| Year |
Citation |
Score |
| 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 |
0.52 |
|
| 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 |
0.92 |
|
| 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 |
0.52 |
|
| 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 |
0.52 |
|
| 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 |
0.36 |
|
| 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 |
0.52 |
|
| 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 |
0.36 |
|
| 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 |
0.64 |
|
| 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 |
0.68 |
|
| 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 |
1 |
|
| 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 |
0.44 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
0.44 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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: 635-645. DOI: 10.1021/ct500815x |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2014 |
Chen X, Selloni A. Introduction: titanium dioxide (TiO2) nanomaterials. Chemical Reviews. 114: 9281-2. PMID 25294394 DOI: 10.1021/cr500422r |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2014 |
Lee JH, Selloni A. TiO2 /ferroelectric heterostructures as dynamic polarization-promoted catalysts for photochemical and electrochemical oxidation of water Physical Review Letters. 112. DOI: 10.1103/PhysRevLett.112.196102 |
1 |
|
| 2014 |
Li YF, Selloni A. Mechanism and activity of water oxidation on selected surfaces of pure and Fe-Doped NiOx Acs Catalysis. 4: 1148-1153. DOI: 10.1021/cs401245q |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2013 |
Lee JH, Hevia DF, Selloni A. Incorporation of nonmetal impurities at the anatase TiO2(001)- (1×4) surface Physical Review Letters. 110. DOI: 10.1103/PhysRevLett.110.016101 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2013 |
Ciancio R, Vittadini A, Selloni A, Arpaia R, Aruta C, Miletto Granozio F, Scotti Di Uccio U, Rossi G, Carlino E. Evolution of nanostructures of anatase TiO2 thin films grown on (001) LaAlO3 Journal of Nanoparticle Research. 15. DOI: 10.1007/s11051-013-1735-x |
1 |
|
| 2012 |
Sit PH, Cohen MH, Selloni A. Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation. The Journal of Physical Chemistry Letters. 3: 2409-14. PMID 26292124 DOI: 10.1021/jz300996c |
1 |
|
| 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 |
1 |
|
| 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 |
0.64 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2012 |
Ciancio R, Carlino E, Rossi G, Aruta C, Scotti Di Uccio U, Vittadini A, Selloni A. Magnéli-like phases in epitaxial anatase TiO 2 thin films Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.104110 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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/jp209479n |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
0.92 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2010 |
Zipoli F, Cohen MH, Car R, Selloni A. Bioinspired catalyst/electrode system for hydrogen production Acs National Meeting Book of Abstracts. |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
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| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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. |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 2008 |
Selloni A. Crystal growth: Anatase shows its reactive side. Nature Materials. 7: 613-5. PMID 18654584 DOI: 10.1038/nmat2241 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 2008 |
Jacobson P, Wang J, Connors M, Gong XQ, Selloni A, Diebold U. Bonding configurations of catechol on rutile and anatase TiO2 Acs National Meeting Book of Abstracts. |
1 |
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| 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 |
1 |
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| 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 |
1 |
|
| 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 |
1 |
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| 2007 |
Grassian VH, Meyer G, Abruña H, Coates GW, Achenie LE, Allison T, Brunschwig B, Ferry J, Garcia-Garibay M, Gardea-Torresdey J, Grey CP, Hutchison J, Li CJ, Liotta C, Ragauskas A, ... ... Selloni A, et al. Chemistry for a sustainable future. Environmental Science & Technology. 41: 4840-6. PMID 17711191 DOI: 10.1021/es0725798 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
