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Annabella Selloni - Publications

Affiliations: 
Chemistry Princeton University, Princeton, NJ 
Area:
electronic structure and molecular dynamics simulations
Website:
http://chemistry.princeton.edu/faculty/selloni
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Year Citation  Score
2023 Calegari Andrade M, Car R, Selloni A. Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics. Proceedings of the National Academy of Sciences of the United States of America. 120: e2302468120. PMID 37931100 DOI: 10.1073/pnas.2302468120  0.459
2023 Piaggi PM, Selloni A, Panagiotopoulos AZ, Car R, Debenedetti PG. A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar. Faraday Discussions. PMID 37791889 DOI: 10.1039/d3fd00100h  0.479
2023 Ding Z, Selloni A. Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics. The Journal of Chemical Physics. 159. PMID 37428059 DOI: 10.1063/5.0157188  0.322
2021 Wen B, Selloni A. Hydrogen Bonds and HO Formation at the Water Interface with Formic Acid Covered Anatase TiO. The Journal of Physical Chemistry Letters. 6840-6846. PMID 34279942 DOI: 10.1021/acs.jpclett.1c01886  0.353
2021 Tanner AJ, Wen B, Ontaneda J, Zhang Y, Grau-Crespo R, Fielding HH, Selloni A, Thornton G. Polaron-Adsorbate Coupling at the TiO(110)-Carboxylate Interface. The Journal of Physical Chemistry Letters. 3571-3576. PMID 33819053 DOI: 10.1021/acs.jpclett.1c00678  0.309
2020 Calegari Andrade MF, Ko HY, Zhang L, Car R, Selloni A. Free energy of proton transfer at the water-TiO interface from deep potential molecular dynamics. Chemical Science. 11: 2335-2341. PMID 34084393 DOI: 10.1039/c9sc05116c  0.54
2020 Benedetti S, Righi G, Luches P, D'Addato S, Magri R, Selloni A. Surface Reactivity of Ag-Modified Ceria to Hydrogen: A Combined Experimental and Theoretical Investigation. Acs Applied Materials & Interfaces. 12: 27682-27690. PMID 32508088 DOI: 10.1021/Acsami.0C03968  0.394
2020 Bigi C, Tang Z, Pierantozzi GM, Orgiani P, Das PK, Fujii J, Vobornik I, Pincelli T, Troglia A, Lee T, Ciancio R, Drazic G, Verdini A, Regoutz A, King PDC, ... ... Selloni A, et al. Distinct behavior of localized and delocalized carriers in anatase TiO2 (001) during reaction with O2 Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.025801  0.417
2020 Calegari Andrade MF, Ko H, Zhang L, Car R, Selloni A. Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics Chemical Science. 11: 2335-2341. DOI: 10.1039/C9Sc05116C  0.529
2020 Rousseau R, Glezakou VA, Selloni A. Author Correction: Theoretical insights into the surface physics and chemistry of redox-active oxides (Nature Reviews Materials, (2020), 5, 6, (460-475), 10.1038/s41578-020-0198-9) Nature Reviews Materials. 5: 552-552. DOI: 10.1038/S41578-020-0217-X  0.306
2020 Rousseau R, Glezakou V, Selloni A. Theoretical insights into the surface physics and chemistry of redox-active oxides Nature Reviews Materials. 5: 460-475. DOI: 10.1038/S41578-020-0198-9  0.384
2020 Righi G, Magri R, Selloni A. Methane Activation on Metal-Doped (111) and (100) Ceria Surfaces with Charge-Compensating Oxygen Vacancies Journal of Physical Chemistry C. 124: 17578-17585. DOI: 10.1021/Acs.Jpcc.0C03320  0.323
2019 Wen B, Liu LM, Selloni A. Structure and reactivity of highly reduced titanium oxide surface layers on TiO: A first-principles study. The Journal of Chemical Physics. 151: 184701. PMID 31731841 DOI: 10.1063/1.5126961  0.41
2019 Wen B, Yin WJ, Selloni A, Liu LM. Site dependent reactivity of Pt single atoms on anatase TiO(101) in an aqueous environment. Physical Chemistry Chemical Physics : Pccp. PMID 31674604 DOI: 10.1039/C9Cp05097C  0.396
2019 Hegner FS, Forrer D, Galán-Mascarós JR, López N, Selloni A. Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface. The Journal of Physical Chemistry Letters. 6672-6678. PMID 31608645 DOI: 10.1021/Acs.Jpclett.9B02552  0.416
2019 Atambo MO, Varsano D, Ferretti A, Ataei SS, Caldas MJ, Molinari E, Selloni A. Electronic and optical properties of doped TiO2 by many-body perturbation theory Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.045401  0.304
2019 Zhao X, Selloni A. Structure and stability of NaTaO3(001) and KTaO3(001) surfaces Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.015801  0.35
2019 Tang Z, Di Valentin C, Zhao X, Liu L, Selloni A. Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles Acs Catalysis. 9: 10528-10535. DOI: 10.1021/Acscatal.9B03141  0.418
2019 Righi G, Magri R, Selloni A. H2 Dissociation on Noble Metal Single Atom Catalysts Adsorbed on and Doped into CeO2 (111) The Journal of Physical Chemistry C. 123: 9875-9883. DOI: 10.1021/Acs.Jpcc.9B00609  0.374
2018 Calegari Andrade MF, Ko HY, Car R, Selloni A. Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO. The Journal of Physical Chemistry Letters. PMID 30388372 DOI: 10.1021/Acs.Jpclett.8B03103  0.575
2018 Wen B, Yin WJ, Selloni A, Liu LM. Defects, Adsorbates and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations. The Journal of Physical Chemistry Letters. PMID 30152233 DOI: 10.1021/Acs.Jpclett.8B02286  0.458
2018 Lu Y, Yin WJ, Peng KL, Wang K, Hu Q, Selloni A, Chen FR, Liu LM, Sui ML. Self-hydrogenated shell promoting photocatalytic H evolution on anatase TiO. Nature Communications. 9: 2752. PMID 30013174 DOI: 10.1038/S41467-018-05144-1  0.378
2018 Selcuk S, Zhao X, Selloni A. Structural evolution of titanium dioxide during reduction in high-pressure hydrogen. Nature Materials. PMID 30013054 DOI: 10.1038/S41563-018-0135-0  0.723
2018 Wen B, Hao Q, Yin WJ, Zhang L, Wang Z, Wang T, Zhou C, Selloni A, Yang X, Liu LM. Electronic structure and photoabsorption of Ti ions in reduced anatase and rutile TiO. Physical Chemistry Chemical Physics : Pccp. PMID 29931014 DOI: 10.1039/C8Cp02648C  0.388
2018 Nadeem IM, Treacy JPW, Selcuk S, Torrelles X, Hussain H, Wilson A, Grinter DC, Cabailh G, Bikondoa O, Nicklin C, Selloni A, Zegenhagen J, Lindsay R, Thornton G. Water Dissociates at the Aqueous Interface with Reduced Anatase TiO (101). The Journal of Physical Chemistry Letters. PMID 29768922 DOI: 10.1021/Acs.Jpclett.8B01182  0.719
2018 Zhao X, Selcuk S, Selloni A. Formation and stability of reduced TiOx layers on anatase TiO2(101) : Identification of a novel Ti2O3 phase Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.015801  0.693
2018 Müller M, Sánchez-Portal D, Lin H, Brivio GP, Selloni A, Fratesi G. Effect of Structural Fluctuations on Elastic Lifetimes of Adsorbate States: Isonicotinic Acid on Rutile(110) The Journal of Physical Chemistry C. 122: 7575-7585. DOI: 10.1021/Acs.Jpcc.7B12821  0.357
2018 Shi X, Bernasek SL, Selloni A. Mechanism and activity of CO oxidation on (001) and (110) surfaces of spinel Co3O4, NiCo2O4 and NiFe2O4: A DFT + U study Surface Science. 677: 278-283. DOI: 10.1016/J.Susc.2018.08.002  0.637
2018 Yin W, Wen B, Zhou C, Selloni A, Liu L. Excess electrons in reduced rutile and anatase TiO2 Surface Science Reports. 73: 58-82. DOI: 10.1016/J.Surfrep.2018.02.003  0.401
2017 Balajka J, Aschauer U, Mertens SFL, Selloni A, Schmid M, Diebold U. Surface Structure of TiO2 Rutile (011) Exposed to Liquid Water. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 26424-26431. PMID 29285204 DOI: 10.1021/Acs.Jpcc.7B09674  0.68
