N. Seriani, Platinum Oxides in Heterogenous Catalysis; | |
Publisher: VDM Verlag Dr. Mueller e.K. (July 8, 2008); | |
ISBN-10: 3639055268; ISBN-13: 978-3639055269; full text |
| 93. | Zhusen Zhang, Dawei Deng, Qing-Xia Ge, Zhengkun Tang, Nicola Seriani, Wen-Jin Yin, and Ralph Gebauer; |
Disparity of Carriers in Polarized GaSe/WSSe Heterostructures: A First-Principles Study | |
Physical Review Applied, accepted (09/2024)
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| 92. | Mohammad Ali Mohebpour, Nicola Seriani, Meysam Bagheri Tagani; |
InSe/CuI: a lattice-matched heterostructure with exotic physical properties | |
submitted (02/2024)
| |
| 91. | Koudzo Jacques Kotoko, Komi Sodoga, Yusuf Shaidu, Nicola Seriani, Sangkha Borah, and Katawoura Beltako, |
Uniaxial tensile-induced phase transition in graphynes | |
The Journal of Physical Chemistry C, accepted (09/2024)
| |
| 90. | Nicola Seriani, Paola Delcompare-Rodriguez, Dhanshree Pandey, Abhishek Kumar Adak, Vikram Mahamiya, Carlos Pinilla, and Hala J. El-Khozondar; |
Quantitative analysis of the synergy of doping and nanostructuring of oxide photocatalysts | |
Materials 17, 3460 (2024) full text
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| 89. | Mohammad Ali Mohebpour, Sahar Izadi Vishkayi, Valerio Vitale, Nicola Seriani, Meysam Bagheri Tagani; |
Origin and properties of the flat band in monolayer NbOCl2 | |
Physical Review B 110, 035429 (2024) full text
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| 88. | Mohamed El-Kinawy, Nicola Seriani, Fathy Abdel-Wahab, Nabil El-Faramawy; |
DFT study of the role and possible contribution of defects to lithium metasilicate luminescence | |
Journal of Solid State Chemistry 338, 124890 (2024) full text
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| 87. | Kossi Kety, Tsogbadrakh Namsrai, Huma Nawaz, Samare Rostami, Nicola Seriani; |
Amorphous MoS2 from a machine learning inter-atomic potential | |
Journal of Chemical Physics 160, 204709 (2024) full text
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JCP Editor's Pick | |
| 86. | Paolo Lazzari, Nicola Seriani; |
Universality of two-dimensional cellular automata - Deterministic models of growth | |
Chaos, Solitons & Fractals 185, 114997 (2024) full text
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| 85. | Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, H. Bernhard Schlegel, Gustav Bihlmayer, Stefan Blugel, Lori A. Burns, T. Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R. Hammond, Ben Hourahine, Anubhav Jain, Yosuke Kanai, Paul R. C. Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Nancy Makri, Satoshi Maeda, Jonathan Moussa, Takahito Nakajima, Jessica A. Nash, Micael J. T. Oliveir, Pansy D. Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P. Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, Nicola Seriani, Lyudmila V. Slipchenko, Alex J. W. Thom, Edward F. Valeev, Benoit Van Troeye, Lucas Visscher, Vojtech Vlcek, Hans-Joachim Werner, David B. Williams-Young, and Theresa L. Windus; |
Roadmap on software for electronic structure-based simulations in chemistry and materials | |
Electronic structure, accepted (05/2024)
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| 84. | Hua-Jian Tan, Rutong Si, Nicola Seriani, Xiao-Lin Wei, Wen-Jin Yin, and Ralph Gebauer; |
How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3 | |
Physical Chemistry Chemical Physics 26, 7688 (2024) full text
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| 83. | Yun-Bo Li, Rutong Si, Bo Wen, Xiao-Lin Wei, Nicola Seriani, Wen-Jin Yin, and Ralph Gebauer; |
The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: a Constrained Density Functional Theory Study | |
The Journal of Physical Chemistry Letters 15, 1019 (2024) full text
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| 82. | Gonzalo Diaz Miron, Jonathan Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Nicola Seriani, Ivan Rivalta, Marco Garavelli, Dario Estrin, Mariano C. Gonzalez Lebrero, Ali Hassanali, and Uriel N. Morzan; |
The "Carbonyl-Lock" Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter | |
Nature Communications 14, 7325 (2023) full text
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| 81. | Dawei Deng, Rutong Si, Bo Wen, Nicola Seriani, Xiao-Lin Wei, Wen-Jin Yin, Ralph Gebauer; |
Self-doped p-n junctions with high carrier concentration in 2D GaN/MoSSe heterostructures: a first-principles study | |
Journal of Materials Chemistry A 11, 22360 (2023) full text
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| 80. | Luis A. Alcala-Varilla, Rafael E. Ponnefz-Durango, Nicola Seriani, Eduard Araujo-Lopez, and Javier A. Montoya; |
A DFT + U Study on the Stability of Small CuN Clusters (N = 3-6 Atoms): Calculation of Phonon Frequencies | |
Condens. Matter 8, 81 (2023) full text
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| 79. | Mesfin Diro Chaka, Chernet Amente Geffe, Alex Rodriguez, Nicola Seriani, Qin Wu, Yedilfana Setarge Mekonnen; |
A Molecular Graph Attention Networks (MolGAT) Model to Predict Redox Potential of Organic Materials and the Virtual Screening of Redox-Active Species | |
ACS Omega 8, 24268 (2023) full text
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| 78. | Tamadhur Alaa Hussein, Warood Kream Alaarage, Heider A. Abdulhussein, Nicola Seriani, Abbas H. Abo Nasria; |
Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications | |
Computational and Theoretical Chemistry 1223, 114086 (2023) full text
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| 77. | Mohamed El-Kinawy, Fathy Abdel-Wahab, Nicola Seriani, Nabil El-Faramawy; |
DFT study of the role of point and complex defects on luminescence, electronic, and thermodynamic properties of LiF:Mg | |
Materials Research Bulletin 158, 112044 (2023) full text
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| 76. | Samare Rostami, Nicola Seriani, Ralph Gebauer; |
Hematite surfaces: band bending and local electronic states | |
Physical Review Materials 6, 104604 (2022) full text
