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Annabella Selloni

Annabella Selloni

Research Area:

Annabella Selloni
David B. Jones Professor of Chemistry
[email protected]
Frick Laboratory, 155
Phone: 609-258-3837

Faculty Assistant:

Clarice Gethers-Mubarak
Project Coordinator, Computational Chemical Science Center
Administrative Assistant
[email protected]
Frick Laboratory, 156

Selloni Lab Website

Research Focus

We are interested in materials and processes that are relevant for energy applications and environmental remediation, e.g., metal oxides, photocatalysis and photovoltaics. We use and develop computational tools based on density functional theory (DFT), time dependent density functional theory (TDDFT), and ab-initio molecular dynamics. Our main focus is on structure, electronic properties and reactivity, especially at surfaces and interfaces.


Plenary Lecture at CCP2024, Conference on Computational Physics (2024)

Distinguished Visiting Professor, Shinshu University, Nagano, Japan (2016-2023)

Fellow of the European Academy of Sciences (2016)

Plenary talk at FemEx-Oslo, Promoting Female Excellence in Theoretical & Computational Chemistry (2014)

Max Planck Fellowship (Fritz-Haber-Institut, Berlin, 2009; July 2013)

APS Outstanding Referee (2012)

J. D. Lindsay Lectures Speaker at Texas A&M University (Fall 2012)

Fellow of the American Physical Society (2008)


Scientific Advising: 

ERC Advanced Grants (2022-2023)

APS DCOMP, Chair Exec. Committee (2022-2023)

DOE “Center for Hybrid Approaches in Solar Energy to Liquid Fuels”(CHASE) (2020-)

EFRC “Ensembles of Photosynthetic Nanoreactors”

Editorial Advisory Boards: ACS Catalysis (2019-2023); Surface Science (2019-)


Selected Publications

M.F. Calegari Andrade, R. Car, A. Selloni, “Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics,” Proc. Nat. Acad. Sci. 2023, 120, e2302468120.

Wen, M.F. Calegari Andrade, L.M. Liu, A. Selloni, “Water Dissociation at the Water-Rutile TiO2(110) Interface from Ab-initio based Deep Neural Network Simulations,” Proc. Nat. Acad. Sci., 2023, 120, e2212250120.

Ding, Z; Goldsmith, Z.K; Selloni, A. “Pathways for Electron Transfer at MgO-Water Interfaces from Ab-Initio Molecular Dynamics,” J. Am. Chem. Soc. 2022, 144, 2002-2009.

Calegari Andrade, M.F.; Ko, H.-Y.; Zhang, L.; Car, R.; Selloni, A., “Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics,” Chem. Sci. 2020, 11, 2335-2341.

Rousseau, R; Glezakou, V.A.; Selloni, A. “Theoretical insights into the surface physics and chemistry of redox-active oxides,” Nature Review Materials, 2020, 5, 460-475.

​Lee, J. H.; Selloni, A., “TiO2/Ferroelectric Heterostructures as Dynamic Polarization-Promoted Catalysts for Photochemical and Electrochemical Oxidation of Water.” Physical Review Letters 2014, 112 (19).

Li, Y.-F.; Selloni, A., “Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiOx.” Acs Catalysis 2014, 4 (4), 1148-1153.

Li, Y.-F.; Aschauer, U.; Chen, J.; Selloni, A., “Adsorption and Reactions of O2 on Anatase TiO2.” Accounts of Chemical Research 2014.

De Angelis, F.; Di Valentin, C.; Fantacci, S.; Vittadini, A.; Selloni, A., “Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials.” Chemical Reviews 2014.

Pastore, M.; Selloni, A.; Fantacci, S.; De Angelis, F., “Electronic and Optical Properties of Dye-Sensitized TiO2 Interfaces.” Springer Berlin Heidelberg: 2014; pp 1-45.

Setvin, M.; Aschauer, U.; Scheiber, P.; Li, Y.-F.; Hou, W.; Schmid, M.; Selloni, A.; Diebold, U., “Reaction of O-2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101).” Science 2013, 341 (6149), 988-991.