2017 Setvin M, Shi X, Hulva J, Simschitz T, Parkinson GS, Schmid M, Di Valentin C, Selloni A, Diebold U. Methanol on Anatase TiO2 (101): Mechanistic Insights into Photocatalysis. Acs Catalysis. 7: 7081-7091. PMID 29034122 DOI: 10.1021/Acscatal.7B02003  0.43
2017 Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973868 DOI: 10.1073/Pnas.1712499114  0.473
2017 Treacy JPW, Hussain H, Torrelles X, Grinter DC, Cabailh G, Bikondoa O, Nicklin C, Selcuk S, Selloni A, Lindsay R, Thornton G. Geometric structure of anatase TiO2(101) Physical Review B. 95. DOI: 10.1103/Physrevb.95.075416  0.719
2017 Selçuk S, Selloni A. Excess electrons at anatase TiO2surfaces and interfaces: insights from first principles simulations Journal of Physics D: Applied Physics. 50: 273002. DOI: 10.1088/1361-6463/Aa7540  0.677
2017 Wang H, An T, Selloni A. Effect of reducible oxide–metal cluster charge transfer on the structure and reactivity of adsorbed Au and Pt atoms and clusters on anatase TiO2 The Journal of Chemical Physics. 146: 184703. DOI: 10.1063/1.4982933  0.396
2017 Setvin M, Hulva J, Wang H, Simschitz T, Schmid M, Parkinson GS, Di Valentin C, Selloni A, Diebold U. Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation The Journal of Physical Chemistry C. 121: 8914-8922. DOI: 10.1021/Acs.Jpcc.7B01434  0.429
2017 Shi X, Bernasek SL, Selloni A. Oxygen Deficiency and Reactivity of Spinel NiCo2O4 (001) Surfaces The Journal of Physical Chemistry C. 121: 3929-3937. DOI: 10.1021/Acs.Jpcc.6B12005  0.642
2016 Nunzi F, De Angelis F, Selloni A. Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles. The Journal of Physical Chemistry Letters. 3597-3602. PMID 27569530 DOI: 10.1021/Acs.Jpclett.6B01517  0.352
2016 Setvin M, Aschauer U, Hulva J, Simschitz T, Daniel B, Schmid M, Selloni A, Diebold U. Following the Reduction of Oxygen on TiO2 Anatase (101) Step by Step. Journal of the American Chemical Society. PMID 27374609 DOI: 10.1021/Jacs.6B04004  0.672
2016 Selcuk S, Selloni A. Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces. Nature Materials. PMID 27322821 DOI: 10.1038/Nmat4672  0.747
2016 Xu J, Xu L, Li Z, Wang J, Lin Z, Liu K, Cao Y, Selloni A. Ab InitioStudy of Water Adsorption and Reactivity on the (211) Surface of AnataseTiO2 Physical Review Applied. 5. DOI: 10.1103/Physrevapplied.5.064001  0.391
2016 Li Y, Selloni A. Pathway of Photocatalytic Oxygen Evolution on Aqueous TiO2 Anatase and Insights into the Different Activities of Anatase and Rutile Acs Catalysis. 6: 4769-4774. DOI: 10.1021/Acscatal.6B01138  0.439
2016 Shi X, Bernasek SL, Selloni A. Formation, Electronic Structure, and Defects of Ni Substituted Spinel Cobalt Oxide: a DFT+U Study The Journal of Physical Chemistry C. 120: 14892-14898. DOI: 10.1021/Acs.Jpcc.6B03096  0.582
2016 Xiao X, Hayashi F, Shiiba H, Selcuk S, Ishihara K, Namiki K, Shao L, Nishikiori H, Selloni A, Teshima K. Platy KTiNbO5 as a Selective Sr Ion Adsorbent: Crystal Growth, Adsorption Experiments, and DFT Calculations Journal of Physical Chemistry C. 120: 11984-11992. DOI: 10.1021/Acs.Jpcc.6B02422  0.694
2016 Lin H, Fratesi G, Selçuk S, Brivio GP, Selloni A. Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces Journal of Physical Chemistry C. 120: 3899-3905. DOI: 10.1021/Acs.Jpcc.5B11885  0.721
2015 Yuan W, Wang Y, Li H, Wu H, Zhang Z, Selloni A, Sun C. Real time observation of reconstruction dynamics on TiO2 (001) surface under oxygen via an environmental TEM. Nano Letters. PMID 26652061 DOI: 10.1021/Acs.Nanolett.5B03277  0.44
2015 Nunzi F, Agrawal S, Selloni A, De Angelis F. Structural and Electronic Properties of Photoexcited TiO2 Nanoparticles from First Principles. Journal of Chemical Theory and Computation. 11: 635-45. PMID 26579599 DOI: 10.1021/Ct500815X  0.349
2015 Aschauer U, Selloni A. Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110). The Journal of Chemical Physics. 143: 044705. PMID 26233155 DOI: 10.1063/1.4927327  0.601
2015 Wang Z, Wen B, Hao Q, Liu LM, Zhou C, Mao X, Lang X, Yin WJ, Dai D, Selloni A, Yang X. Localized excitation of Ti(3+) ions in the photoabsorption and photocatalytic activity of reduced rutile TiO2. Journal of the American Chemical Society. PMID 26121118 DOI: 10.1021/Jacs.5B04483  0.376
2015 Setvin M, Buchholz M, Hou W, Zhang C, Stöger B, Hulva J, Simschitz T, Shi X, Pavelec J, Parkinson GS, Xu M, Wang Y, Schmid M, Wöll C, Selloni A, et al. A Multitechnique Study of CO Adsorption on the TiO2 Anatase (101) Surface Journal of Physical Chemistry C. 119: 21044-21052. DOI: 10.1021/Acs.Jpcc.5B07999  0.664
2015 Zhang C, Dabbs DM, Liu LM, Aksay IA, Car R, Selloni A. Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide Journal of Physical Chemistry C. 119: 18167-18176. DOI: 10.1021/Acs.Jpcc.5B02727  0.531
2015 Selcuk S, Selloni A. DFT+U study of the surface structure and stability of Co3O4(110): Dependence on U Journal of Physical Chemistry C. 119: 9973-9976. DOI: 10.1021/Acs.Jpcc.5B02298  0.709
2015 Shi X, Li YF, Bernasek SL, Selloni A. Structure of the NiFe2O4(001) surface in contact with gaseous O2 and water vapor Surface Science. DOI: 10.1016/J.Susc.2015.03.012  0.639
2015 Aschauer UJ, Tilocca A, Selloni A. Ab initio simulations of the structure of thin water layers on defective anatase TiO2(101) surfaces International Journal of Quantum Chemistry. 115: 1250-1257. DOI: 10.1002/Qua.24918  0.645
2014 Li YF, Selloni A. Mosaic Texture and Double c-Axis Periodicity of β-NiOOH: Insights from First-Principles and Genetic Algorithm Calculations. The Journal of Physical Chemistry Letters. 5: 3981-5. PMID 26276481 DOI: 10.1021/Jz502127G  0.331
2014 Setvin M, Daniel B, Aschauer U, Hou W, Li YF, Schmid M, Selloni A, Diebold U. Identification of adsorbed molecules via STM tip manipulation: CO, H₂O, and O₂ on TiO₂ anatase (101). Physical Chemistry Chemical Physics : Pccp. 16: 21524-30. PMID 25186563 DOI: 10.1039/C4Cp03212H  0.746
2014 Selçuk S, Selloni A. Influence of external electric fields on oxygen vacancies at the anatase (101) surface. The Journal of Chemical Physics. 141: 084705. PMID 25173028 DOI: 10.1063/1.4893559  0.721
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. 114: 9708-53. PMID 24926899 DOI: 10.1021/Cr500055Q  0.375
2014 Lee JH, Selloni A. TiO2/ferroelectric heterostructures as dynamic polarization-promoted catalysts for photochemical and electrochemical oxidation of water. Physical Review Letters. 112: 196102. PMID 24877949 DOI: 10.1103/Physrevlett.112.196102  0.377
2014 Li YF, Aschauer U, Chen J, Selloni A. Adsorption and reactions of O2 on anatase TiO2. Accounts of Chemical Research. 47: 3361-8. PMID 24742024 DOI: 10.1021/Ar400312T  0.688
2014 Pastore M, Selloni A, Fantacci S, De Angelis F. Electronic and optical properties of dye-sensitized TiO₂ interfaces. Topics in Current Chemistry. 347: 1-45. PMID 24488437 DOI: 10.1007/128_2013_507  0.364
2013 Chen J, Li YF, 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. 135: 18774-7. PMID 24308541 DOI: 10.1021/Ja410685M  0.485
2013 Xia T, Li N, Zhang Y, Kruger MB, Murowchick J, Selloni A, Chen X. Directional heat dissipation across the interface in anatase-rutile nanocomposites. Acs Applied Materials & Interfaces. 5: 9883-90. PMID 24090213 DOI: 10.1021/Am402983K  0.338