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| 75. | Nicola Seriani; |
An ab-initio study of clusters as building blocks for crystals: from Prussian blue analogues to hybrid perovskites | |
Physica Status Solidi B 2200045, (2022) full text
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| 74. | Gebremedhn Gebreyesus, Prosper Ngabonziza, Jonah Nagura, Nicola Seriani, Omololu Akin-Ojo, Richard M. Martin; |
Electronic Structure and Magnetism of the Three-layered Ruthenate Sr4Ru3O10 | |
Physical Review B 105, 165119 (2022) full text
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| 73. | Elham Moharramzadeh Goliaei, Nicola Seriani; |
N2O Decomposition on Ti3O6 Deposited on Anatase(101) from the First-Principles Calculations: The Role of Oxygen Vacancy | |
Applied Surface Science 579, 152215 (2022) full text
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| 72. | Paola A. Delcompare-Rodriguez, Nicola Seriani; |
Ultrathin space charge layer in hematite photoelectrodes: a theoretical investigation | |
Journal of Chemical Physics 155, 114701 (2021) full text
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| 71. | Samare Rostami, Nicola Seriani, S. Alireza Ghasemi, Ralph Gebauer; |
Accurate and flexible neural-network interatomic potential for mixed materials: TixZr1-xO2 from bulk to clusters and nanoparticles | |
Physical Review Materials 5, 063605 (2021) full text
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| 70. | Deobrat Singh, Sanjeev K. Gupta, Nicola Seriani, Igor Lukacevic, Yogesh Sonvane, P. N. Gajjar, Rajeev Ahuja; |
Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu4 system through CO2 hydrogenation | |
Sustainable Energy & Fuels 5, 564 (2021) full text
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| 69. | Jyotirmoy Deb, Nicola Seriani, Utpal Sarkar; |
Ultrahigh carrier mobility of penta-graphene: A first-principle study | |
Physica E: Low-dimensional Systems and Nanostructures 127, 114507 (2021) full text
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| 68. | Francesco Armillotta, Alex Pividori, Matus Stredansky, N. Seriani, E. Vesselli; |
Dioxygen at biomimetic single metal-atom sites: stabilization or activation? The case of CoTPyP/Au(111) | |
Topics in Catalysis 63, 1585 (2020) full text
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| 67. | Henry Andres Cortes, Maria A. Barral, N. Seriani, Horacio R. Corti, Veronica L. Vildosola; |
Revealing the Li2O2 nucleation mechanisms on CeO2 catalysts for lithium-oxygen batteries | |
ChemCatChem 12, 4132 (2020) full text
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| 66. | Nandhakumar Velankanni, N. Seriani, Ralph Gebauer; |
DFT Insights into Electrocatalytic CO2 Reduction to Methanol on alpha-Fe2O3(0001) Surfaces | |
Physical Chemistry Chemical Physics 22, 10819 (2020) full text
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| 65. | Alam Khorsed, N. Seriani, Prasenjit Sen; |
Catalytic properties of alpha-MnO2 for Li-air battery cathodes: a density functional investigation | |
Physical Chemistry Chemical Physics 22, 9233 (2020) full text
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| 64. | Catherine Paschal, Alexander Pogrebnoi, Tatiana Pogrebnaya, N. Seriani; |
Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange-correlation functionals | |
SN Applied Sciences 2, 718 (2020) full text
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| 63. | Wala Elsayed, Sahar Abdalla, N. Seriani; |
Quasi-particle and Optical Properties of Hydrogen Titanate and Its Defective Systems: an Investigation by DFT+U, GW, and BSE | |
Physica Status Solidi B: Basic Solid State Physics 1900054 (2019) full text
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| 62. | Geradius Deogratias, N. Seriani, Tatiana Pogrebnaya, Alexander Pogrebnoi; |
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation | |
Journal of Molecular Graphics and Modelling 94, 107480 (2019) full text
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| 61. | L. Alcala Varilla, N. Seriani, J. Montoya; |
Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies | |
Journal of Molecular Modeling 25, 231 (2019) full text
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| 60. | E. Shomali, I. Abdolhosseini Sarsari, F. Tabatabaei, M. R. Mosaferi, N. Seriani; |
Graphyne as the anode material of magnesium-ion batteries: ab initio study | |
Computational Materials Science 163, 315 (2019) full text
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| 59. | Alam Khorsed, N. Seriani, Prasenjit Sen; |
alpha-MnO2 under pressure: possible route to delta-MnO2 | |
Materials Research Express 6, 076108 (2019) full text
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| 58. | M. Corva, F. Mohamed, E. Tomsic, M. Rinaldi, C. Cepek, N. Seriani, M. Peressi, E. Vesselli; |
Learning from Nature: Charge Transfer and Carbon Dioxide Activation at Single, Biomimetic Fe Sites in Tetrapyrroles on Graphene | |
The Journal of Physical Chemistry C 123, 3916 (2019) full text
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| 57. | E. M. Goliaei, N. Seriani; |
Structure and electronic properties of small silver-gold clusters on titania photocatalysts: an investigation with density functional theory | |
The Journal of Physical Chemistry C 123, 2855 (2019) full text
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| 56. | B. Bhattacharya, N. Seriani, U. Sarkar; |
Raman and IR signature of pristine and BN-doped gamma-graphyne | |
Carbon 141, 652 (2018) full text
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| 55. | M. Corva, A. Ferrari, M. Rinaldi, Z. Feng, M. Roiaz, C. Rameshan, G. Rupprechter, G. Pastore, G. Comelli, N. Seriani, E. Vesselli; |
Vibrational fingerprint of localized spin excitons in a 2D metalorganic crystal | |
Nature Communications 9, 4703 (2018) full text
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| 54. | M. Corva, F. Mohamed, E. Tomsic, Z. Feng, T. Skala, G. Comelli, N. Seriani, M. Peressi, E. Vesselli; |
