Catherine M. Stampfl: search on Z-Library

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1

Environment-dependent nanomorphology of TiN: the influence of surface vacancies

Lee, Taehun, Delley, Bernard, Stampfl, Catherine, Soon, Aloysius

Journal:

Year:

2012

Language:

english

File:

PDF, 528 KB

english, 2012

2

Oxygen adsorption on Ag(111): A density-functional theory investigation

Li, Wei-Xue, Stampfl, Catherine, Scheffler, Matthias

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 912 KB

english, 2002

3

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

Tawfik, Sherif Abdulkader, Isayev, Olexandr, Stampfl, Catherine, Shapter, Joe, Winkler, David A., Ford, Michael J.

Journal:

Advanced Theory and Simulations

Year:

2018

Language:

english

File:

PDF, 1.17 MB

english, 2018

4

Strain-Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors

Fang, Ruhao, Cui, Xiangyuan, Khan, Mansoor A., Stampfl, Catherine, Ringer, Simon P., Zheng, Rongkun

Journal:

Advanced Electronic Materials

Year:

2019

Language:

english

File:

PDF, 1.57 MB

english, 2019

5

Control of C 3 N 4 and C 4 N 3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms

Bafekry, Asadollah, Stampfl, Catherine, Akgenc, Berna, Ghergherehchi, Mitra

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 3.32 MB

english, 2020

6

Control of C 3 N 4 and C 4 N 3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms

Bafekry, Asadollah, Stampfl, Catherine, Akgenc, Berna, Ghergherehchi, Mitra

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 3.32 MB

2020

7

Active sites and mechanism of the direct conversion of methane and carbon dioxide to acetic acid over the zinc-modified H-ZSM-5 zeolite

Zhang, Peng, Yang, Xuejing, Hou, Xiuli, Mi, Jianli, Yuan, Zhizhong, Huang, Jun, Stampfl, Catherine

Journal:

Catalysis Science & Technology

Year:

2019

File:

PDF, 3.61 MB

2019

8

Dirac half-metallicity of Thin PdCl3 Nanosheets: Investigation of the Effects of External Fields, Surface Adsorption and Defect Engineering on the Electronic and Magnetic Properties

Bafekry, Asadollah, Stampfl, Catherine, Peeters, Francois M.

Journal:

Scientific Reports

Year:

2020

Language:

english

File:

PDF, 11.53 MB

english, 2020

9

Density of Configurational States from First-Principles Calculations: The Phase Diagram of Al–Na Surface Alloys

Mikael Borg, Catherine Stampfl, Anders Mikkelsen, Johan Gustafson, Edvin Lundgren, Matthias Scheffler, Jesper N. Andersen

Journal:

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

10

Non-local pseudopotentials in the multi-slice method of calculating electron wavefunctions in crystals

Kyozaburo Kambe, Catherine Stampfl

Journal:

Ultramicroscopy

Year:

1994

Language:

english

File:

PDF, 375 KB

english, 1994

11

Aluminium adsorption on Ir(1 1 1) at a quarter monolayer coverage: A first-principles study

Hong Zhang, Aloysius Soon, Bernard Delley, Catherine Stampfl

Journal:

Applied Surface Science

Year:

2008

Language:

english

File:

PDF, 326 KB

english, 2008

12

Adsorption of 2-chlorophenol on Cu2O(1 1 1)–CuCUS: A first-principles density functional study

Mohammednoor Altarawneh, Marian W. Radny, Phillip V. Smith, John C. Mackie, Eric M. Kennedy, Bogdan Z. Dlugogorski, Aloysius Soon, Catherine Stampfl

Journal:

Applied Surface Science

Year:

2010

Language:

english

File:

PDF, 613 KB

english, 2010

13

Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics

Catherine Stampfl

Journal:

Catalysis Today

Year:

2005

Language:

english

File:

PDF, 953 KB

english, 2005

14

Preface

Anton P.J. Stampfl, Dehong Yu, Catherine M. Stampfl

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 74 KB

english, 2007

15

Nitrogen adsorption and thin surface nitrides on Cu(1 1 1) from first-principles

Aloysius Soon, Lindee Wong, Michael Lee, Mira Todorova, Bernard Delley, Catherine Stampfl

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 1.50 MB

english, 2007

16

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

17

Atomistic description of oxide formation on metal surfaces: the example of ruthenium

Karsten Reuter, Catherine Stampfl, M. Verónica Ganduglia-Pirovano, Matthias Scheffler

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 2.75 MB

english, 2002

18

Magnetoresistivity model and ionization-energy approximation for ferromagnets

Andrew Das Arulsamy, Xiangyuan Cui, Catherine Stampfl, Kurunathan Ratnavelu

Journal:

physica status solidi (b)

Year:

2009

Language:

english

File:

PDF, 2.42 MB

english, 2009

19

Converged properties of clean metal surfaces by all-electron first-principles calculations

Juarez L.F. Da Silva, Catherine Stampfl, Matthias Scheffler

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 297 KB

english, 2006

20

Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase?

