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1

QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS

Ma, Changru, Martin-Samos, Layla, Fabris, Stefano, Laio, Alessandro, Piccinin, Simone

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 806 KB

english, 2015

2

Aggregative games and oligopoly theory: shortârun and longârun analysis

Anderson, Simon P., Erkal, Nisvan, Piccinin, Daniel

Journal:

The RAND Journal of Economics

Year:

2020

File:

PDF, 552 KB

2020

3

Key role of chemistry versus bias in electrocatalytic oxygen evolution

Nong, Hong Nhan, Falling, Lorenz J., Bergmann, Arno, Klingenhof, Malte, Tran, Hoang Phi, SpÃ¶ri, Camillo, Mom, Rik, Timoshenko, Janis, Zichittella, Guido, Knop-Gericke, Axel, Piccinin, Simone, PÃ©rez-

Journal:

Year:

2020

File:

PDF, 1.61 MB

2020

4

Oxidation of Ethylene on Oxygen Reconstructed Silver Surfaces

Jones, Travis E., Wyrwich, Regina, Böcklein, Sebastian, Rocha, Tulio C. R., Carbonio, Emilia A., Knop-Gericke, Axel, Schloegl, Robert, Günther, Sebastian, Wintterlin, Joost, Piccinin, Simone

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 8.28 MB

english, 2016

5

Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study

Simone Piccinin, Catherine Stampfl, Matthias Scheffler

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 504 KB

english, 2009

6

Alloy Catalyst in a Reactive Environment: The Example of Ag-Cu Particles for Ethylene Epoxidation

Piccinin, Simone, Zafeiratos, Spiros, Stampfl, Catherine, Hansen, Thomas W., Hävecker, Michael, Teschner, Detre, Bukhtiyarov, Valerii I., Girgsdies, Frank, Knop-Gericke, Axel, Schlögl, Robert

Journal:

Physical Review Letters

Year:

2010

Language:

english

File:

PDF, 1.16 MB

english, 2010

7

Reaction Mechanisms of Water Splitting and H 2 Evolution by a Ru(II)-Pincer Complex Identified with Ab Initio Metadynamics Simulations

Ma, Changru, Piccinin, Simone, Fabris, Stefano

Journal:

Year:

2012

Language:

english

File:

PDF, 2.25 MB

english, 2012

8

ChemInform Abstract: Alloys in Catalysis: Phase Separation and Surface Segregation Phenomena in Response to the Reactive Environment

Spiros Zafeiratos, Simone Piccinin, Detre Teschner

Journal:

Year:

2012

File:

PDF, 18 KB

2012

9

Atomistic Structure of Cobalt-Phosphate Nanoparticles for Catalytic Water Oxidation

Hu, Xiao Liang, Piccinin, Simone, Laio, Alessandro, Fabris, Stefano

Journal:

Year:

2012

Language:

english

File:

PDF, 2.77 MB

english, 2012

10

Insulin Receptor β-Subunit Haploinsufficiency Impairs Hippocampal Late-Phase LTP and Recognition Memory

Robert Nisticò, Virve Cavallucci, Sonia Piccinin, Simone Macrì, Marco Pignatelli, Bisan Mehdawy, Fabio Blandini, Giovanni Laviola, Davide Lauro, Nicola B. Mercuri, Marcello D’Amelio

Journal:

NeuroMolecular Medicine

Year:

2012

Language:

english

File:

PDF, 462 KB

english, 2012

11

Relativity and the nobility of gold

Jones, Travis E., Piccinin, Simone, Stampfl, Catherine

Journal:

Materials Chemistry and Physics

Year:

2013

Language:

english

File:

PDF, 737 KB

english, 2013

12

Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment

Stampfl, Catherine, Soon, Aloysius, Piccinin, Simone, Shi, Hongqing, Zhang, Hong

Journal:

Journal of Physics Condensed Matter

Year:

2008

Language:

english

File:

PDF, 4.19 MB

english, 2008

13

Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation

Fronzi, Marco, Piccinin, Simone, Delley, Bernard, Traversa, Enrico, Stampfl, Catherine

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 2.22 MB

english, 2009

14

Interface structure and reactivity of water-oxidation Ru–polyoxometalate catalysts on functionalized graphene electrodes

Ma, Changru, Piccinin, Simone, Fabris, Stefano

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.79 MB

english, 2014

15

Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors

Nguyen, Ngoc Linh, de Gironcoli, Stefano, Piccinin, Simone

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

16

CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study

Piccinin, Simone, Stamatakis, Michail

Journal:

Year:

2014

Language:

english

File:

PDF, 1.64 MB

english, 2014

17

Stability of Intermediate States for Ethylene Epoxidation on Ag–Cu Alloy Catalyst: A First-Principles Investigation

Nguyen, Ngoc Linh, Piccinin, Simone, de Gironcoli, Stefano

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.99 MB

english, 2011

18

Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches against Coupled Cluster Methods