2013 Setvín M, Aschauer U, Scheiber P, Li YF, Hou W, Schmid M, Selloni A, Diebold U. Reaction of O2 with subsurface oxygen vacancies on TiO2 anatase (101). Science (New York, N.Y.). 341: 988-91. PMID 23990556 DOI: 10.1126/Science.1239879  0.722
2013 Li YF, Selloni A. Theoretical study of interfacial electron transfer from reduced anatase TiO2(101) to adsorbed O2. Journal of the American Chemical Society. 135: 9195-9. PMID 23713953 DOI: 10.1021/Ja404044T  0.351
2013 Lee JH, Hevia DF, Selloni A. Incorporation of nonmetal impurities at the anatase TiO2(001)-(1 × 4) surface. Physical Review Letters. 110: 016101. PMID 23383811 DOI: 10.1103/Physrevlett.110.016101  0.44
2013 Sit PH, Car R, Cohen MH, 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. 110: 2017-22. PMID 23341607 DOI: 10.1073/Pnas.1215149110  0.504
2013 Nunzi F, Mosconi E, Storchi L, Ronca E, Selloni A, Grätzel M, De Angelis F. Inherent electronic trap states in TiO2 nanocrystals: Effect of saturation and sintering Energy and Environmental Science. 6: 1221-1229. DOI: 10.1039/C3Ee24100A  0.404
2013 Chen J, Selloni A. First principles study of cobalt (Hydr)oxides under electrochemical conditions Journal of Physical Chemistry C. 117: 20002-20006. DOI: 10.1021/Jp406331H  0.494
2013 Selçuk S, Selloni A. Surface structure and reactivity of anatase TiO2 crystals with dominant {001} facets Journal of Physical Chemistry C. 117: 6358-6362. DOI: 10.1021/Jp402100V  0.726
2012 Liu LM, Car R, Selloni A, Dabbs DM, Aksay IA, Yetter RA. Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations. Journal of the American Chemical Society. 134: 19011-6. PMID 23101732 DOI: 10.1021/Ja3058277  0.521
2012 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. 109: 136103. PMID 23030108 DOI: 10.1103/Physrevlett.109.136103  0.745
2012 Aschauer U, Selloni A. Hydrogen interaction with the anatase TiO2(101) surface. Physical Chemistry Chemical Physics : Pccp. 14: 16595-602. PMID 22930163 DOI: 10.1039/C2Cp42288C  0.674
2012 Scheiber P, Fidler M, Dulub O, Schmid M, Diebold U, Hou W, Aschauer U, Selloni A. (Sub)Surface mobility of oxygen vacancies at the TiO 2 anatase (101) surface Physical Review Letters. 109. DOI: 10.1103/PhysRevLett.109.136103  0.722
2012 Chen J, Selloni A. Electronic states and magnetic structure at the Co 3O 4(110) surface: A first-principles study Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.085306  0.524
2012 Chen J, Selloni A. Water adsorption and oxidation at the Co 3O 4 (110) surface Journal of Physical Chemistry Letters. 3: 2808-2814. DOI: 10.1021/Jz300994E  0.548
2012 Tilocca A, Selloni A. DFT-GGA and DFT+ U simulations of thin water layers on reduced TiO 2 anatase Journal of Physical Chemistry C. 116: 9114-9121. DOI: 10.1021/Jp301624V  0.443
2012 Mosconi E, Selloni A, De Angelis F. Solvent effects on the adsorption geometry and electronic structure of dye-sensitized TiO 2: A first-principles investigation Journal of Physical Chemistry C. 116: 5333-5341. DOI: 10.1021/Jp209420H  0.414
2012 Mosconi E, Selloni A, De Angelis F. Solvent effects on the adsorption geometry and electronic structure of dye-sensitized TiO 2: A first-principles investigation Journal of Physical Chemistry C. 116: 5932-5940. DOI: 10.1021/jp209420h  0.32
2011 Sit PH, Car R, Cohen MH, Selloni A. Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. Inorganic Chemistry. 50: 10259-67. PMID 21923086 DOI: 10.1021/Ic2013107  0.453
2011 Sit PH, Zipoli F, Chen J, Car R, Cohen MH, Selloni A. Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 12136-43. PMID 21905140 DOI: 10.1002/Chem.201101916  0.583
2011 Aschauer U, Selloni A. Structure of the rutile TiO2(011) surface in an aqueous environment. Physical Review Letters. 106: 166102. PMID 21599389 DOI: 10.1103/Physrevlett.106.166102  0.672
2011 Liu LM, Li SC, Cheng H, Diebold U, Selloni A. Growth and organization of an organic molecular monolayer on TiO2: catechol on anatase (101). Journal of the American Chemical Society. 133: 7816-23. PMID 21542585 DOI: 10.1021/Ja200001R  0.321
2011 Chen J, Wu X, Selloni A. Electronic structure and bonding properties of cobalt oxide in the spinel structure Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245204  0.374
2011 Di Valentin C, Selloni A. Bulk and surface polarons in photoexcited anatase TiO 2 Journal of Physical Chemistry Letters. 2: 2223-2228. DOI: 10.1021/Jz2009874  0.472
2011 Sun C, Jia Y, Yang XH, Yang HG, Yao X, Lu GQ, Selloni A, Smith SC. Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide Journal of Physical Chemistry C. 115: 25590-25594. DOI: 10.1021/Jp210472P  0.382
2011 Sun C, Selloni A, Du A, Smith SC. Interaction of water with the fluorine-covered anatase TiO2 (001) surface Journal of Physical Chemistry C. 115: 17092-17096. DOI: 10.1021/Jp204900G  0.444
2011 Zipoli F, Car R, Cohen MH, Selloni A. Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature Catalysis Today. 165: 160-170. DOI: 10.1016/J.Cattod.2010.12.030  0.445
2010 Zipoli F, Car R, Cohen MH, Selloni A. Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water. Journal of Chemical Theory and Computation. 6: 3490-502. PMID 26617099 DOI: 10.1021/Ct100319B  0.534
2010 Aschauer U, Chen J, Selloni A. Peroxide and superoxide states of adsorbed O(2) on anatase TiO(2) (101) with subsurface defects. Physical Chemistry Chemical Physics : Pccp. 12: 12956-60. PMID 20820549 DOI: 10.1039/C0Cp00116C  0.664
2010 Zipoli F, Car R, Cohen MH, Selloni A. Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode. Journal of the American Chemical Society. 132: 8593-601. PMID 20521790 DOI: 10.1021/Ja910694P  0.515
2010 Cheng H, Selloni A. Hydroxide ions at the water/anatase TiO2(101) interface: structure and electronic states from first principles molecular dynamics. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 11518-25. PMID 20481448 DOI: 10.1021/La100672F  0.452
2010 Aschauer U, Selloni A. Influence of subsurface Ti interstitials on the reactivity of anatase (101) Proceedings of Spie - the International Society For Optical Engineering. 7758. DOI: 10.1117/12.862241  0.68
2010 Sun C, Liu LM, Selloni A, Lu GQ, Smith SC. Titania-water interactions: A review of theoretical studies Journal of Materials Chemistry. 20: 10319-10334. DOI: 10.1039/C0Jm01491E  0.398
2010 Vittadini A, Casarin M, Selloni A. Hydroxylation of TiO2-B: Insights from density functional calculations Journal of Materials Chemistry. 20: 5871-5877. DOI: 10.1039/C0Jm00422G  0.431
2010 De Angelis F, Fantacci S, Selloni A, Nazeeruddin MK, Grätzel M. First-principles modeling of the adsorption geometry and electronic structure of Ru(II) dyes on extended TiO2 substrates for dye-sensitized solar cell applications Journal of Physical Chemistry C. 114: 6054-6061. DOI: 10.1021/Jp911663K  0.431
2010 Aschauer U, He Y, Cheng H, Li SC, Diebold U, Selloni A. Influence of subsurface defects on the surface reactivity of TiO 2: Water on anatase (101) Journal of Physical Chemistry C. 114: 1278-1284. DOI: 10.1021/Jp910492B  0.682
2010 Takeuchi N, Kanai Y, Selloni A. Surface radical chain reaction revisited: Comparative investigation of styrene and 2,4-dimethyl-styrene on hydrogenated Si(001) surface from density functional theory calculations Journal of Physical Chemistry C. 114: 3981-3986. DOI: 10.1021/Jp9097183  0.6