|
| 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 |
1 |
|
| 2007 |
Di Valentin C, Diebold U, Selloni A. Doping and functionalization of photoactive semiconducting metal oxides Chemical Physics. 339: vii-viii. DOI: 10.1016/j.chemphys.2007.09.022 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
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| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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+ |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2006 |
De Angelis F, Fantacci S, Sgamellotti A, Selloni A. Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles Acs National Meeting Book of Abstracts. 231. |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2005 |
Selloni A, Vittadini A. Monolayer vanadia-titania catalysts: Growth, structure, and NO catalytic reduction from DFT calculations Acs National Meeting Book of Abstracts. 229: PHYS-209. |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
0.6 |
|
| 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 |
1 |
|
| 2004 |
Fantacci S, De Angelis F, Wang J, Bernhard S, Selloni A. A combined computational and experimental study of polynuclear Ru-TPPZ complexes: insight into the electronic and optical properties of coordination polymers. Journal of the American Chemical Society. 126: 9715-23. PMID 15291575 DOI: 10.1021/ja048421u |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2004 |
Beck TJ, Klust A, Batzill M, Diebold U, Di Valentin C, Selloni A. Surface structure of TiO2(011)-(2 × 1) Physical Review Letters. 93: 036104-1. DOI: 10.1103/PhysRevLett.93.036104 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 2004 |
Vargas MC, Selloni A. Surface deformations induced by CH 3S adsorption on Au(111) and Cu(111): A DFT study Revista Mexicana De Fisica. 50: 536-540. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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. |
1 |
|
| 2001 |
Vargas MC, Giannozzi P, Selloni A, Scoles G. Coverage-dependent adsorption of CH3S and (CH3S)2 on Au(111): A density functional theory study Journal of Physical Chemistry B. 105: 9509-9513. DOI: 10.1021/jp012241e |
1 |
|
| 2001 |
Lazzeri M, Selloni A. Stress-driven reconstruction of an oxide surface: The anatase TiO2(001)-(1 × 4) surface Physical Review Letters. 87: 2661051-2661054. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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 |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 1999 |
Musolino V, Dal Corso A, Selloni A. Initial stages of growth of copper on MgO(100): A first principles study Physical Review Letters. 83: 2761-2764. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 1998 |
Musolino V, Selloni A, Car R. Atomic and electronic structure of Cu clusters on MgO Surface Science. 402: 413-417. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 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. |
1 |
|
| 1997 |
Vittadini A, Selloni A. H2 adsorption/desorption at Si(111)-(7 × 7): A density functional study Surface Science. 383: L779-L784. |
1 |
|
| 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. |
1 |
|
| 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 |
0.01 |
|
| 1996 |
De Wijs GA, Pastore G, Selloni A, Van Der Lugt W. First-principles molecular dynamics simulation of liquid Mg3Bi2 Journal of Physics Condensed Matter. 8: 1879-1896. DOI: 10.1088/0953-8984/8/12/004 |
1 |
|
| 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 |
1 |
|
| 1996 |
De Wijs GA, Selloni A. Chlorine on Si(001)-(2 × 1): Bridge versus terminal bonding Physical Review Letters. 77: 881-884. |
1 |
|
| 1995 |
Vittadini A, Selloni A. Binding sites, migration paths, and barriers for hydrogen on Si(111)-(7 x 7). Physical Review Letters. 75: 4756-4759. PMID 10059989 |
0.36 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
0.68 |
|
| 1995 |
Vittadini A, Selloni A. Binding sites, migration paths, and barriers for hydrogen on Si(111)-(7 × 7) Physical Review Letters. 75: 4756-4759. DOI: 10.1103/PhysRevLett.75.4756 |
1 |
|
| 1995 |
Takeuchi N, Selloni A, Tosatti E. Atomic dynamics and structure of the Ge(111)c(2×8) surface Physical Review B. 51: 10844-10850. DOI: 10.1103/PhysRevB.51.10844 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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. |