Substrate- to laterally-driven self-assembly steered by Cu nanoclusters: the case of FePcs on an ultrathin alumina film | |
ACS Nano 12, 10755 (2018) full text
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| 53. | K. Ulman, E. Poli, N. Seriani, S. Piccinin, R. Gebauer; |
Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study | |
Journal of Chemical Physics 150, 041707 (2019) full text
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| 52. | L. Tchibota Poaty, K. Ulman, N. Seriani, B. M'Passi Mabiala, R. Gebauer; |
Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces | |
Journal of Molecular Modeling 24, 284 (2018) full text
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| 51. | V. Meng'wa, N. Makau, G. Amolo, S. Scandolo, N. Seriani; |
A Density Functional Theory Study of Water Photo-oxidation at Copper Oxide Nanostructures on the Anatase (101) Surface | |
The Journal of Physical Chemistry C 122, 16765 (2018) full text
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| 50. | S. A. H. Abass, N. Seriani; |
Structural and electronic properties of Na2Ti3O7 and H2Ti3O7 | |
Physica Status Solidi B 1700612 (2018) full text
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| 49. | I. Ahamed, K. Ulman, N. Seriani, R. Gebauer, A. Kashyap; |
Magnetoelectric epsilon-Fe2O3: DFT study of a potential candidate for electrode material in photoelectrochemical cells | |
Journal of Chemical Physics 148, 214707 (2018) full text
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| 48. | N. Seriani; |
Ab-initio simulations of water splitting on hematite | |
Journal of Physics: Condensed Matter 29, 463002 (2017) full text
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| 47. | V. Meng'wa, N. Makau, G. Amolo, S. Scandolo, N. Seriani; |
Ab-initio simulations of copper oxide nanowires and clusters on TiO2 (101) anatase surface | |
The Journal of Physical Chemistry C 121, 20359 (2017) full text
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| 46. | N. Ansari, K. Ulman, M. Farnesi Camellone, N. Seriani, R. Gebauer, S. Piccinin; |
Hole localization in Fe2O3 from density functional theory and wavefunction-based methods | |
Physical Review Materials 1, 035404 (2017) full text
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| 45. | Jittikarn Songkhao, Rajdeep Banerjee, Saikat Debnath, Shobhana Narasimhan, Napaporn Wannaprom, Parichatr Vanalabhpatana, N. Seriani, Ralph Gebauer, Patchanita Thamyongkit; |
Structure-property Relationship of Pi-Extended Boron-dipyrromethene Derivatives towards Optoelectronic Applications | |
Dyes and Pigments 142, 558 (2017) full text
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| 44. | S. S. Ataei, M. R. Mohammadizadeh, N. Seriani; |
Excitonic effects in the optical properties of hydrogenated anatase TiO2 | |
Physical Review B 95, 155205 (2017) full text
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| 43. | K. Ulman, M.-T. Nguyen, N. Seriani, S. Piccinin, R. Gebauer; |
A unified picture of water oxidation on bare and gallium-covered hematite from density functional theory | |
ACS Catalysis 7, 1793 (2017) full text
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| 42. | N. Seriani, C. Pinilla, S. Scandolo; |
Titania-silica mixed oxides investigated with density functional theory and molecular dynamics simulations | |
Physica Status Solidi B 254, 1600510 (2017) full text
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| 41. | B. Bhattacharya, U. Sarkar, N. Seriani; |
Electronic Properties of Homo and Hetero Bilayer Graphyne: The Idea of a Nanocapacitor | |
The Journal of Physical Chemistry C 120, 26579 (2016) full text
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| 40. | C. Pinilla, M. Acuna-Rojas, N. Seriani, S. Scandolo; |
An atomistic model of MgSiO3 perovskite and post-perovskite phases | |
Computational Materials Science 126, 351 (2016) full text
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| 39. | E. Araujo-Lopez, L. Alcala Varilla, N. Seriani, J. A. Montoya; |
TiO2 anatase's bulk and (001) surface, structural and electronic properties: A DFT study on the importance of Hubbard and van der Waals contributions | |
Surface Science 653, 187 (2016) full text
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| 38. | S. S. Ataei, M. R. Mohammadizadeh, N. Seriani; |
Ab-initio simulation of the effects of hydrogen concentration on anatase TiO2 | |
The Journal of Physical Chemistry C 120, 8421 (2016) full text
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| 37. | K. Ulman, M.-T. Nguyen, N. Seriani, R. Gebauer; |
Passivation of surface states of alpha-Fe2O3 (0001) surface by deposition of Ga2O3 overlayers : A Density Functional Theory study | |
Journal of Chemical Physics 144, 094701 (2016) full text
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| 36. | U. Sarkar, B. Bhattacharya, N. Seriani; |
First principle study of sodium decorated graphyne | |
Chemical Physics 461, 74 (2015) full text
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| 35. | B. Cogollo-Olivo, N. Seriani, J. A. Montoya; |
Unbiased structural search of small copper clusters within DFT | |
Chemical Physics 461, 20 (2015) full text
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| 34. | E. Uzunova, N. Seriani, H. Mikosch; |
CO2 conversion to methanol on Cu(I) oxide nanolayers and clusters: an electronic structure insight into the reaction mechanisms | |
Physical Chemistry Chemical Physics 17, 11088 (2015) full text
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| 33. | N. Seriani, C. Pinilla, Y. Crespo; |
Presence of gap states at Cu/TiO2 anatase surfaces: consequences for the photocatalytic activity | |
Journal of Physical Chemistry C 119, 6696 (2015) full text
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| 32. | M.-T. Nguyen, N. Seriani, R. Gebauer; |
Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights | |
Physical Chemistry Chemical Physics 17, 14317 (2015) full text
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| 31. | M.-T. Nguyen, S. Piccinin, N. Seriani, R. Gebauer; |
Photo-oxidation of water on defective hematite(0001) | |
