06, 2018, 15140-15148 more… BibTeX Full text ( DOI )
  • Auf der Maur, M.; Aeberhard, U.; David, C.; Gagliardi, A.: Multiscale Modeling of Photovoltaic Devices. Hindawi Editorial International Journal of Photoenergy Volume 2018, Article ID 3065252, 1 page 2018-06, 2018, 1 more… BibTeX Full text ( 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 2018 In Press, Accepted Manuscript 2018-08, 2018 more… BibTeX Full text ( DOI )
  • Gagliardi, A.: Simulation of Perovskite Solar Cells: the Role of Internal Interfaces. nanoGe Fall Meeting Proceedings of nanoGe Fall Meeting 2018 (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 2018-10 more… 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 2018-05 more… BibTeX Full text ( DOI )
  • Gagliardi, A.; Wang, S.; Albes, T.: Simulation of charge Carrier mobility unbalance in organic solar cells. Organic Electronics Volume 59, August 2018, Pages 171–176 2018-05, 2018, 171-176 more… BibTeX Full text ( DOI )
  • Gagliardi, Al; Stanley, J.; Kaiser, W.: Machine Learning Bandgaps of Inorganic Mixed Halide Perovskites. Materials Research Society Fall Meeting , Materials Research Society (MRS), 2018 Session ET04.11.06, presentation, 2018Boston MA USA, 25-30 Nov 2018 2018-11 more… BibTeX
  • 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) 2018-10, 2018 more… BibTeX Full text ( 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) 2018-07, 2018, 11386 more… BibTeX Full text ( DOI )
  • Kaiser, W.; Albes, T.; Gagliardi, A.: Charge carrier mobility of disordered organic semiconductors with correlated energetic and spatial disorder. Physical Chemistry Chemical Physics., 2018,20, 8897-8908 2018-02, 2018 more… BibTeX Full text ( DOI )
  • 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 2018-05 more… 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), 2018 Poster EP05.14.22, 2018Boston MA USA, 25-30 Nov 2018 2018-11 more… BibTeX
  • Kaiser, W.; Popp, J.; Rinderle, M.; Albes, T.; Gagliardi, A.: Generalized Kinetic Monte Carlo Framework for Organic Electronics. Algorithms 2018, 11(4), 37 (This article belongs to the Special Issue Monte Carlo Methods and Algorithms) 2018-03, 2018, 37 more… BibTeX Full text ( DOI )
  • Kaiser, w.; Rinderle, M.; Gagliardi, A.: Impact of the Level and Orientation of Crystallinity on Charge Transport in Semi-Crystalline Organic Semiconductors. 2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2018Cork, Ireland, 23-26 July 2018 2018-07 more… BibTeX Full text ( DOI )
  • Popp, J.; Kaiser, W.; Gagliardi, A.: Simulation of Enhanced Exciton Diffusion in Organic Solar Cells with Phosphorescent Sensitizers. 2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2018Cork, Ireland, 23-26 July 2018 2018-07 more… BibTeX Full text ( 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., 2018, 9, pp 4463–4468. Surfaces, Interfaces, and Catalysis; Physical Properties of Nanomaterials and Materials2018-07, 2018 more… BibTeX Full text ( 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 2018-05 more… 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 2018-11 more… BibTeX
  • Stanley, J.; Gagliardi, A.: Machine Learning Bandgaps of Inorganic Mixed Halide Perovskites. 2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2018Cork, Ireland, 23-26 July 2018 2018-07 more… BibTeX Full text ( 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 2018, Pages 8–14 2018-02, 2018, 8-14 more… BibTeX Full text ( 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., 2017, 19, 20974-20983 2017-07, 2017, 20974-20983 more… BibTeX Full text ( DOI )
  • Auf der Maur, M.; Albes, T.; Gagliardi, A.: Thin-film Solar Cells. In: Joachim Piprek, NUSOD Institute LLC, Newark DE USA (Ed.): 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 more… BibTeX
  • Darwish, M.; Gagliardi, A.: Modelling and simulation of trap densities in organic thin films. 2017 IEEE 17th International Conference on Nanotechnology (IEEE-NANO), IEEE Xplore Digital Library, 2017Pittsburgh PA USA 25-28 July 2017 2017-07 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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. 2017 IEEE International Conference on Microwaves, Antennas, Communications and Electronic Systems (COMCAS), IEEE Xplore Digital Library, 2017Tel Aviv, Israel, 13-15 Nov 2017 2017-11, 1-6 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • 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 2016, 2016Santiago de Compostela, 13-17 June 2016 (2016-06) more… BibTeX
  • 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 more… BibTeX Full text ( 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 more… BibTeX
  • Lykkebo Jorgensen, 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) 2016-03, 2016 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • Weiler, B.; Gagliardi, A.; Lugli, P.: Kinetic Monte Carlo Simulations of Defects in Anatase Titanium Dioxide. J. Phys. Chem. C, 2016, 120 (18), pp 10062–10077 2016-03, 2016 more… BibTeX Full text ( 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) 2016-09, 2016 more… BibTeX Full text ( 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) 2016-04, 2016 more… BibTeX Full text ( DOI )