1 |
|
| 1995 |
De Wijs GA, Pastore G, Selloni A, Van Der Lugt W. First-principles molecular-dynamics simulation of liquid CsPb The Journal of Chemical Physics. 103: 5031-5040. |
1 |
|
| 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 |
1 |
|
| 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 |
0.36 |
|
| 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 |
0.68 |
|
| 1994 |
de Wijs GA, Pastore G, Selloni A, van der Lugt W. Erratum: First-principles molecular-dynamics simulation of liquid Li12Si7 Physical Review. B, Condensed Matter. 50: 13077. PMID 9986933 |
0.56 |
|
| 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 |
1 |
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| 1994 |
de Wijs GA, Pastore G, Selloni A, van der Lugt W. Poly-anions in liquid CsPb: An ab initio molecular-dynamics simulation Epl. 27: 667-672. DOI: 10.1209/0295-5075/27/9/006 |
1 |
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| 1994 |
Vittadini A, Selloni A, Casarin M. Pairing of hydrogen atoms on the Si(100)-(2×1) surface: The role of interactions among dimers Physical Review B. 49: 11191-11195. DOI: 10.1103/PhysRevB.49.11191 |
1 |
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| 1994 |
Takeuchi N, Selloni A, Tosatti E. Adatom diffusion and disordering at the Ge(111)-c(2×8)-(1×1) surface transition Physical Review B. 49: 10757-10760. DOI: 10.1103/PhysRevB.49.10757 |
1 |
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| 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 |
1 |
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| 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 |
1 |
|
| 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 |
0.92 |
|
| 1993 |
de Wijs GA, Pastore G, Selloni A, van der Lugt W. First-principles molecular-dynamics simulation of liquid Li12Si7. Physical Review. B, Condensed Matter. 48: 13459-13468. PMID 10007740 DOI: 10.1103/PhysRevB.48.13459 |
1 |
|
| 1993 |
Ancilotto F, Selloni A, Car R. -Phase of Pb on Ge(111): The competing roles of electronic bonding and thermal fluctuations Physical Review Letters. 71: 3685-3688. DOI: 10.1103/PhysRevLett.71.3685 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 1993 |
Molinas-Mata P, Zegenhagen J, Bohringer M, Takeuchi N, Selloni A. In-plane asymmetries on the Ge(111)-c(2×8) surface mapped with the scanning tunneling microscope Materials Research Society Symposium Proceedings. 295: 207-212. |
1 |
|
| 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 |
0.68 |
|
| 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 |
0.56 |
|
| 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 |
0.92 |
|
| 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 |
0.92 |
|
| 1992 |
Vittadini A, Selloni A, Car R, Casarin M. Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1×1 surface Physical Review B. 46: 4348-4351. DOI: 10.1103/PhysRevB.46.4348 |
1 |
|
| 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 |
0.68 |
|
| 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 |
0.56 |
|
| 1991 |
Ancilotto F, Selloni A, Tosatti E. Theory of vacancy-stabilized ( sqrt 3 x sqrt 3 ) displacive reconstruction of the clean Si(111) surface. Physical Review. B, Condensed Matter. 43: 14726-14729. PMID 9997370 |
0.56 |
|
| 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 |
0.92 |
|
| 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 |
1 |
|
| 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 |
0.92 |
|
| 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 |
0.92 |
|
| 1989 |
Ancilotto F, Selloni A, Tosatti E. Lifetime for resonant tunneling in a transverse magnetic field. Physical Review. B, Condensed Matter. 40: 3729-3734. PMID 9992343 |
0.56 |
|
| 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 |
0.68 |
|
| 1989 |
Ancilotto F, Selloni A, Xu LF, Tosatti E. Time-dependent tunneling of electron wave packets in a transverse magnetic field. Physical Review. B, Condensed Matter. 39: 8322-8335. PMID 9947543 |
0.56 |
|
| 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 |
0.92 |
|
| 1986 |
Selloni A, Carnevali P, Tosatti E, Chen CD. Erratum: Voltage-dependent scanning-tunneling microscopy of a crystal surface: Graphite Physical Review. B, Condensed Matter. 34: 7406. PMID 9939408 |
0.68 |
|
| 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 |
0.68 |
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| Show low-probability matches. |