ACS Catalysis 5, 715 (2015) full text
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| 30. | S. Mandal, A. Andreanov, Y. Crespo, N. Seriani; |
Incommensurate, helical spin ground states on the Hollandite lattice | |
Physical Review B 90, 104420 (2014) full text
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| 29. | A. Dianat, N. Seriani, L. Colombi Ciacchi, M. Bobeth, G. Cuniberti; |
DFT study of reaction processes of methane combustion on PdO(100) | |
Chemical Physics 443, 53 (2014) full text
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| 28. | Y. Crespo, N. Seriani; |
Lithium peroxide precursor on the alpha-MnO2(100) surface | |
Journal of Materials Chemistry A 2, 16538 (2014) full text
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| 27. | M.-T. Nguyen, N. Seriani, R. Gebauer; |
Defective alpha-Fe2O3(0001): an ab-initio study | |
ChemPhysChem 15, 2930 (2014) full text
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| 26. | M.-T. Nguyen, N. Seriani, S. Piccinin, R. Gebauer; |
Photo-driven oxidation of water on alpha-Fe2O3 surfaces: an ab initio study | |
Journal of Chemical Physics 140, 064703 (2014) full text
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| 25. | Y. Crespo, N. Seriani; |
Electronic and magnetic properties of alpha-MnO2 from ab-initio calculations | |
Physical Review B 88, 144428 (2013) full text
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| 24. | Y. Crespo, A. Andreanov, N. Seriani; |
Competing antiferromagnetic and spin-glass phases in a hollandite structure | |
Physical Review B 88, 014202 (2013) full text
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| 23. | A. Dianat, N. Seriani, M. Bobeth, G. Cuniberti; |
Effect of Al-doping on the properties of Li-Mn-Ni-O cathode materials for Li-ion batteries: an ab initio study | |
Journal of Materials Chemistry A 1, 9273 (2013) full text
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| 22. | M.-T. Nguyen, N. Seriani, R. Gebauer; |
Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations | |
Journal of Chemical Physics 138, 194709 (2013) full text
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| 21. | N. Seriani; |
Sodium promoter inducing a phase change in a palladium catalyst | |
Journal of Physical Chemistry C 116, 22974 (2012) full text
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| 20. | N. Seriani, C. Pinilla, S. Cereda, A. De Vita, S. Scandolo; |
Titania-silica interfaces | |
Journal of Physical Chemistry C 116, 11062 (2012) full text
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| 19. | C. Pinilla, A. Irani, N. Seriani, S. Scandolo; |
Ab-initio parametrization of a fully polarizable and dissociable force field for water | |
Journal of Chemical Physics 136, 114511 (2012) full text
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| 18. | N. Seriani; |
A relation between kinetic-energy density and band gap in alkali and alkaline-earth oxides | |
Journal of Physics: Condensed Matter 22, 255502 (2010) full text
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See also the LabTalk | |
| 17. | K. Rasim, M. Bobeth, W. Pompe, N. Seriani; |
A microkinetic model of ammonia decomposition on a Pt overlayer on Au(111) | |
Journal of Molecular Catalysis A: Chemical 325, 15 (2010) full text
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| 16. | N. Seriani, F. Mittendorfer, G. Kresse; |
Carbon in palladium catalysts: a metastable carbide | |
Journal of Chemical Physics 132, 024711 (2010) full text
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| 15. | A. Dianat, N. Seriani, L. Colombi Ciacchi, W. Pompe, G. Cuniberti, M. Bobeth; |
Dissociative adsorption of methane on surface oxide structures of Pd-Pt alloys | |
Journal of Physical Chemistry C 113, 21097 (2009) full text
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| 14. | N. Seriani; |
Ab-initio thermodynamics of lithium oxides: from bulk phases to nanoparticles | |
Nanotechnology 20, 445703 (2009) full text
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| 13. | R. Westerström, C. J. Weststrate, J. Gustafson, A. Mikkelsen, J. Schnadt, J. N. Andersen, E. Lundgren, N. Seriani, F. Mittendorfer, G. Kresse, A. Stierle; |
Lack of surface oxide layers and facile bulk oxide formation on Pd(110) | |
Physical Review B 80, 125431 (2009) full text
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| 12. | N. Seriani, J. Harl, F. Mittendorfer, G. Kresse; |
A first-principles study of bulk oxide formation on Pd(100) | |
Journal of Chemical Physics 131, 054701 (2009) full text
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JCP Editor's choice 2009 | |
| 11. | M. Kralj, T. Pertram, N. Seriani, C. Becker, A. Krupski, F. Mittendorfer, K. Wandelt; |
Pd(110) surface oxide structures investigated by STM and DFT | |
Surface Science 602, 3706 (2008) full text
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| 10. | A. Dianat, N. Seriani, M. Bobeth, W. Pompe, L. Colombi Ciacchi; |
DFT study of the thermodynamic stability of Pd-Pt bulk oxide phases | |
Journal of Physical Chemistry C 112, 13623 (2008) full text
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| 9. | R. Westerström, C. J. Weststrate, A. Resta, A. Mikkelsen, J. Schnadt, J. N. Andersen, E. Lundgren, M. Schmid, N. Seriani, J. Harl, F. Mittendorfer, G. Kresse; |
Stressing Pd atoms: initial oxidation of the Pd(110) surface | |
Surface Science 602, 2440 (2008) full text
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| 8. | N. Seriani, F. Mittendorfer; |
Platinum-group and noble metals under oxidizing conditions | |
Journal of Physics: Condensed Matter 20, 184023 (2008) full text
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| 7. | A. Dianat, J. Zimmermann, N. Seriani, M. Bobeth, W. Pompe, L. Colombi Ciacchi; |
Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces | |
Surface Science 602, 876 (2008) full text
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| 6. | F. Mittendorfer, N. Seriani, O. Dubay, G. Kresse; |
The morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions | |
Physical Review B 76, 233413 (2007) full text
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| 5. | N. Seriani, Z. Jin, W. Pompe, L. Colombi Ciacchi; |
A DFT study of platinum oxides: from infinite crystals to nanoscopic particles | |
Physical Review B 76, 155421 (2007) full text | |
Selected for the 5th November, 2007 issue of the Virtual Journal of Nanoscale Science and Technology.
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| 4. | R. Westerström, J. Gustafson, A. Resta, A. Mikkelsen, J. N. Andersen, E. Lundgren, N. Seriani, F. Mittendorfer, M. Schmid, |
J. Klikovits, P. Varga, M. D. Ackermann, J. W. M. Frenken, N. Kasper, A. Stierle; | |
Oxidation of Pd(553): from ultrahigh vacuum to atmospheric pressure | |
Physical Review B 76, 155410 (2007) full text
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| 3. | J. Klikovits, E. Napetschnig, M. Schmid, N. Seriani, O. Dubay, G. Kresse, and P. Varga; |
Surface oxides on Pd(111): STM and density functional calculations | |
Physical Review B 76, 045405 (2007) full text
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| 2. | P. Kostelnik, N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Sikola, P. Varga and M. Schmid; |
The Pd(100)-sqrt(5)Xsqrt(5)R27-O surface oxide: A LEED, DFT and STM study | |
Surface Science 601, 1574 (2007) full text
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| 1. | N. Seriani, W. Pompe, L. Colombi Ciacchi; |
Catalytic oxidation activity of Pt3O4 surfaces and thin films | |
Journal of Physical Chemistry B 110, 14860 (2006) full text |
N. Seriani, Ph.D. thesis under the supervision of Prof. Wolfgang Pompe |
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"First-principles simulations of the oxidation of methane and CO on platinum oxide surfaces and thin films" |
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TU Dresden, 2006 full text | |
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N. Seriani, graduation thesis under the supervision of Prof. Gaetano Senatore |
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"Confinement effects for a quantum wire model" (in Italian) |
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Universita` degli Studi di Trieste, 2001 |
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"Theoretical insight into hematite as a photoelectrode for water splitting", 30th September 2024, at the XXII Meeting of the Brazilian Materials Research Society (XXII B-MRS Meeting), in Santos (Brazil) Invited talk | |
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"Ab-initio simulations of materials for energy applications", 26th September 2024, at the "Advanced functional materials for next generation thin film photovoltaics" Conference, in Samarkand (Uzbekistan) Invited talk | |
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"Catalytic production of solar fuels" (in Italian), 21st September 2024, at the Scuola di Introduzione alle Energie Rinnovabili (SIER 2024), in Udine (Italy) Invited talk | |
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"Ab initio simulations for energy applications", 20th September 2024, at PWF Tunisia: Computational Materials Science based on Density-Functional Theory for Renewable Energy and Spintronics PWF Tunisia in Tunisi (Tunisia), virtual talk at a hybrid school Invited talk | |
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"Computational materials science for functional materials: fundamental science for development", 20th September 2024, at PWF Tunisia: Computational Materials Science based on Density-Functional Theory for Renewable Energy and Spintronics PWF Tunisia in Tunisi (Tunisia), virtual talk at a hybrid school Invited talk | |
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"Synergy of doping and nanostructuring of oxide photocatalysts", 21st August 2024, at the 32nd International Materials Research Congress 2024 IMRC 2024 in Cancun (Mexico), virtual talk at a hybrid conference Invited talk | |
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"Understanding materials at the atomic scale through ab-initio simulations", 3rd July 2024, at the 21st International Conference for Laser Optics ICLO 2024 in Saint Petersburg (Russia), virtual talk at a hybrid conference Invited talk | |
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"Computational materials science for functional materials", 5th June 2024, at the University of Technology and Applied Sciences in Muscat (Oman), virtual | |
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"Ab-initio simulations of materials for energy applications", 16th April 2024, at the WIEN2k Hands-On Workshop for New and Existing Users in Trieste (Italy) | |
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"Novel hybrid perovskites from ab-initio simulations", 4th October 2023, at the XXI Meeting of the Brazilian Materials Research Society (XXI B-MRS Meeting) in Maceio (Brazil) Invited talk | |
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"Theory and ab-initio simulations of oxide photocatalysts", 15th September 2023, at the Webinar "New results in nanophysics, bionanoscience, nanophotonics, and solar energy conversion", organised by the Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering, Magurele-Bucharest (Romania) | |
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"Ab-initio simulations of materials for energy applications", 2nd September 2023, at the 39th Turkish Physical Society International Physics Congress in Bodrum (Turkey) Invited talk | |
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"Computational materials science for functional materials: fundamental science for development", 8th June 2023, at the PWF Rwanda - School on Computational Materials Science (virtual talk at a school in presence) | |
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"Clusters in the sun: ab-initio design of cluster-based hybrid perovskites", 14th August 2022, at the Psi-k conference in Lausanne (Switzerland) | |