2010 Zipoli F, Car R, Cohen MH, Selloni A. Theoretical design by first principles molecular dynamics of a bioinspired electrode-catalyst system for electrocatalytic hydrogen production from acidified water Journal of Chemical Theory and Computation. 6: 3490-3502. DOI: 10.1021/ct100319b  0.418
2010 Zipoli F, Cohen MH, Car R, Selloni A. Bioinspired catalyst/electrode system for hydrogen production Acs National Meeting Book of Abstracts.  0.373
2009 Zipoli F, Car R, Cohen MH, Selloni A. Hydrogen production by the naked active site of the di-iron hydrogenases in water. The Journal of Physical Chemistry. B. 113: 13096-106. PMID 19737003 DOI: 10.1021/Jp9059328  0.535
2009 Cheng H, Selloni A. Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101). The Journal of Chemical Physics. 131: 054703. PMID 19673581 DOI: 10.1063/1.3194301  0.454
2009 He Y, Tilocca A, Dulub O, Selloni A, Diebold U. Local ordering and electronic signatures of submonolayer water on anatase TiO2(101). Nature Materials. 8: 585-9. PMID 19465917 DOI: 10.1038/Nmat2466  0.437
2009 He Y, Dulub O, Cheng H, Selloni A, Diebold U. Evidence for the predominance of subsurface defects on reduced anatase TiO2(101). Physical Review Letters. 102: 106105. PMID 19392132 DOI: 10.1103/Physrevlett.102.106105  0.461
2009 Casarin M, Vittadini A, Selloni A. First principles study of hydrated/hydroxylated TiO2 nanolayers: from isolated sheets to stacks and tubes. Acs Nano. 3: 317-24. PMID 19236066 DOI: 10.1021/Nn800608N  0.371
2009 Li SC, Wang JG, Jacobson P, Gong XQ, Selloni A, Diebold U. Correlation between bonding geometry and band gap states at organic-inorganic interfaces: catechol on rutile TiO2(110). Journal of the American Chemical Society. 131: 980-4. PMID 19123790 DOI: 10.1021/Ja803595U  0.461
2009 Wu X, Walter EJ, Rappe AM, Car R, Selloni A. Hybrid density functional calculations of the band gap of Gax In1-x N Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.115201  0.529
2009 Cheng H, Selloni A. Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile Physical Review B. 79. DOI: 10.1103/Physrevb.79.092101  0.456
2009 Wu X, Selloni A, Car R. Order- N implementation of exact exchange in extended insulating systems Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.085102  0.483
2009 Vittadini A, Casarin M, Selloni A. Structure and Stability of TiO2-B Surfaces: A Density Functional Study Journal of Physical Chemistry C. 113: 18973-18977. DOI: 10.1021/Jp9073009  0.43
2009 Di Valentin C, Pacchioni G, Selloni A. Reduced and n-type doped TiO2: Nature of Ti3+ species Journal of Physical Chemistry C. 113: 20543-20552. DOI: 10.1021/Jp9061797  0.367
2009 He Y, Li WK, Gong XQ, Dulub O, Selloni A, Diebold U. Nucleation and growth of 1D water clusters on rutile TiO 2 (011)-2×l Journal of Physical Chemistry C. 113: 10329-10332. DOI: 10.1021/Jp903017X  0.421
2009 Wang JG, Selloni A. First principles study of fatty acid monolayers on au(lll) Journal of Physical Chemistry C. 113: 8895-8900. DOI: 10.1021/Jp901842P  0.407
2009 Gong XQ, Khorshidi N, Stierle A, Vonk V, Ellinger C, Dosch H, Cheng H, Selloni A, He Y, Dulub O, Diebold U. The 2 × 1 reconstruction of the rutile TiO2(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study Surface Science. 603: 138-144. DOI: 10.1016/J.Susc.2008.10.034  0.448
2009 Zipoli F, Car R, Cohen MH, Dismukes GC, Selloni A. Effects of a water environment on the structure and H2 production of the [FeFe]H cluster of di-iron hydrogenase Acs National Meeting Book of Abstracts.  0.4
2008 De Angelis F, Fantacci S, Selloni A. Alignment of the dye's molecular levels with the TiO(2) band edges in dye-sensitized solar cells: a DFT-TDDFT study. Nanotechnology. 19: 424002. PMID 21832662 DOI: 10.1088/0957-4484/19/42/424002  0.372
2008 Finazzi E, Di Valentin C, Pacchioni G, Selloni A. Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations. The Journal of Chemical Physics. 129: 154113. PMID 19045182 DOI: 10.1063/1.2996362  0.424
2008 Sbraccia C, Zipoli F, Car R, Cohen MH, Dismukes GC, Selloni A. Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts. The Journal of Physical Chemistry. B. 112: 13381-90. PMID 18826265 DOI: 10.1021/Jp803657B  0.498
2008 Gong XQ, Selloni A, Dulub O, Jacobson P, Diebold U. Small Au and Pt clusters at the anatase TiO2(101) surface: behavior at terraces, steps, and surface oxygen vacancies. Journal of the American Chemical Society. 130: 370-81. PMID 18069837 DOI: 10.1021/Ja0773148  0.407
2008 Wang JG, Prodan E, Car R, Selloni A. Band alignment in molecular devices: Influence of anchoring group and metal work function Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.245443  0.537
2008 Li WK, Gong XQ, Lu G, Selloni A. Different reactivities of TiO2 polymorphs: comparative DFT calculations of water and formic acid adsorption at anatase and brookite TiO2 surfaces Journal of Physical Chemistry C. 112: 6594-6596. DOI: 10.1021/Jp802335H  0.422
2008 Di Valentin C, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Czoska AM, Paganini MC, Giamello E. Density functional theory and electron paramagnetic resonance study on the effect of N-F codoping of TiO2 Chemistry of Materials. 20: 3706-3714. DOI: 10.1021/Cm703636S  0.389
2007 Wang JG, Selloni A. Influence of end group and surface structure on the current-voltage characteristics of alkanethiol monolayers on Au(111). The Journal of Physical Chemistry. A. 111: 12381-5. PMID 17997532 DOI: 10.1021/Jp075875F  0.416
2007 De Angelis F, Fantacci S, Selloni A, Nazeeruddin MK, Grätzel M. Time-dependent density functional theory investigations on the excited states of Ru(II)-dye-sensitized TiO2 nanoparticles: the role of sensitizer protonation. Journal of the American Chemical Society. 129: 14156-7. PMID 17960934 DOI: 10.1021/Ja076293E  0.339
2007 De Angelis F, Fantacci S, Selloni A, Grätzel M, Nazeeruddin MK. Influence of the sensitizer adsorption mode on the open-circuit potential of dye-sensitized solar cells. Nano Letters. 7: 3189-95. PMID 17854229 DOI: 10.1021/Nl071835B  0.321
2007 Gong XQ, Selloni A. First-principles study of the structures and energetics of stoichiometric brookite Ti O2 surfaces Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.235307  0.366
2007 Wang JG, Selloni A. The c(4 × 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): A DFT study Journal of Physical Chemistry C. 111: 12149-12151. DOI: 10.1021/Jp0745891  0.335
2007 Finazzi E, Di Valentin C, Selloni A, Pacchioni G. First principles study of nitrogen doping at the anatase TiO 2(101) surface Journal of Physical Chemistry C. 111: 9275-9282. DOI: 10.1021/Jp071186S  0.426
2007 Gong XQ, Selloni A. Role of steps in the reactivity of the anatase TiO2(101) surface Journal of Catalysis. 249: 134-139. DOI: 10.1016/J.Jcat.2007.04.011  0.458
2007 Di Valentin C, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini MC, Giamello E. N-doped TiO2: Theory and experiment Chemical Physics. 339: 44-56. DOI: 10.1016/J.Chemphys.2007.07.020  0.398
2007 Vittadini A, Casarin M, Selloni A. Chemistry of and on TiO2-anatase surfaces by DFT calculations: A partial review Theoretical Chemistry Accounts. 117: 663-671. DOI: 10.1007/S00214-006-0191-4  0.387