Kwapien, Karolina, Piccinin, Simone, Fabris, Stefano

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 2.01 MB

english, 2013

19

CHx adsorption (x = 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation

Fronzi, Marco, Piccinin, Simone, Delley, Bernard, Traversa, Enrico, Stampfl, Catherine

Journal:

Year:

2014

Language:

english

File:

PDF, 2.01 MB

english, 2014

20

Adsorbate induced vacancy formation on silver surfaces

Jones, Travis E., Rocha, Tulio C. R., Knop-Gericke, Axel, Stampfl, Catherine, Schlögl, Robert, Piccinin, Simone

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.34 MB

english, 2014

21

First-principles study of the mechanism of ethylene epoxidation over Ag–Cu particles

Piccinin, Simone, Nguyen, Ngoc Linh, Stampfl, Catherine, Scheffler, Matthias

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 397 KB

english, 2010

22

A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands

Piccinin, Simone, Fabris, Stefano

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.94 MB

english, 2011

23

Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study

Nguyen, Manh-Thuong, Seriani, Nicola, Piccinin, Simone, Gebauer, Ralph

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 816 KB

english, 2014

24

Alloys in catalysis: phase separation and surface segregation phenomena in response to the reactive environment

Zafeiratos, Spiros, Piccinin, Simone, Teschner, Detre

Journal:

Catalysis Science & Technology

Year:

2012

Language:

english

File:

PDF, 3.47 MB

english, 2012

25

Photo-Oxidation of Water on Defective Hematite(0001)

Nguyen, Manh-Thuong, Piccinin, Simone, Seriani, Nicola, Gebauer, Ralph

Journal:

Year:

2015

Language:

english

File:

PDF, 281 KB

english, 2015

26

First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment

Piccinin, Simone, Stampfl, Catherine, Scheffler, Matthias

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 395 KB

english, 2008

27

Mechanistic Insights into CO 2 Activation via Reverse Water–Gas Shift on Metal Surfaces

Dietz, Luca, Piccinin, Simone, Maestri, Matteo

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 991 KB

english, 2015

28

Nano-Scale Corrugations in Graphene: A Density Functional Theory Study of Structure, Electronic Properties and Hydrogenation

Rossi, Antonio, Piccinin, Simone, Pellegrini, Vittorio, de Gironcoli, Stefano, Tozzini, Valentina

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

29

Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

Jones, Travis E., Rocha, Tulio C. R., Knop-Gericke, Axel, Stampfl, Catherine, Schlögl, Robert, Piccinin, Simone

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 7.38 MB

english, 2015

30

Adsorption of alkali adatoms on graphene supported by the Au/Ni(111) surface

Praveen, C. S., Piccinin, Simone, Fabris, Stefano

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 2.90 MB

english, 2015

31

Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver

Jones, Travis E., Rocha, Tulio C. R., Knop-Gericke, Axel, Stampfl, Catherine, Schlögl, Robert, Piccinin, Simone

Journal:

Year:

2015

Language:

english

File:

PDF, 894 KB

english, 2015

32

Inhibition of hippocampal plasticity in rats performing contrafreeloading for water under repeated administrations of pramipexole

Schepisi, Chiara, Pignataro, Annabella, Doronzio, Salvatore Simone, Piccinin, Sonia, Ferraina, Caterina, Di Prisco, Silvia, Feligioni, Marco, Pittaluga, Anna, Mercuri, Nicola Biagio, Ammassari-Teule,

Journal:

Psychopharmacology

Year:

2016

Language:

english

File:

PDF, 1.11 MB

english, 2016

33

Rationalising the relation between adlayer structure and observed kinetics in catalysis

Stamatakis, Michail, Piccinin, Simone

Journal:

Year:

2016

Language:

english

File:

PDF, 916 KB

english, 2016

34

ChemInform Abstract: Alloys in Catalysis: Phase Separation and Surface Segregation Phenomena in Response to the Reactive Environment

Zafeiratos, Spiros, Piccinin, Simone, Teschner, Detre

Journal:

Year:

2013

File:

PDF, 18 KB

2013

35

B.11 - PRAMIPEXOLE DISRUPTS SYNAPTIC PLASTICITY IN THE CA1 AREA OF THE HIPOCAMPUS OF RATS THAT DEVELOP CONTRAFREELOADING FOR WATER, AN ANIMAL MODEL OF COMPULSIVE BEHAVIOR

Schepisi, Chiara, Piccinin, Sonia, Simone Doronzio, Salvatore, Pignataro, Annabella, Ammassari-Teule, Martine, Nisticò, Robert, Nencini, Paolo

Journal:

Behavioural Pharmacology

Year:

2013

Language:

english

File:

PDF, 93 KB

english, 2013

36

NS.4.2 - PRAMIPEXOLE DISRUPTS SYNAPTIC PLASTICITY IN THE CA1 AREA OF THE HIPOCAMPUS OF RATS THAT DEVELOP CONTRAFREELOADING FOR WATER, AN ANIMAL MODEL OF COMPULSIVE BEHAVIOR