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"Insight into the electrochemical interface at a hematite photoelectrode from theory and simulations", 16th August 2022, at the XXX International Materials Research Congress , hybrid conference Cancun (Mexico) Invited talk | |
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"Theory and ab-initio of oxide photocatalysts simulations", 22nd February 2022, at the International Conference on Solid State Physics (ICSSP'21), hybrid conference in Lahore (Pakistan) Invited talk | |
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"Introduction to Density Functional Theory", 16th February 2022, at the Second Adriatic Conference on Strongly Correlated Systems (and beyond), virtual ICTP conference | |
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"Catalytic production of solar fuels" (in Italian), 17th September 2021, at the Scuola di Introduzione alle Energie Rinnovabili, in Udine (Italy) Invited talk | |
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"Characterisation of photoelectrodes through computer simulations", 25th August 2021, at the International Conference on Thin films and Nanotechnology - Knowledge, Leadership and Commercialization (ICTN-KLN, India), on-line Invited talk | |
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"Ab-initio simulations of an electrochemical interface", 4th June 2020, at the African School for Fundamental Physics, on-line seminar Invited talk | |
"Ab-initio simulations of an electrochemical interface", 10th February 2020, at the 35th Workshop on Novel Materials and Superconductors, in Schladming (Austria) Invited talk | |
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"Computational catalysis", 23rd January 2020, at the African School of Catalysis, in Kigali (Rwanda) (via Skype) | |
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"Ab-initio simulations of water oxidation at a hematite surface", 12th December 2019, at the African Materials Research Society conference, in Arusha (Tanzania) Invited talk | |
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"Catalytic production of solar fuels" (in Italian), 7th September 2019, at the Scuola di Introduzione alle Energie Rinnovabili, in Udine (Italy) Invited talk | |
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"Characterization of photoelectrochemical processes for energy conversion through computer simulation", 13th June 2019, at the NanoInnovation2019, in Rome (Italy) Invited talk | |
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"Characterization of photoelectrochemical processes for energy conversion through computer simulations", 31st May 2019, at the ICTP Caribbean School on Materials for Clean Energy, in Cartagena de Indias (Colombia) | |
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"Understanding water splitting on hematite through computer simulations", 17th October 2018, at the Ethiopian Regional Workshop on Solar Energy and Energy Storage Technologies: Materials, System Design, and Applications, in Addis Ababa (Ethiopia) | |
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"Photoelectrochemistry of water splitting from first principles", 17th September 2018, at the International Workshop on Advances in Nanomaterials, in Bucharest (Romania) | |
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"Understanding photoelectrocatalytic processes from first principles: the road travelled and the way ahead", 10th September 2018, at the First School on Atomistic Simulation of Biomolecules and Material Science in Tanzania, in Arusha (Tanzania) | |
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"Understanding photoelectrocatalytic processes from first principles: the road travelled and the way ahead", 28th August 2018, at the School on Theory and Implementation of Electronic Structure Methods, in Dschang (Cameroon) | |
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"Ab-initio simulations of photocatalysts for hydrogen production", 14th December 2017, at the 9th International Conference of the African Materials Research Society (AMRS2017), in Gaborone (Botswana) | |
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"Multifaceted behaviour of hydrogen in titania", 4th October 2017, at the FisMat 2017, the Italian National Conference on Condensed Matter Physics, in Trieste (Italy) | |
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"Ab-initio simulations of transition metal oxides for energy conversion and storage", 12th September 2017, at the XVI Brazil Materials Research Society Meeting in Gramado (Brazil) Invited talk | |
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"Splitting water on iron oxide", 15th January 2017, at the Khartoum Workshop on Advances in Materials Science (KWAMS'17) in Khartoum (Sudan) | |
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"Understanding materials at the atomic scale", 5th October 2016, Alumnorum Colloquium at the Department of Physics of the University of Trieste (Italy) | |
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"Ab-initio simulations of water splitting on hematite", 30th September 2016, at the CECAM Workshop "Interface processes in photochemical water splitting: Theory meets experiment" in Lausanne (Switzerland) Invited talk | |
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"Hematite as a photocatalyst", 26th July 2016, at the Workshop on Radiation-Matter Interactions and Catalysis in Cartagena (Colombia) Invited talk | |
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"Heterogeneous catalysis on platinum and palladium", 26th July 2016, at the Workshop on Radiation-Matter Interactions and Catalysis in Cartagena (Colombia) Invited talk | |
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"Ab-initio investigation of hematite photocatalysts for the production of solar fuels", 22nd July 2016, at the School on Computational Materials Science for Industrial Applications in Barranquilla (Colombia) Invited talk | |