2006 Kanai Y, Wang X, Selloni A, Car R. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. The Journal of Chemical Physics. 125: 234104. PMID 17190544 DOI: 10.1063/1.2403861  0.68
2006 Di Valentin C, Pacchioni G, Selloni A. Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces. Physical Review Letters. 97: 166803. PMID 17155423 DOI: 10.1103/Physrevlett.97.166803  0.448
2006 Liang J, Sun Q, Selloni A, Scoles G. Side-by-side characterization of electron tunneling through monolayers of isomeric molecules: a combined experimental and theoretical study. The Journal of Physical Chemistry. B. 110: 24797-801. PMID 17149895 DOI: 10.1021/Jp066059V  0.342
2006 Livraghi S, Paganini MC, Giamello E, Selloni A, Di Valentin C, Pacchioni G. Origin of photoactivity of nitrogen-doped titanium dioxide under visible light. Journal of the American Chemical Society. 128: 15666-71. PMID 17147376 DOI: 10.1021/Ja064164C  0.375
2006 Sun Q, Selloni A. Interface and molecular electronic structure vs tunneling characteristics of CH3- and CF3-terminated thiol monolayers on Au(111). The Journal of Physical Chemistry. A. 110: 11396-400. PMID 17020248 DOI: 10.1021/Jp064905W  0.392
2006 Gong XQ, Selloni A, Batzill M, Diebold U. Steps on anatase TiO2(101). Nature Materials. 5: 665-70. PMID 16845415 DOI: 10.1038/Nmat1695  0.455
2006 Kanai Y, Selloni A. Competing mechanisms in the optically activated functionalization of the hydrogen-terminated Si(111) surface. Journal of the American Chemical Society. 128: 3892-3. PMID 16551080 DOI: 10.1021/Ja058698+  0.586
2006 Sun Q, Selloni A, Scoles G. Electronic structure of metal/molecule//metal junctions: a density functional theory study of the influence of the molecular terminal group. The Journal of Physical Chemistry. B. 110: 3493-8. PMID 16494403 DOI: 10.1021/Jp053673I  0.328
2006 Gong XQ, Selloni A, Vittadini A. Density functional theory study of formic acid adsorption on anatase TiO2(001): geometries, energetics, and effects of coverage, hydration, and reconstruction. The Journal of Physical Chemistry. B. 110: 2804-11. PMID 16471889 DOI: 10.1021/jp056572t  0.301
2006 Sun Q, Selloni A, Myers TH, Doolittle WA. Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(000 1̄) surfaces: First-principles density-functional calculations Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.195317  0.42
2006 Sun Q, Selloni A, Myers TH, Doolittle WA. Energetics of Mg incorporation at GaN(0001) and GaN (000 1̄) surfaces Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.155337  0.334
2006 Dulub O, Valentin CD, Selloni A, Diebold U. Structure, defects, and impurities at the rutile TiO2(0 1 1)-(2 × 1) surface: A scanning tunneling microscopy study Surface Science. 600: 4407-4417. DOI: 10.1016/J.Susc.2006.06.042  0.428
2005 Vittadini A, Casarin M, Sambi M, Selloni A. First-principles studies of vanadia-titania catalysts: beyond the monolayer. The Journal of Physical Chemistry. B. 109: 21766-71. PMID 16853827 DOI: 10.1021/Jp0536910  0.346
2005 Tilocca A, Di Valentin C, Selloni A. O2 interaction and reactivity on a model hydroxylated rutile(110) surface. The Journal of Physical Chemistry. B. 109: 20963-7. PMID 16853717 DOI: 10.1021/Jp0544181  0.456
2005 Gong XQ, Selloni A. Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface. The Journal of Physical Chemistry. B. 109: 19560-2. PMID 16853530 DOI: 10.1021/Jp055311G  0.426
2005 Kanai Y, Takeuchi N, Car R, Selloni A. Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. The Journal of Physical Chemistry. B. 109: 18889-94. PMID 16853431 DOI: 10.1021/Jp0527610  0.674
2005 Kanai Y, Cicero G, Selloni A, Car R, Galli G. A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. The Journal of Physical Chemistry. B. 109: 13656-62. PMID 16852711 DOI: 10.1021/Jp051360H  0.708
2005 Takeuchi N, Selloni A. Density functional theory study of one-dimensional growth of styrene on the hydrogen-terminated Si(001)-(3 x 1) surface. The Journal of Physical Chemistry. B. 109: 11967-72. PMID 16852475 DOI: 10.1021/Jp0507344  0.396
2005 Di Valentin C, Pacchioni G, Selloni A, Livraghi S, Giamello E. Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations. The Journal of Physical Chemistry. B. 109: 11414-9. PMID 16852395 DOI: 10.1021/Jp051756T  0.384
2005 Vittadini A, Casarin M, Selloni A. First principles studies of vanadia-titania monolayer catalysts: mechanisms of NO selective reduction. The Journal of Physical Chemistry. B. 109: 1652-5. PMID 16851138 DOI: 10.1021/Jp044752H  0.332
2005 Nazeeruddin MK, De Angelis F, Fantacci S, Selloni A, Viscardi G, Liska P, Ito S, Takeru B, Grätzel M. Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers. Journal of the American Chemical Society. 127: 16835-47. PMID 16316230 DOI: 10.1021/Ja052467L  0.337
2005 Tilocca A, Selloni A. O2 and vacancy diffusion on rutile(110): pathways and electronic properties. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1911-6. PMID 16080219 DOI: 10.1002/Cphc.200400570  0.43
2005 Sun Q, Selloni A, Scoles G. Electron tunneling through molecular media: a density functional study of Au/Dithiol/Au systems. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1906-10. PMID 16075433 DOI: 10.1002/Cphc.200400576  0.342
2005 Di Valentin C, Tilocca A, Selloni A, Beck TJ, Klust A, Batzill M, Losovyj Y, Diebold U. Adsorption of water on reconstructed rutile TiO2(011)-(2 x 1): Ti=O double bonds and surface reactivity. Journal of the American Chemical Society. 127: 9895-903. PMID 15998096 DOI: 10.1021/Ja0511624  0.461
2005 Takeuchi N, Selloni A, Myers TH, Doolittle A. Adsorption and diffusion of Ga and N adatoms on GaN surfaces: Comparing the effects of Ga coverage and electronic excitation Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.115307  0.323
2005 Di Valentin C, Pacchioni G, Selloni A. Theory of carbon doping of titanium dioxide Chemistry of Materials. 17: 6656-6665. DOI: 10.1021/Cm051921H  0.344
2005 Beck TJ, Klust A, Batzill M, Diebold U, Di Valentin C, Tilocca A, Selloni A. Mixed dissociated/molecular monolayer of water on the TiO2(0 1 1)-(2 × 1) surface Surface Science. 591: L267-L272. DOI: 10.1016/J.Susc.2005.06.021  0.444
2005 De Angelis F, Fantacci S, Selloni A, Nazeeruddin MK. Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4′-COO--2,2′-bpy)2(X) 2]4- (X = NCS, Cl) dyes in water solution Chemical Physics Letters. 415: 115-120. DOI: 10.1016/J.Cplett.2005.08.044  0.31
2004 Takeuchi N, Kanai Y, Selloni A. Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study. Journal of the American Chemical Society. 126: 15890-6. PMID 15571414 DOI: 10.1021/Ja046702W  0.591
2004 De Angelis F, Tilocca A, Selloni A. Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles. Journal of the American Chemical Society. 126: 15024-5. PMID 15547988 DOI: 10.1021/Ja045152Z  0.335
2004 Tilocca A, Selloni A. Vertical and lateral order in adsorbed water layers on anatase TiO2(101). Langmuir : the Acs Journal of Surfaces and Colloids. 20: 8379-84. PMID 15350117 DOI: 10.1021/La048937R  0.4
2004 Beck TJ, Klust A, Batzill M, Diebold U, Di Valentin C, Selloni A. Surface structure of TiO2(011)-(2x1). Physical Review Letters. 93: 036104. PMID 15323840 DOI: 10.1103/Physrevlett.93.036104  0.434
2004 Kanai Y, Tilocca A, Selloni A, Car R. First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways. The Journal of Chemical Physics. 121: 3359-67. PMID 15303898 DOI: 10.1063/1.1773159  0.673