Schepisi, Chiara, Piccinin, Sonia, Simone Doronzio, Salvatore, Pignataro, Annabella, Ammassari-Teule, Martine, Nisticò, Robert, Nencini, Paolo

Journal:

Behavioural Pharmacology

Year:

2013

Language:

english

File:

PDF, 91 KB

english, 2013

37

Reactive oxygen species in iridium-based OER catalysts

Pfeifer, Verena, Jones, Travis, Wrabetz, Sabine, Massué, Cyriac, Velesco-Velez, Juan-Jesus, Arrigo, Rosa, Scherzer, Michael, Piccinin, Simone, Haevecker, Michael, Knop-Gericke, Axel, Schlögl, Robert

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 5.86 MB

english, 2016

38

Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis

Piccinin, Simone, Stamatakis, Michail

Journal:

Topics in Catalysis

Year:

2017

Language:

english

File:

PDF, 802 KB

english, 2017

39

In situ observation of reactive oxygen species forming on oxygen-evolving iridium surfaces

Pfeifer, Verena, Jones, Travis, Velesco-Velez, Juan-Jesus, Arrigo, Rosa, Piccinin, Simone, Haevecker, Michael, Knop-Gericke, Axel, Schlogl, R

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016

40

Ab Initio Thermodynamics of Surface Oxide Structures under Controlled Growth Conditions

Lee, Taehun, Lee, Yonghyuk, Piccinin, Simone, Soon, Aloysius

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

41

A Unified Picture of Water Oxidation on Bare and Gallium Oxide-Covered Hematite from Density Functional Theory

Ulman, Kanchan, Nguyen, Manh-Thuong, Seriani, Nicola, Piccinin, Simone, Gebauer, Ralph

Journal:

Year:

2017

Language:

english

File:

PDF, 11.91 MB

english, 2017

42

Hepatic PPARγ coactivator 1β drives mitochondrial and anabolic signatures that contribute to hepatocellular carcinoma progression

Piccinin, Elena, Peres, Claudia, Bellafante, Elena, Ducheix, Simon, Pinto, Claudio, Villani, Gaetano, Moschetta, Antonio

Journal:

Year:

2017

Language:

english

File:

PDF, 2.13 MB

english, 2017

43

The Role of Solvent in the Energy Level Alignment of Dye-Sensitized NiO Interfaces

Piccinin, Simone, Rocca, Dario, Pastore, Mariachiara

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.34 MB

english, 2017

44

Are multiple Oxygen Species Selective in Ethylene Epoxidation on Silver?

Carbonio, Emilia Andrea, Rocha, Tulio, Klyushin, Alexander Yu., Pis, Igor, Magnano, Elena, Nappini, Silvia, Piccinin, Simone, Knop-Gericke, Axel, Schlögl, Robert, Jones, Travis

Journal:

Chemical Science

Year:

2017

Language:

english

File:

PDF, 1.44 MB

english, 2017

45

Water Oxidation by Ru-Polyoxometalate Catalysts: Overpotential Dependency on the Number and Charge of the Metal Centers

Piccinin, Simone, Fabris, Stefano

Journal:

Year:

2015

Language:

english

File:

PDF, 4.99 MB

english, 2015

46

Deletion of Stearoyl-CoA Desaturase-1 From the Intestinal Epithelium Promotes Inflammation and Tumorigenesis, Reversed by Dietary Oleate

Ducheix, Simon, Peres, Claudia, Härdfeldt, Jennifer, Frau, Carla, Mocciaro, Gabriele, Piccinin, Elena, Lobaccaro, Jean-Marc, Desantis, Stefania, Chieppa, Marcello, Bertrand-Michel, Justine, Plateroti,

Journal:

Gastroenterology

Year:

2018

Language:

english

File:

PDF, 8.30 MB

english, 2018

47

Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study

Ulman, Kanchan, Poli, Emiliano, Seriani, Nicola, Piccinin, Simone, Gebauer, Ralph

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.67 MB

english, 2019

48

The band structure and optical absorption of hematite (α-Fe 2 O 3 ): a first-principles GW-BSE study

Piccinin, Simone

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.85 MB

english, 2019

49

Quantitative Analysis of the Oxidation State of Cobalt Oxides by Resonant Photoemission Spectroscopy

Lykhach, Yaroslava, Piccinin, Simone, Skála, Tomáš, Bertram, Manon, Tsud, Nataliya, Brummel, Olaf, Farnesi Camellone, Matteo, Beranová, Klára, Neitzel, Armin, Fabris, Stefano, Prince, Kevin Charles, M

Journal:

The Journal of Physical Chemistry Letters

Year:

2019

Language:

english

File:

PDF, 880 KB

english, 2019

50

Role of Oleic Acid in the Gut-Liver Axis: From Diet to the Regulation of Its Synthesis via Stearoyl-CoA Desaturase 1 (SCD1)

Piccinin, Elena, Cariello, Marica, De Santis, Stefania, Ducheix, Simon, Sabbà, Carlo, Ntambi, James M., Moschetta, Antonio

Journal:

Year:

2019

Language:

english

File:

PDF, 1.11 MB

english, 2019

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