Simone Piccinin, Ph.D. - Publications

Affiliations: 
2006 Princeton University, Princeton, NJ 
Area:
atomistic and the electronic structure and dynamics in materials

37 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
2016 Stamatakis M, Piccinin S. Rationalizing the Relation between Adlayer Structure and Observed Kinetics in Catalysis Acs Catalysis. 6: 2105-2111. DOI: 10.1021/acscatal.5b02876  0.4
2015 Pfeifer V, Jones TE, Velasco Vélez JJ, Massué C, Greiner MT, Arrigo R, Teschner D, Girgsdies F, Scherzer M, Allan J, Hashagen M, Weinberg G, Piccinin S, Hävecker M, Knop-Gericke A, et al. The electronic structure of iridium oxide electrodes active in water splitting. Physical Chemistry Chemical Physics : Pccp. PMID 26700139 DOI: 10.1039/c5cp06997a  0.4
2015 Jones TE, Rocha TC, Knop-Gericke A, Stampfl C, Schlögl R, Piccinin S. Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere. Physical Chemistry Chemical Physics : Pccp. 17: 9288-312. PMID 25760562 DOI: 10.1039/c5cp00342c  0.4
2015 Fedorov A, Praveen CS, Verbitskiy NI, Haberer D, Usachov D, Vyalikh DV, Nefedov A, Wöll C, Petaccia L, Piccinin S, Sachdev H, Knupfer M, Büchner B, Fabris S, Grüneis A. Efficient gating of epitaxial boron nitride monolayers by substrate functionalization Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.125440  0.4
2015 Praveen CS, Piccinin S, Fabris S. Adsorption of alkali adatoms on graphene supported by the Au/Ni(111) surface Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.075403  0.4
2015 Dietz L, Piccinin S, Maestri M. Mechanistic insights into CO2 activation via reverse water - Gas shift on metal surfaces Journal of Physical Chemistry C. 119: 4959-4966. DOI: 10.1021/jp512962c  0.4
2015 Rossi A, Piccinin S, Pellegrini V, De Gironcoli S, Tozzini V. Nano-scale corrugations in graphene: A density functional theory study of structure, electronic properties and hydrogenation Journal of Physical Chemistry C. 119: 7900-7910. DOI: 10.1021/jp511409b  0.4
2015 Nguyen MT, Piccinin S, Seriani N, Gebauer R. Photo-oxidation of water on defective hematite(0001) Acs Catalysis. 5: 715-721. DOI: 10.1021/cs5017326  0.4
2015 Jones TE, Rocha TCR, Knop-Gericke A, Stampfl C, Schlögl R, Piccinin S. Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver Acs Catalysis. 5: 5846-5850. DOI: 10.1021/acscatal.5b01543  0.4
2015 Ma C, Martin-Samos L, Fabris S, Laio A, Piccinin S. QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS Computer Physics Communications. 195: 191-198. DOI: 10.1016/j.cpc.2015.04.024  0.4
2015 Pfeifer V, Jones TE, Velasco Vélez JJ, Massué C, Arrigo R, Teschner D, Girgsdies F, Scherzer M, Greiner MT, Allan J, Hashagen M, Weinberg G, Piccinin S, Hävecker M, Knop-Gericke A, et al. The electronic structure of iridium and its oxides Surface and Interface Analysis. DOI: 10.1002/sia.5895  0.4
2014 Ma C, Piccinin S, Fabris S. Rigid- and polarizable-ion potentials for modeling Ru-polyoxometalate catalysts for water oxidation. Acta Chimica Slovenica. 61: 302-7. PMID 25125113  0.4
2014 Jones TE, Rocha TC, Knop-Gericke A, Stampfl C, Schlögl R, Piccinin S. Adsorbate induced vacancy formation on silver surfaces. Physical Chemistry Chemical Physics : Pccp. 16: 9002-14. PMID 24695725 DOI: 10.1039/c4cp00778f  0.4
2014 Nguyen MT, Seriani N, Piccinin S, Gebauer R. Photo-driven oxidation of water on α-Fe2O3 surfaces: an ab initio study. The Journal of Chemical Physics. 140: 064703. PMID 24527933 DOI: 10.1063/1.4865103  0.4
2014 Ma C, Piccinin S, Fabris S. Interface structure and reactivity of water-oxidation Ru-polyoxometalate catalysts on functionalized graphene electrodes. Physical Chemistry Chemical Physics : Pccp. 16: 5333-41. PMID 24496469 DOI: 10.1039/c3cp54943g  0.4
2014 Fronzi M, Piccinin S, Delley B, Traversa E, Stampfl C. CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation Rsc Advances. 4: 12245-12251. DOI: 10.1039/c4ra01224k  0.4
2014 Piccinin S, Stamatakis M. CO oxidation on Pd(111): A first-principles-based kinetic monte carlo study Acs Catalysis. 4: 2143-2152. DOI: 10.1021/cs500377j  0.4