2004 Wu X, Selloni A, Nayak SK. First principles study of CO oxidation on TiO2(110): the role of surface oxygen vacancies. The Journal of Chemical Physics. 120: 4512-6. PMID 15268619 DOI: 10.1063/1.1636725  0.414
2004 Di Felice R, Selloni A. Adsorption modes of cysteine on Au(111): thiolate, amino-thiolate, disulfide. The Journal of Chemical Physics. 120: 4906-14. PMID 15267352 DOI: 10.1063/1.1645789  0.389
2004 Di Valentin C, Pacchioni G, Selloni A. Origin of the different photoactivity of N-doped anatase and rutile TiO2 Physical Review B - Condensed Matter and Materials Physics. 70: 085116-1-085116-4. DOI: 10.1103/Physrevb.70.085116  0.328
2004 Tilocca A, Selloni A. Methanol adsorption and reactivity on clean and hydroxylated anatase(101) surfaces Journal of Physical Chemistry B. 108: 19314-19319. DOI: 10.1021/Jp046440K  0.445
2004 Vittadini A, Selloni A. Periodic density functional theory studies of vanadia-titania catalysts: Structure and stability of the oxidized monolayer Journal of Physical Chemistry B. 108: 7337-7343. DOI: 10.1021/Jp037869Z  0.414
2004 Tilocca A, Selloni A. Structure and Reactivity of Water Layers on Defect-Free and Defective Anatase TiO 2(101) Surfaces Journal of Physical Chemistry B. 108: 4743-4751. DOI: 10.1021/Jp037685K  0.438
2004 De Renzi V, Di Felice R, Marchetto D, Biagi R, Del Pennino U, Selloni A. Ordered (3 × 4) high-density phase of methylthiolate on Au(111) Journal of Physical Chemistry B. 108: 16-20. DOI: 10.1021/Jp0365054  0.376
2004 Sonnet P, Stauffer L, Selloni A. Improving carbon penetration in Si (0 0 1) surfaces by acting on the surface Si-defects Surface Science. 566: 916-920. DOI: 10.1016/J.Susc.2004.06.097  0.345
2004 De Angelis F, Fantacci S, Selloni A. Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: Influence of the pH Chemical Physics Letters. 389: 204-208. DOI: 10.1016/J.Cplett.2004.03.074  0.317
2003 Fantacci S, De Angelis F, Selloni A. Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory. Journal of the American Chemical Society. 125: 4381-7. PMID 12670263 DOI: 10.1021/Ja0207910  0.35
2003 Wu X, Selloni A, Lazzeri M, Nayak SK. Oxygen vacancy mediated adsorption and reactions of molecular oxygen on the TiO2(110) surface Physical Review B - Condensed Matter and Materials Physics. 68: 2414021-2414024. DOI: 10.1103/Physrevb.68.241402  0.424
2003 Sonnet P, Stauffer L, Selloni A, De Vita A. Influence of ad-dimers on the incorporation of carbon in the Si(100) surface Physical Review B - Condensed Matter and Materials Physics. 67: 2333051-2333054. DOI: 10.1103/Physrevb.67.233305  0.349
2003 Tilocca A, Selloni A. Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase Journal of Chemical Physics. 119: 7445-7450. DOI: 10.1063/1.1607306  0.427
2003 Piccinin S, Selloni A, Scandolo S, Car R, Scoles G. Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study Journal of Chemical Physics. 119: 6729-6735. DOI: 10.1063/1.1602057  0.56
2003 Di Felice R, Selloni A, Molinari E. DFT study of cysteine adsorption on Au(111) Journal of Physical Chemistry B. 107: 1151-1156. DOI: 10.1021/Jp0272421  0.32
2003 Diebold U, Ruzycki N, Herman GS, Selloni A. One step towards bridging the materials gap: Surface studies of TiO 2 anatase Catalysis Today. 85: 93-100. DOI: 10.1016/S0920-5861(03)00378-X  0.464
2003 Sonnet P, Stauffer L, Selloni A, Kelires PC. Defect-mediated carbon incorporation in the Si(0 0 1) surface: Role of stress and carbon-defect interactions Surface Science. 544: 277-284. DOI: 10.1016/J.Susc.2003.08.043  0.339
2002 Lazzeri M, Vittadini A, Selloni A. Erratum: Structure and energetics of stoichiometricTiO2anatase surfaces [Phys. Rev. B63, 155409 (2001)] Physical Review B. 65. DOI: 10.1103/Physrevb.65.119901  0.339
2002 Sonnet P, Selloni A, Stauffer L, De Vita A, Car R. Energetics of substitutional carbon in hydrogenated Si(100) Physical Review B - Condensed Matter and Materials Physics. 65: 853221-853226. DOI: 10.1103/Physrevb.65.085322  0.551
2002 Wu X, Senapati L, Nayak SK, Selloni A, Hajaligol M. A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters Journal of Chemical Physics. 117: 4010-4015. DOI: 10.1063/1.1483067  0.314
2002 Vittadini A, Selloni A. Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional study Journal of Chemical Physics. 117: 353-361. DOI: 10.1063/1.1481376  0.419
2002 Trave A, Selloni A, Goursot A, Tichit D, Weber J. First principles study of the structure and chemistry of Mg-based hydrotalcite-like anionic clays Journal of Physical Chemistry B. 106: 12291-12296. DOI: 10.1021/Jp026339K  0.341
2001 Lazzeri M, Selloni A. Stress-driven reconstruction of an oxide surface: the anatase TiO(2)(001)-(1 x 4) surface. Physical Review Letters. 87: 266105. PMID 11800846 DOI: 10.1103/Physrevlett.87.266105  0.42
2001 De Wijs GA, Selloni A. Patterning of Si(001) with halogens: Surface structure as a function of the halogen chemical potential Physical Review B - Condensed Matter and Materials Physics. 64: 414021-414024. DOI: 10.1103/Physrevb.64.041402  0.357
2001 Simon L, Stoffel M, Sonnet P, Kubler L, Stauffer L, Selloni A, De Vita A, Car R, Pirri C, Garreau G, Aubel D, Bischoff JL. Atomic structure of carbon-induced Si(001)c(4 × 4) reconstruction as a Si-Si homodimer and C-Si heterodimer network Physical Review B - Condensed Matter and Materials Physics. 64: 0353061-0353069. DOI: 10.1103/Physrevb.64.035306  0.551
2001 Lazzeri M, Vittadini A, Selloni A. Structure and energetics of stoichiometric TiO 2 anatase surfaces Physical Review B - Condensed Matter and Materials Physics. 63: 1554091-1554099. DOI: 10.1103/Physrevb.63.155409  0.463
2000 Sonnet P, Stauffer L, Selloni A, De Vita A, Car R, Simon L, Stoffel M, Kubler L. Energetics of surface and subsurface carbon incorporation in Si(100) Physical Review B - Condensed Matter and Materials Physics. 62: 6881-6884. DOI: 10.1103/Physrevb.62.6881  0.53
2000 Vittadini A, Selloni A, Rotzinger FP, Grätzel M. Formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations Journal of Physical Chemistry B. 104: 1300-1306. DOI: 10.1021/Jp993583B  0.446
1999 Musolino V, Selloni A, Car R. Structure and Dynamics of Small Metallic Clusters on an Insulating Metal-Oxide Surface: Copper on MgO(100) Physical Review Letters. 83: 3242-3245. DOI: 10.1103/Physrevlett.83.3242  0.503
1998 Vittadini A, Selloni A, Rotzinger FP, Grätzel M. Structure and energetics of water adsorbed at TiO2 anatase (101) and (001) surfaces Physical Review Letters. 81: 2954-2957. DOI: 10.1103/Physrevlett.81.2954  0.375
1998 De Wijs GA, De Vita A, Selloni A. First-principles study of chlorine adsorption and reactions on Si(100) Physical Review B - Condensed Matter and Materials Physics. 57: 10021-10029. DOI: 10.1103/Physrevb.57.10021  0.309
1998 Musolino V, Selloni A, Car R. First principles study of adsorbed Cun (n=1-4) microclusters on MgO(100): Structural and electronic properties Journal of Chemical Physics. 108: 5044-5054. DOI: 10.1063/1.475911  0.586
1998 Trave A, Buda F, Selloni A. CdS microclusters in sodalite frameworks of different composition: A density functional study Journal of Physical Chemistry B. 102: 1522-1527. DOI: 10.1021/Jp972088H  0.302