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 2015-05 more… 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), 2015 International Conference on , IEEE Xplore Digital Library, 2015Washington DC USA, 09-11 Sep 2015 2015-09 more… BibTeX Full text ( 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, 2015), Inernational Society for Optics and Photonics SPIE Digital Library, 2015San Francisco CA USA, 07 Feb 2015 2015-02 more… BibTeX Full text ( 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 2015-05 more… BibTeX
  • 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. 2015 Jan 21;7(3):1136-44 2015-01, 2015, 1136 - 1144 more… BibTeX Full text ( 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 more… 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. 2015 volume 162, issue 10, H753-H758, 2015-07, 2015, H753-H758 more… BibTeX Full text ( DOI )
  • Mahmoud, A.; Gagliardi, A.; Lugli, P.: Atomistic study of three-leg molecular devices. Organic Electronics Volume 24, September 2015, Pages 37–42 2015-09, 2015, 37-42 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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. 2015 Wiley Periodicals, Inc. 2015-02, 2015 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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), 2014 more… BibTeX Full text ( 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 2014, Pages 2792–2801, 2014, 933 - 942 more… BibTeX Full text ( DOI )
  • 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), 2014 International Workshop on, 1--4 (2014) , 2014 more… 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 2014, 2014Paris, France, 03 - 06 June 2014 2014-06 more… BibTeX
  • 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), 2014 more… BibTeX Full text ( DOI )
  • Mahmoud, A.; Gagliardi, A.; Lugli, P.: Theoretical Study on Conductance Switching of Single-Molecule Devices. Nanotechnology (IEEE-NANO), 2014 14th IEEE Conference on, 1--4 (2014) , 2014 more… 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 (2014) , 2014 more… BibTeX
  • 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 2014, Pages 1557–1570, 2014, 1557 - 1570 more… BibTeX Full text ( 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 2014, Pages 2792–2801, 2014, 2792 - 2801 more… BibTeX Full text ( 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., 2013, 13 (3), pp 1073–1079, 2013, 1073 - 1079 more… BibTeX Full text ( 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 , 2013 more… 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 more… 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, 2013, 7 (10), pp 9183–9194, 2013, 9183 - 9194 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )

2012

  • Gagliardi, A.; Di Carlo, A.: Innovative structure for dye solar cells. Optical and Quantum Electronics June 2012, Volume 44, Issue 3-5, pp 141-147 , 2012, 141 - 147 more… BibTeX Full text ( 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 2012, Pages 6337–6346, 2012, 6337 - 6346 more… BibTeX Full text ( DOI )
  • Gagliardi, A.; Gentilini, D.; Di Carlo, A.: Charge transport in Solid-state Dye-Sensitized Solar cells. J. Phys. Chem. C, 2012, 116 (45), pp 23882–23889, 2012, 23882 - 23889 more… BibTeX Full text ( DOI )
  • 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) 2012, 2012Vienna, Austria, 2012 more… BibTeX
  • 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, 2012, 116 (1), pp 1151–1157, 2012, 1151 - 1157 more… BibTeX Full text ( 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 2012, Volume 44, Issue 3-5, pp 155-160 , 2012, 155 - 160 more… BibTeX Full text ( 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 more… BibTeX
  • Santoni, F.; Gagliardi, A.; Di Carlo, A.: Simulation of space charge limited organic non volatile memory elements. MRS Proceedings 1430 (1) (2012)., 2012 more… 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), 2011, 71 - 72 more… BibTeX Full text ( 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)., 2011, 1214 - 1221 more… BibTeX Full text ( 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). 12/2011; 10(4):424-436. , 2011, 424 - 436 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )

2010

  • Auf der Maur, M.; Gagliardi, A.; Di Carlo, A.: Physics based simulation of dye solar cells. Numerical Simulation of Optoelectronic Devices (NUSOD), 2010 10th International Conference on , IEEE Xplore Digital Library, 2010Atlanta GA USA, Sep 06 - 09, 2010 more… BibTeX Full text ( DOI )
  • 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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)., 2010, 1611 - 1618 more… BibTeX Full text ( 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 2010, pp. 2512-2526(15), 2010, 2512 - 2526 more… BibTeX Full text ( 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 2010, Pages 192–196, 2010, 192 - 196 more… BibTeX Full text ( DOI )
  • Romano, G.; Gagliardi, A.; Pecchia, A.; Di Carlo, A.: Heating and Cooling mechanisms in singlemolecule junctions. Phys. Rev. B 81, 115438, 2010 more… BibTeX Full text ( 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 2009, Volume 8, Issue 3-4, pp 398-409 , 2009, 398 - 409 more… BibTeX Full text ( DOI )
  • 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 (2009), IEEE Xplore Digital Library, 2009Beijing, China, May 27 - 29, 2009 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • Pecchia, A.; Romano, G.; Di Carlo, A.; Gagliardi, A.; Frauenheim, T.: Joule heating in molecular tunnel junctions: application to C60. J comput Electron (2008) 7: 384 - 389, 2008 more… BibTeX Full text ( 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, 2008 more… BibTeX Full text ( 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 2007, Volume 6, Issue 1-3, pp 345-348 , 2007, 345 - 348 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… 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 (335 - 339), 2007 more… 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 more… BibTeX Full text ( 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 2007, Volume 6, Issue 1-3, pp 329-333 , 2007, 329 - 333 more… BibTeX Full text ( 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 2006-09, American Chemical Society, 2006Sep 2006-09 more… BibTeX
  • 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.) (Ed.): Nonequilibrium Carrier Dynamics in Semiconductors. Springer Vieweg, 2006 more… BibTeX
  • 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 more… BibTeX Full text ( DOI )
  • 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 2006-05 more… 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 (Ed.): Molecular and Nano Electronics: Analysis, Design and Simulation, 1st Edition Vol. 17 (2006).. Elsevier B.V., 2006 more… 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 more… BibTeX
  • 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. 2006 Nov;6(11):2431-7, 2006 more… 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), 2006 more… BibTeX Full text ( 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), 2006 more… BibTeX Full text ( 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)., 2005, 104 - 105 more… BibTeX Full text ( DOI )

2004

  • Pecchia, A.; Gagliardi, A.; Di Carlo, A.; Frauenheim, T.; Lugli, P.: Electron-phonon scattering in molecular wires. Nanotechnology, 2004. 4th IEEE Conference on , IEEE Xplore Digital Library, 200416 - 19 Aug 2004 2004-08 more… BibTeX Full text ( DOI )
  • Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.: Incoherent Electron-Phonon Scattering in Octanethiols. Nano Letters, 2004, 4 (11), pp 2109–2114, 2004, 2109 - 2114 more… BibTeX Full text ( DOI )