Chen, J.; Li, Y.-F.; Sit, P.; Selloni, A., “Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase.” Journal of the American Chemical Society 2013, 135 (50), 18774-18777.

Li, Y.-F.; Selloni, A., “Theoretical Study of Interfacial Electron Transfer from Reduced Anatase TiO2(101) to Adsorbed O-2.” Journal of the American Chemical Society 2013, 135 (24), 9195-9199.

Selcuk, S.; Selloni, A., “Surface Structure and Reactivity of Anatase TiO2 Crystals with Dominant {001} Facets.” Journal of Physical Chemistry C 2013, 117 (12), 6358-6362.

Sit, P. H. L.; Car, R.; Cohen, M. H.; Selloni, A., “Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water.” Proceedings of the National Academy of Sciences of the United States of America 2013, 110 (6), 2017-2022.

Lee, J. H.; Fernandez Hevia, D.; Selloni, A., “Incorporation of Nonmetal Impurities at the Anatase TiO2(001)-(1 x 4) Surface.” Physical Review Letters 2013, 110 (1).

Nunzi, F.; Mosconi, E.; Storchi, L.; Ronca, E.; Selloni, A.; Graetzel, M.; De Angelis, F., “Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering.” Energy & Environmental Science 2013, 6 (4), 1221-1229.

Liu, L.-M.; Car, R.; Selloni, A.; Dabbs, D. M.; Aksay, I. A.; Yetter, R. A., “Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations.” Journal of the American Chemical Society 2012, 134 (46), 19011-19016.

Mosconi, E.; Selloni, A.; De Angelis, F., “Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation.” Journal of Physical Chemistry C 2012, 116 (9), 5932-5940.

Scheiber, P.; Fidler, M.; Dulub, O.; Schmid, M.; Diebold, U.; Hou, W.; Aschauer, U.; Selloni, A., “(Sub)Surface Mobility of Oxygen Vacancies at the TiO2 Anatase (101) Surface.” Physical Review Letters 2012, 109 (13).

Ciancio, R.; Carlino, E.; Rossi, G.; Aruta, C.; di Uccio, U. S.; Vittadini, A.; Selloni, A., “Magneli-like phases in epitaxial anatase TiO2 thin films.” Physical Review B 2012, 86 (10).

Chen, J.; Selloni, A., “Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study.” Physical Review B 2012, 85 (8).

Chen, J.; Selloni, A., “Water Adsorption and Oxidation at the Co3O4 (110) Surface.’ Journal of Physical Chemistry Letters 2012, 3 (19), 2808-2814.

Sit, P. H. L.; Cohen, M. H.; Selloni, A., “Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation.” Journal of Physical Chemistry Letters 2012, 3 (17), 2409-2414.

Liu, L.-M.; Li, S.-C.; Cheng, H.; Diebold, U.; Selloni, A., “Growth and Organization of an Organic Molecular Mono layer on TiO2: Catechol on Anatase (101).” Journal of the American Chemical Society 2011, 133 (20), 7816-7823.

Aschauer, U.; Selloni, A., “Structure of the Rutile TiO2(011) Surface in an Aqueous Environment.” Physical Review Letters 2011, 106 (16).

Chen, J.; Wu, X.; Selloni, A., “Electronic structure and bonding properties of cobalt oxide in the spinel structure.” Physical Review B 2011, 83 (24).

Sit, P. H. L.; Car, R.; Cohen, M. H.; Selloni, A., “Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations.” Inorganic Chemistry 2011, 50 (20), 10259-10267.

Sit, P. H. L.; Zipoli, F.; Chen, J.; Car, R.; Cohen, M. H.; Selloni, A., “Oxidation State Changes and Electron Flow in Enzymatic Catalysis and Electrocatalysis through Wannier-Function Analysis.” Chemistry-a European Journal 2011, 17 (43), 12136-12143

Di Valentin, C.; Selloni, A., “Bulk and Surface Polarons in Photoexcited Anatase TiO2.” Journal of Physical Chemistry Letters 2011, 2 (17), 2223-2228.