Annabella Selloni - Publications

Affiliations: 
Chemistry Princeton University, Princeton, NJ 
Area:
electronic structure and molecular dynamics simulations
Website:
http://chemistry.princeton.edu/faculty/selloni

235 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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
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
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
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
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
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
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
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
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
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
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
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
2008 Selloni A. Crystal growth: Anatase shows its reactive side. Nature Materials. 7: 613-5. PMID 18654584 DOI: 10.1038/nmat2241  1
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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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