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"Fundamental materials research for applications in heterogeneous catalysis", 22nd July 2016, at the School on Computational Materials Science for Industrial Applications in Barranquilla (Colombia) Invited talk | |
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"Designing battery cathode materials by first-principles simulations: the case of aluminium doping of the Li-Mn-Ni-O system", 3rd May 2016, at the " E-MRS Conference" in Lille (France) | |
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"Ab-initio simulations of water splitting on hematite", 8th March 2016, at the " DPG Conference" in Regensburg (Germany) | |
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"Structure of hematite(0001) and water splitting mechanism from ab-initio simulations", 19th October 2015, at the "European Conference on Surface Crystallography and Dynamics" in Trieste (Italy) Invited talk | |
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"Ab-initio simulations of water splitting on hematite", 2nd September 2015, at the workshop "Advances in Nanophysics and Nanophotonics" in Bucharest (Romania) | |
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"Ab-initio simulations of functional materials for energy applications", 3rd June 2015, Physics Colloquium via Skype at the African University of Science and Technology (AUST) in Abuja (Nigeria) | |
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"An introduction to density functional theory", 26th May 2015, at the ICTP Summer School "Modern Trends in Theoretical Condensed Matter Physics: From Low-Dimensional Nanoscale Systems to Advanced Materials for Photovoltaic" in Khiva (Uzbekistan) | |
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"Fundamental materials research for solar-energy applications", 25th May 2015, at the ICTP Summer School "Modern Trends in Theoretical Condensed Matter Physics: From Low-Dimensional Nanoscale Systems to Advanced Materials for Photovoltaic" in Khiva (Uzbekistan) | |
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"Formation of lithium peroxide in lithium-air batteries: an ab-initio investigation", 9th February 2015, at the Khartoum Workshop on Advances in Materials Science (KWAMS'15) in Khartoum (Sudan) | |
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"Ab-initio simulations of hematite as a photocatalyst", 7th February 2015, at the Khartoum Workshop on Advances in Materials Science (KWAMS'15) in Khartoum (Sudan) | |
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"An ab-initio investigation of the effects of copper on titania photocatalysts", 25th September 2014, at the Materials Science and Engineering 2014 conference in Darmstadt (Germany) | |
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"Titania as a photocatalyst: the effect of copper", 1st September 2014, at the Advanced workshop on solar energy conversion and nanophysics in Bucharest (Romania) | |
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"Basic materials research for renewable-energy applications", 19th August 2014, at the ASEAN Conference on Science and Technology 2014 in Bogor (Indonesia) Invited keynote talk | |
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"First-principles simulations of platinum and palladium catalysts under oxygen-rich conditions", 3rd July 2014, at the 14th International Balkan Workshop on Applied Physics in Constanta (Romania) Invited talk | |
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"Quantum-ESPRESSO, a software for the study of extended systems - Application to the study of materials for solar energy harvesting", 24th June 2014, at the Institute of General and Inorganic Chemistry of the Bulgarian Academy of Sciences in Sofia (Bulgaria) | |
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"Ab-initio simulations of copper-modified titania photocatalysts", 31st March 2014, at the DPG Conference in Dresden (Germany) | |
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"Ab-initio simulations of platinum and palladium catalysts under oxygen-rich conditions", 7th March 2014, at the University of the North in Barranquilla (Colombia) Invited talk | |
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"Ab-initio simulations of platinum and palladium catalysts under oxygen-rich conditions", 7th March 2014, at the University of Cartagena in Cartagena (Colombia) Invited talk | |
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"Titania as a photocatalyst: the effect of copper", 2nd December 2013, at the International Conference on Solid State Physics 2013 in Lahore (Pakistan) Invited talk | |
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"Ab-initio simulations of photocatalytic systems", 5th November 2013, at the Regional Workshop on Materials Science for Solar Energy Conversion in Cape Town (South Africa) | |
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"Ab-initio simulations of copper-modified titania photocatalysts", 23rd September 2013, at the workshop New trends in nanophysics and solar energy conversion in Bucharest (Romania) | |
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"First-principles simulations of a copper-modified titania photocatalyst", 9th September 2013, at the EUROMAT 2013 conference in Sevilla (Spain) | |
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"Ab-initio simulations of materials for lithium-air batteries", 23rd July 2013, at the CECAM Summer School on Atomistic Simulation Techniques at SISSA in Trieste (Italy) | |
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"Ab-initio simulations of platinum-group metal catalysts under oxygen-rich conditions", 6th July 2013, at the 13th International Balkan Workshop on Applied Physics in Constanta (Romania) Invited talk | |
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"Simulations of materials for lithium-air batteries", 27th June 2013, at the Third LinkSCEEM General User Meeting in Alexandria (Egypt) Invited talk | |