Aloysius Soon, Mira Todorova, Bernard Delley, Catherine Stampfl

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 787 KB

english, 2007

21

Theory of doping and defects in III–V nitrides

Van de Walle, Chris G, Stampfl, Catherine, Neugebauer, Jörg

Journal:

Journal of Crystal Growth

Year:

1998

Language:

english

File:

PDF, 139 KB

english, 1998

22

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

23

Playing with Dimensions: Rational Design for Heteroepitaxial p–n Junctions

Lee, Tae Il, Lee, Sang Hoon, Kim, Young-Dong, Jang, Woo Soon, Oh, Jin Young, Baik, Hong, Koo, Stampfl, Catherine, Soon, Aloysius, Myoung, Jae Min

Journal:

Year:

2012

Language:

english

File:

PDF, 6.14 MB

english, 2012

24

Catalysis and corrosion: the theoretical surface-science context

Catherine Stampfl, M. Veronica Ganduglia-Pirovano, Karsten Reuter, Matthias Scheffler

Journal:

Surface Science

Year:

2002

Language:

english

File:

PDF, 625 KB

english, 2002

25

Vacancies in GaN bulk and nanowires: effect of self-interaction corrections

Carter, Damien J, Fuchs, Martin, Stampfl, Catherine

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 1015 KB

english, 2012

26

Why is a Noble Metal Catalytically Active? The Role of the O-Ag Interaction in the Function of Silver as an Oxidation Catalyst

Li, Wei-Xue, Stampfl, Catherine, Scheffler, Matthias

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 559 KB

english, 2003

27

Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation

Fronzi, Marco, Soon, Aloysius, Delley, Bernard, Traversa, Enrico, Stampfl, Catherine

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 3.91 MB

english, 2009

28

The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology

Zhang, Ren-Qin, Lee, Tae-Hun, Yu, Byung-Deok, Stampfl, Catherine, Soon, Aloysius

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.67 MB

english, 2012

29

: All-electron density-functional calculations

Da Silva, Juarez L. F., Stampfl, Catherine

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 1.48 MB

english, 2008

30

First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111)

Shi, Hongqing, Stampfl, Catherine

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 830 KB

english, 2007

31

: First-principles investigation

Shi, Hongqing, Asahi, Ryoji, Stampfl, Catherine

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 502 KB

english, 2007

32

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

33

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

34

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

35

: A first-principles investigation

Soon, Aloysius, Todorova, Mira, Delley, Bernard, Stampfl, Catherine

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 781 KB

english, 2006

36

Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation

Soon, Aloysius, Todorova, Mira, Delley, Bernard, Stampfl, Catherine

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 887 KB

english, 2007

37

A first-principles study of ultrathin nanofilms of MgO-supported TiN

Zhang, Ren-Qin, Kim, Chang-Eun, Delley, Bernard, Stampfl, Catherine, Soon, Aloysius

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.80 MB

english, 2012

38

Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles

Carter, Damien J., Stampfl, Catherine

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 2.04 MB

english, 2009

39

Early transition metal dopants in cuprous oxide: To spin or not to spin

Soon, Aloysius, Wallman, Joel, Delley, Bernard, Stampfl, Catherine

Journal:

Current Applied Physics

Year:

2013

Language:

english

File:

PDF, 1.02 MB

english, 2013

40

Quantum confinement effects in gallium nitride nanostructures: ab initio investigations

Carter, Damien J, Puckeridge, Max, Delley, Bernard, Stampfl, Catherine

Journal:

Year:

2009

Language:

english

File:

PDF, 848 KB

english, 2009

41

interfaces in superhard nanocomposites: First-principles investigations

Hao, Shiqiang, Delley, Bernard, Stampfl, Catherine

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 1.23 MB

english, 2006

42

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

43

Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au 2 O 3 Reduction

Szlachetko, Jakub, Sá, Jacinto, Nachtegaal, Maarten, Hartfelder, Urs, Dousse, Jean-Claude, Hoszowska, Joanna, Abreu Fernandes, Daniel Luis, Shi, Hongqing, Stampfl, Catherine

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 4.55 MB

english, 2014

44

Ab initio lattice dynamics and thermal expansion of

Bohnen, Klaus-Peter, Heid, Rolf, Pintschovius, Lothar, Soon, Aloysius, Stampfl, Catherine

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 637 KB

english, 2009

45

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

46

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

47

Re-visiting the O/Cu(111) system – when metastable surface oxides could become an issue!

Richter, Norina A., Kim, Chang-Eun, Stampfl, Catherine, Soon, Aloysius

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.96 MB

english, 2014

48

Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics

Stampfl, Catherine

Journal:

Phase Transitions

Year:

2007

Language:

english

File:

PDF, 1.97 MB

english, 2007

49

Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation

Soon, Aloysius, Wong, Lindee, Delley, Bernard, Stampfl, Catherine

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

50

Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of

Soon, Aloysius, Cui, Xiang-Yuan, Delley, Bernard, Wei, Su-Huai, Stampfl, Catherine

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 1.49 MB

english, 2009