2013 Kwapien K, Piccinin S, Fabris S. Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches against Coupled Cluster Methods. The Journal of Physical Chemistry Letters. 4: 4223-30. PMID 26296169 DOI: 10.1021/jz402263d  0.4
2013 Nguyen NL, de Gironcoli S, Piccinin S. Ag-Cu catalysts for ethylene epoxidation: selectivity and activity descriptors. The Journal of Chemical Physics. 138: 184707. PMID 23676064 DOI: 10.1063/1.4803157  0.4
2013 Piccinin S, Sartorel A, Aquilanti G, Goldoni A, Bonchio M, Fabris S. Water oxidation surface mechanisms replicated by a totally inorganic tetraruthenium-oxo molecular complex. Proceedings of the National Academy of Sciences of the United States of America. 110: 4917-22. PMID 23479603 DOI: 10.1073/pnas.1213486110  0.4
2013 Haberer D, Petaccia L, Fedorov AV, Praveen CS, Fabris S, Piccinin S, Vilkov O, Vyalikh DV, Preobrajenski A, Verbitskiy NI, Shiozawa H, Fink J, Knupfer M, Büchner B, Grüneis A. Anisotropic Eliashberg function and electron-phonon coupling in doped graphene Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.081401  0.4
2013 Jones TE, Piccinin S, Stampfl C. Relativity and the nobility of gold Materials Chemistry and Physics. 141: 14-17. DOI: 10.1016/j.matchemphys.2013.04.049  0.4
2012 Hu XL, Piccinin S, Laio A, Fabris S. Atomistic structure of cobalt-phosphate nanoparticles for catalytic water oxidation. Acs Nano. 6: 10497-504. PMID 23145574 DOI: 10.1021/nn3044325  0.4
2012 Zafeiratos S, Piccinin S, Teschner D. Alloys in catalysis: Phase separation and surface segregation phenomena in response to the reactive environment Catalysis Science and Technology. 2: 1787-1801. DOI: 10.1039/c2cy00487a  0.4
2012 Ma C, Piccinin S, Fabris S. Reaction mechanisms of water splitting and H2 evolution by a Ru(II)-pincer complex identified with Ab initio metadynamics simulations Acs Catalysis. 2: 1500-1506. DOI: 10.1021/cs300350b  0.4
2011 Piccinin S, Fabris S. A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands. Physical Chemistry Chemical Physics : Pccp. 13: 7666-74. PMID 21340092 DOI: 10.1039/c0cp01915a  0.4
2011 Nguyen NL, Piccinin S, De Gironcoli S. Stability of intermediate states for ethylene epoxidation on Ag-Cu alloy catalyst: A first-principles investigation Journal of Physical Chemistry C. 115: 10073-10079. DOI: 10.1021/jp200489e  0.4
2011 Stampfl C, Piccinin S. Surface Chemistry and Catalysis from Ab Initio-Based Multiscale Approaches Computational Methods For Large Systems: Electronic Structure Approaches For Biotechnology and Nanotechnology. 561-588. DOI: 10.1002/9780470930779.ch17  0.4
2010 Piccinin S, Zafeiratos S, Stampfl C, Hansen TW, Hävecker M, Teschner D, Bukhtiyarov VI, Girgsdies F, Knop-Gericke A, Schlögl R, Scheffler M. Alloy catalyst in a reactive environment: the example of ag-cu particles for ethylene epoxidation. Physical Review Letters. 104: 035503. PMID 20366656 DOI: 10.1103/PhysRevLett.104.035503  0.4
2010 Piccinin S, Stampfl C. Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.155427  0.4
2010 Piccinin S, Nguyen NL, Stampfl C, Scheffler M. First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles Journal of Materials Chemistry. 20: 10521-10527. DOI: 10.1039/c0jm01916j  0.4
2009 Fronzi M, Piccinin S, Delley B, Traversa E, Stampfl C. Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation. Physical Chemistry Chemical Physics : Pccp. 11: 9188-99. PMID 19812840 DOI: 10.1039/b901831j  0.4
2009 Piccinin S, Stampfl C, Scheffler M. Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study Surface Science. 603: 1467-1475. DOI: 10.1016/j.susc.2008.10.050  0.4
2008 Piccinin S, Stampfl C, Scheffler M. First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.075426  0.4
2008 Stampfl C, Soon A, Piccinin S, Shi H, Zhang H. Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/18/184021  0.4
2005 Gebauer R, Piccinin S, Car R. Quantum collision current in electronic circuits. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1727-30. PMID 16144008 DOI: 10.1002/cphc.200400642  0.4
2003 Piccinin S, Selloni A, Scandolo S, Car R, Scoles G. Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study Journal of Chemical Physics. 119: 6729-6735. DOI: 10.1063/1.1602057  0.4
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