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"Ab-initio simulations of copper-modified titania photocatalysts", 22nd March 2013, at the Second International Advanced Materials Science Networking (AMASING) Workshop in Da Nang (Vietnam) Invited talk | |
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"Computational materials science for energy applications", 24th January 2013, at the 1st Khartoum Workshop on Advances in Materials Science (KWAMS'13) in Khartoum (Sudan) | |
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"Simulation of Li-air batteries", 28th November 2012, at the School on Numerical Methods for Materials Science Related to Renewable Energy Applications in Trieste (Italy) | |
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"Atomistic simulations of oxides and water: from first principles to classical polarizable potentials", 14th November 2012, at the Atomistic Modelling for Industrial Product Development workshop in Bremen (Germany) | |
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"An ab-initio investigation of the reversible formation of lithium oxides in lithium-air batteries", 26th September 2012, at the Materials Science and Engineering (MSE 2012) conference in Darmstadt (Germany) | |
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"Investigation of cathode materials for lithium-air batteries by ab-initio computer simulations", 21st August 2012, at the International Conference on Materials Science in Ulaanbaatar (Mongolia) | |
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"Ab-initio simulations of cathode materials for lithium-air batteries", 8th June 2012, at the Workshop AMASING (Alumni Materials Science Networking) - Applications of nanotechnology in modern energy concepts in Dresden (Germany) Invited talk | |
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"Computational materials science for energy applications", 22nd May 2012, at the Advanced workshop on solar energy conversion in Bucharest (Romania) | |
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"Atomistic simulations of surface oxides and oxide surfaces from first principles", 16th June 2011, at the Quantitative Micro-Nano 2 (QMN-2) Workshop in Sun Valley (Idaho, USA) Invited talk | |
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"Lithium oxide nanoparticles in lithium-air batteries: an ab-initio study", 17th March 2011, at the DPG Conference in Dresden (Germany) | |
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"Ab-initio parameterisation of inter-atomic force fields for the description of solid-solid and liquid-solid interfaces", 14th March 2011, at the DPG Conference in Dresden (Germany) | |
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"Silica-modified titania photocatalysts: a computational investigation", 14th March 2011, at the DPG Conference in Dresden (Germany) | |
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"Energy conversion and storage with nanomaterials: atomistic simulations", 3rd March 2011, Special Seminar at the ICTP in Trieste (Italy) | |
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"Polarizable potentials for classical molecular dynamics", 11th November 2010, at the Mini Workshop on Atomistic Modelling of the FP7 project ADGLASS in Bremen (Germany) | |
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"Development of an inter-atomic force field for the water/a-SiO2 and a-SiO2/TiO2 interfaces", 10th November 2010, at the Mini Workshop on Atomistic Modelling of the FP7 project ADGLASS in Bremen (Germany) | |
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"Ab-initio investigations of platinum oxides", 16th March 2010, at TASC-INFM National Laboratory in Trieste (Italy) | |
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"Carbon in palladium catalysts", 26th March 2009, at DPG Conference in Dresden (Germany) | |
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"Palladium in selective hydrogenation catalysis", 3rd November 2008, at IUVSTA Workshop in Schlaining (Austria) | |
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"Simulation of Pd oxide films on Pd(100) by density functional theory and genetic algorithms", 30th July 2008, at ECOSS-25 Conference in Liverpool (United Kingdom) | |
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"Oxidation of Palladium Surfaces and Nanoparticles", 28th February 2008, at DPG Conference in Berlin (Germany) | |
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"Oxygen at palladium surfaces: the case of Pd(110)", 13th December 2007, at NSoS Workshop in Linz (Austria) | |
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"A first-principles investigation of oxidized platinum and palladium: ultrathin films, nanoparticles and nanotubes", 13th November 2007, NanoSeminar at IfWW, TU Dresden (Germany) | |
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"Oxidation of Transition Metal Surfaces and Nanoparticles", 13th September 2007 at EUROMAT conference , Nuremberg (Germany) | |
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"Morphology of transition metal clusters under high oxygen pressure: a first-principles investigation", 26th April 2007, at NSoS Workshop in Dreikirchen (Italy) | |
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"Pt and Pd under oxidizing conditions: a first-principles investigation of surfaces and nanostructures", 26th February 2007 at IfWW, TU Dresden (Germany) | |
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"Morphology of transition metal clusters under high oxygen pressure: a first-principles investigation", 28th September 2006 at NanO2 Workshop, Kloster Irsee (Germany) | |
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"Ab-initio simulations of materials properties", 27th February 2006 at TUHH, Hamburg (Germany) | |
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"Ab-initio thermodynamics and adsorption properties of platinum oxides", 4th October 2005 at ELETTRA Laboratory in Trieste (Italy) | |
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"Ab-initio thermodynamics of platinum oxides", 19th July 2004 at IMWF Stuttgart (Germany) |