1998 Selloni A, Vittadini A, Grätzel M. The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics Surface Science. 402: 219-222. DOI: 10.1016/S0039-6028(97)01066-2  0.427
1998 Musolino V, Selloni A, Car R. Atomic and electronic structure of Cu clusters on MgO Surface Science. 402: 413-417. DOI: 10.1016/S0039-6028(97)01014-5  0.577
1998 De Angelis F, Re N, Sgamellotti A, Selloni A, Weber J, Floriani C. A dynamical density functional study of CO migration in the Reppe carbonylation Chemical Physics Letters. 291: 57-63. DOI: 10.1016/S0009-2614(98)00549-1  0.344
1997 De Wijs GA, De Vita A, Selloni A. Mechanism for SiCl2 formation and desorption and the growth of pits in the etching of Si(100) with chlorine Physical Review Letters. 78: 4877-4880. DOI: 10.1103/Physrevlett.78.4877  0.375
1997 Takeuchi N, Selloni A, Tosatti E. Transition from surface vibrations to liquidlike dynamics at an incompletely melted semiconductor surface Physical Review B - Condensed Matter and Materials Physics. 55: 15405-15407. DOI: 10.1103/Physrevb.55.15405  0.377
1997 Campana L, Selloni A, Weber J, Goursot A. Cation siting and dynamical properties of zeolite offretite from first-principles molecular dynamics Journal of Physical Chemistry B. 101: 9932-9939. DOI: 10.1021/Jp971167Q  0.306
1997 Vittadini A, Selloni A. H2 adsorption/desorption at Si(111)-(7 × 7): A density functional study Surface Science. 383: L779-L784. DOI: 10.1016/S0039-6028(97)00251-3  0.431
1997 Campana L, Selloni A, Weber J, Goursot A. First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+, H+) substitutions Il Nuovo Cimento D. 19: 1649-1655. DOI: 10.1007/Bf03185359  0.307
1996 de Wijs GA, Selloni A. Chlorine on Si(001)-(2 x 1): Bridge versus Terminal Bonding. Physical Review Letters. 77: 881-884. PMID 10062930 DOI: 10.1103/Physrevlett.77.881  0.377
1996 Daul C, Frioud M, Schafer O, Selloni A. Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5 Chemical Physics Letters. 262: 74-79. DOI: 10.1016/0009-2614(96)01056-1  0.346
1995 de Wijs GA, Pastore G, Selloni A, van der Lugt W. Electron-ion correlation in liquid metals from first principles: Liquid Mg and liquid Bi. Physical Review Letters. 75: 4480-4483. PMID 10059919 DOI: 10.1103/Physrevlett.75.4480  0.319
1995 Vittadini A, Selloni A, Casarin M. Binding and diffusion of hydroxyl radicals on Si(100): A first-principles study. Physical Review. B, Condensed Matter. 52: 5885-5889. PMID 9981778 DOI: 10.1103/Physrevb.52.5885  0.445
1995 Takeuchi N, Selloni A, Tosatti E. Atomic dynamics and structure of the Ge(111)c(2 x 8) surface. Physical Review. B, Condensed Matter. 51: 10844-10850. PMID 9977780 DOI: 10.1103/Physrevb.51.10844  0.352
1995 Wijs GAD, Pastore G, Selloni A, Lugt WVD. First‐principles molecular‐dynamics simulation of liquid CsPb Journal of Chemical Physics. 103: 5031-5040. DOI: 10.1063/1.470590  0.321
1995 Campana L, Selloni A, Weber J, Goursot A. Structure and stability of zeolite offretite under Si4+/(Al3+, M+) substitution (M = Na, K): A first principles molecular dynamics study Journal of Physical Chemistry. 99: 16351-16356. DOI: 10.1021/J100044A023  0.304
1995 Selloni A, Takeuchi N, Tosatti E. Reconstructions and phase transitions at semiconductor surfaces: Ge(111) Surface Science. 331: 995-1001. DOI: 10.1016/0039-6028(95)00102-6  0.335
1995 Vittadini A, Selloni A. Density functional study of H2 desorption from monohydride and dihydride Si(100) surfaces Chemical Physics Letters. 235: 334-340. DOI: 10.1016/0009-2614(95)00129-R  0.432
1994 Takeuchi N, Selloni A, Tosatti E. Metallization and incomplete melting of a semiconductor surface at high temperature. Physical Review Letters. 72: 2227-2230. PMID 10055821 DOI: 10.1103/Physrevlett.72.2227  0.312
1994 Vittadini A, Selloni A, Casarin M. Pairing of hydrogen atoms on the Si(100)-(2 x 1) surface: The role of interactions among dimers. Physical Review. B, Condensed Matter. 49: 11191-11195. PMID 10009969 DOI: 10.1103/Physrevb.49.11191  0.372
1994 Takeuchi N, Selloni A, Tosatti E. Adatom diffusion and disordering at the Ge(111)-c(2 x 8)-(1 x 1) surface transition. Physical Review. B, Condensed Matter. 49: 10757-10760. PMID 10009909 DOI: 10.1103/Physrevb.49.10757  0.341
1994 Ancilotto F, Selloni A, Car R. Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics. Physical Review. B, Condensed Matter. 50: 15158-15165. PMID 9975868 DOI: 10.1103/Physrevb.50.15158  0.586
1994 Takeuchi N, Selloni A, Tosatti E. Energy barriers, adatom diffusion and field-induced disordering of the Ge(111)c(2 × 8) surface at T ≈ 300°C Surface Science. 307: 755-760. DOI: 10.1016/0039-6028(94)91488-5  0.333
1994 Campana L, Selloni A, Weber J, Pasquarello A, Papai I, Goursot A. First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite Chemical Physics Letters. 226: 245-250. DOI: 10.1016/0009-2614(94)00731-4  0.354
1993 Ancilotto F, Selloni A, Car R. beta -phase of Pb on Ge(111): The competing roles of electronic bonding and thermal fluctuations. Physical Review Letters. 71: 3685-3688. PMID 10055046 DOI: 10.1103/Physrevlett.71.3685  0.548
1993 Takeuchi N, Selloni A, Tosatti E. First principles calculations of the cleaved and annealed Ge(111) surfaces Surface Science. 287: 303-307. DOI: 10.1016/0039-6028(93)90791-H  0.434
1993 Vittadini A, Selloni A, Casarin M. Energetics of atomic hydrogen diffusion on Si(100) Surface Science. 289: L625-L630. DOI: 10.1016/0039-6028(93)90649-5  0.356
1993 de Wijs GA, Pastore G, Selloni A, van der Lugt W. Ab initio molecular dynamics study of liquid Li12Si7 Journal of Non-Crystalline Solids. 156: 961-964. DOI: 10.1016/0022-3093(93)90105-7  0.322
1992 Takeuchi N, Selloni A, Tosatti E. Do we know the true structure of Ge(111)c(2 x 8)? Physical Review Letters. 69: 648-651. PMID 10046995 DOI: 10.1103/Physrevlett.69.648  0.377
1992 Ancilotto F, Selloni A. Hydrogen-induced dereconstruction of Si(111)2 x 1 from first-principles molecular dynamics. Physical Review Letters. 68: 2640-2643. PMID 10045450 DOI: 10.1103/Physrevlett.68.2640  0.433
1992 Vittadini A, Selloni A, Car R, Casarin M. Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1 x 1 surface. Physical Review. B, Condensed Matter. 46: 4348-4351. PMID 10004184 DOI: 10.1103/Physrevb.46.4348  0.55
1992 Fois E, Selloni A, Pastore G, Zhang Q, Car R. Structure, electronic properties, and defects of amorphous gallium arsenide. Physical Review. B, Condensed Matter. 45: 13378-13382. PMID 10001421 DOI: 10.1103/Physrevb.45.13378  0.572
1991 Takeuchi N, Selloni A, Shkrebtii AI, Tosatti E. Structural and electronic properties of the (111)2 x 1 surface of Ge from first-principles calculations. Physical Review. B, Condensed Matter. 44: 13611-13617. PMID 9999563 DOI: 10.1103/Physrevb.44.13611  0.404
1991 Ancilotto F, Selloni A, Tosatti E. Symmetry-breaking relaxation of vacancies on Si(111)2 x 1. Physical Review. B, Condensed Matter. 43: 5180-5183. PMID 9997905 DOI: 10.1103/Physrevb.43.5180  0.454
1991 Ancilotto F, Selloni A, Andreoni W, Baroni S, Car R, Parrinello M. Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations. Physical Review. B, Condensed Matter. 43: 8930-8933. PMID 9996562 DOI: 10.1103/Physrevb.43.8930  0.617
1991 Ancilotto F, Andreoni W, Selloni A, Car R, Parrinello M. Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics Physica Scripta. 1991: 21-25. DOI: 10.1088/0031-8949/1991/T35/004  0.659
1990 Manghi F, Molinari E, Selloni A, Del Sole R. Anisotropy in the optical spectrum of the GaAs(110) surface. Physical Review Letters. 65: 937. PMID 10043062 DOI: 10.1103/Physrevlett.65.937  0.306
1990 Ancilotto F, Andreoni W, Selloni A, Car R, Parrinello M. Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics. Physical Review Letters. 65: 3148-3151. PMID 10042793 DOI: 10.1103/Physrevlett.65.3148  0.659
1990 Zhang Q, Chiarotti G, Selloni A, Car R, Parrinello M. Atomic structure and bonding in liquid GaAs from Iab-initioP molecular dynamics. Physical Review. B, Condensed Matter. 42: 5071-5081. PMID 9996067 DOI: 10.1103/Physrevb.42.5071  0.618
1990 Manghi F, Del Sole R, Selloni A, Molinari E. Anisotropy of surface optical properties from first-principles calculations. Physical Review. B, Condensed Matter. 41: 9935-9946. PMID 9993377 DOI: 10.1103/Physrevb.41.9935  0.343
1990 Zhang QM, Chiarotti G, Selloni A, Car R, Parrinello M. Atomic structure and bonding in liquid GaAs Journal of Non-Crystalline Solids. 930-933. DOI: 10.1016/0022-3093(90)90678-F  0.61
1990 Xu LF, Selloni A, Parrinello M. Dipolar atoms and spin paired species in NaNaBr solutions Journal of Non-Crystalline Solids. 926-929. DOI: 10.1016/0022-3093(90)90677-E  0.457
1989 Fois E, Selloni A, Parrinello M. Approach to metallic behavior in metal-molten-salt solutions. Physical Review. B, Condensed Matter. 39: 4812-4815. PMID 9948863 DOI: 10.1103/Physrevb.39.4812  0.391
1989 Selloni A, Fois ES, Parrinello M, Car R. Simulation of electrons in molten salts Physica Scripta. 1989: 261-267. DOI: 10.1088/0031-8949/1989/T25/048  0.602
1989 Manghi F, Sole RD, Molinari E, Selloni A. First-principles calculation of anisotropic reflectance at the GaAs(110) surface Surface Science. 211: 518-523. DOI: 10.1016/0039-6028(89)90809-1  0.402
1989 Xu L, Selloni A, Parrinello M. Dipolar atoms, spin-paired species and the anomalous behavior of NaNaBr solutions Chemical Physics Letters. 162: 27-31. DOI: 10.1016/0009-2614(89)85060-2  0.458
1988 Fois ES, Selloni A, Parrinello M, Car R. Bipolarons in metal-metal halide solutions The Journal of Physical Chemistry. 92: 3268-3273. DOI: 10.1021/J100322A039  0.537
1987 Selloni A, Carnevali P, Car R, Parrinello M. Localization, hopping, and diffusion of electrons in molten salts. Physical Review Letters. 59: 823-826. PMID 10035880 DOI: 10.1103/Physrevlett.59.823  0.56
1987 Selloni A, Car R, Parrinello M, Carnevali P. Electron pairing in dilute liquid metal-metal halide solutions The Journal of Physical Chemistry. 91: 4947-4949. DOI: 10.1021/J100303A013  0.591
1987 Manghi F, Molinari E, Sole Rd, Selloni A. Microscopic calculation of differential reflectivity of GaP(110) Surface Science. 189: 1028-1032. DOI: 10.1016/S0039-6028(87)80545-9  0.402
1987 Bianconi A, Sole RD, Selloni A, Chiaradia P, Fanfoni M, Davoli I. Partial density of unoccupied states and L2,3-x-ray absorption spectrum of bulk silicon and of the Si(1 1 1) 2 × 1 surface Solid State Communications. 64: 1313-1316. DOI: 10.1016/0038-1098(87)90632-6  0.389
1986 Selloni A, Marsella P, Del Sole R. Microscopic calculation of the surface contribution to optical reflectivity: Application to Si. Physical Review. B, Condensed Matter. 33: 8885-8888. PMID 9938316 DOI: 10.1103/Physrevb.33.8885  0.349
1986 Selloni A, Sole RD. Optical and electron energy-loss spectra of Si(111)2 × 1 Surface Science. 168: 35-45. DOI: 10.1016/0039-6028(86)90833-2  0.388
1985 Del Sole R, Selloni A. Erratum: Chain model of Si (111)2 x 1 surface: Optical properties and surface-state excitons Physical Review. B, Condensed Matter. 32: 1353. PMID 9949081 DOI: 10.1103/Physrevb.32.1353.2  0.36
1985 Selloni A, Carnevali P, Tosatti E, Chen CD. Voltage-dependent scanning-tunneling microscopy of a crystal surface: Graphite. Physical Review. B, Condensed Matter. 31: 2602-2605. PMID 9936101 DOI: 10.1103/Physrevb.31.2602  0.432
1985 Pantelides ST, Selloni A, Car R. Energy-gap reduction in heavily doped silicon: Causes and consequences Solid State Electronics. 28: 17-24. DOI: 10.1016/0038-1101(85)90205-9  0.606
1984 Chen CD, Selloni A, Tosatti E. Electron-phonon coupling and surface-state polarons on Si(111)2×1 Physical Review B. 30: 7067-7091. DOI: 10.1103/Physrevb.30.7067  0.372
1984 Stoll E, Baratoff A, Selloni A, Carnevali P. Current distribution in the scanning vacuum tunnel microscope: a free-electron model Journal of Physics C: Solid State Physics. 17: 3073-3086. DOI: 10.1088/0022-3719/17/17/016  0.319
1983 Car R, Selloni A, Janak JF, Pantelides ST. The properties of crystalline silicon under laser irradiation Physica B-Condensed Matter. 1007-1009. DOI: 10.1016/0378-4363(83)90721-0  0.61
1983 Selloni A, Pantelides ST. Electronic properties of heavily-doped n-type silicon Physica B+C. 117: 78-80. DOI: 10.1016/0378-4363(83)90446-1  0.487
1982 Selloni A, Pantelides ST. Electronic structure and spectra of heavily doped n-type silicon Physical Review Letters. 49: 586-589. DOI: 10.1103/Physrevlett.49.586  0.47
1981 Selloni A, Quattropani A, Schwendimann P, Baltes HP. Switching in optical bistability by the anharmonic oscillator model Optica Acta. 28: 125-130. DOI: 10.1080/713820438  0.541
1981 Casula F, Selloni A. Electronic states and electron-phonon coupling at the 2×1 reconstructed Si(111) surface Solid State Communications. 37: 495-499. DOI: 10.1016/0038-1098(81)90486-5  0.411
1981 Car R, Selloni A, Altarelli M. Local field corrections to binding energies of substitutional and interstitial donors in Si and Ge Solid State Communications. 39: 1013-1016. DOI: 10.1016/0038-1098(81)90078-8  0.501
1980 Selloni A, Quattropani A, Schwendimann P, Baltes HP. Temperature effects in photodetection: Additional results Physical Review A. 22: 315-317. DOI: 10.1103/Physreva.22.315  0.539
1979 Car R, Selloni A. Local-Field Effects in the Screening of Impurities in Silicon Physical Review Letters. 43: 405-405. DOI: 10.1103/Physrevlett.43.405.2  0.455
1979 Casula F, Ossicini S, Selloni A. Electronic structure of the (111) ideal and relaxed surface of silicon by the chemical pseudopotential method Solid State Communications. 30: 309-313. DOI: 10.1016/0038-1098(79)90083-8  0.416
1978 Selloni A, Schwendimann P, Quattropani A, Baltes HP. Temperature effects in photodetection Physical Review A. 18: 2234-2240. DOI: 10.1103/Physreva.18.2234  0.573
1978 Selloni A, Schwendimann P, Quattropani A, Baltes HP. Open-system theory of photodetection: Dynamics of field and atomic moments Journal of Physics a: General Physics. 11: 1427-1438. DOI: 10.1088/0305-4470/11/7/029  0.58
1978 Casula F, Ossicini S, Selloni A. Electronic vacancy states in silicon by the chemical pseudopotential method Solid State Communications. 28: 141-145. DOI: 10.1016/0038-1098(78)90345-9  0.365
1977 Selloni A, Ossicini S, Tosatti E. Chemical pseudopotential and semiconductor surface states Il Nuovo Cimento B Series 11. 39: 786-790. DOI: 10.1007/Bf02725824  0.4
1975 Selloni A, Tosatti E. Model band structure of reconstructed (111) 2 × 1 surface of silicon Solid State Communications. 17: 387-390. DOI: 10.1016/0038-1098(75)90317-8  0.427
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