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List of works by Catherine Stampfl

A First-Principles Study of C3 N Nanostructures: Control and Engineering of the Electronic and Magnetic Properties of Nanosheets, Tubes and Ribbons

scientific article published on 20 December 2019

A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO.

scientific article

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

scientific article published on 16 January 2012

A one-step model of photoemission based on a multi-slice LEED formalism

Acceptor doping in the proton conductor SrZrO3.

scientific article

Acidity enhanced [Al]MCM-41 via ultrasonic irradiation for the Beckmann rearrangement of cyclohexanone oxime to ɛ-caprolactam

Adsorbate induced vacancy formation on silver surfaces

scientific article published on 01 May 2014

Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations

scientific article published on 13 February 2003

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

scientific article published in Physical Review Letters

Band alignment of nonpolar (101¯0) ZnO on (112) LaAlO3

Band offsets and polarization effects in wurtzite ZnO/Mg0.25Zn0.75O superlattices from first principles

scholarly article in Physical Review B, vol. 86 no. 20, November 2012

Band offsets in La 2 O 3 /InN heterostructures

Benzylation of Arenes with Benzyl Chloride over H-Beta Zeolite: Effects from Acidity and Shape-Selectivity

Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics.

scientific article published on 17 June 2015

Brønsted acid sites based on penta-coordinated aluminum species

scientific article (publication date: 15 December 2016)

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

scholarly article in RSC Advances, vol. 4 no. 24, 2014

Collective excitations in alkali metals on Al(111)

scholarly article in Physical Review B, vol. 64 no. 19, October 2001

Communication: Electrical rectification of C59N: The role of anchoring and doping sites.

scientific article

Comparison of hydrogen and deuterium adsorption on Pd(100).

scientific article published in January 2010

Confinement Impact for the Dynamics of Supported Metal Nanocatalyst

scientific article published on 08 June 2018

Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms

scientific article published on 09 January 2020

Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys

scientific article published in September 2005

Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation

scholarly article in Physical Review B, vol. 59 no. 8, February 1999

Density-functional prediction of a surface magnetic phase in SrTiO(3)/LaAlO(3) heterostructures induced by Al vacancies.

scientific article

Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

scholarly article in RSC Advances, vol. 7 no. 46, 2017

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

scientific article published on 14 January 2020

Doping of AlxGa1−xN

article published in 1998

Doping of AlxGa1−xN alloys

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

Effect of an Al-adlayer in the c-plane ZnO/AlN heterostructure

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

scientific article published on 20 August 2018

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies

scientific article published on 01 August 2019

Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties

scientific article published on 01 March 2020

Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases.

scientific article published on 18 July 2016

Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid–cumulene systems

scientific article published on 21 January 2016

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

scientific article published on 18 July 2012

Evaluation of van der Waals density functionals for layered materials

First principles study of 3d transition metal doped Cu 3 N

First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal–organic frameworks

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

scientific article published on 26 June 2020

First-principles investigation of quantum emission from hBN defects

scientific article published on 6 September 2017

First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)

scientific article published on 01 April 2019

Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na

scientific article published on 01 February 1995

Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles

scholarly article in Physical Review B, vol. 77 no. 11, March 2008

Graphene Based Dots and Antidots: A Comparative Study from First Principles

scientific article published on 01 February 2013

Half-metallicity and efficient spin injection in AlN/GaN:Cr (0001) heterostructure

scientific article published on 15 April 2005

High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone.

scientific article published on 7 August 2015

High mobility in α-phosphorene isostructures with low deformation potential

scientific article published on 10 January 2020

Hybrid functional calculations of point defects and hydrogen inSrZrO3

scholarly article in Physical Review B, vol. 89 no. 18, May 2014

Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study

scientific article

Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles

scholarly article in Physical Review B, vol. 87 no. 1, January 2013

Identification of Vicinal Silanols and Promotion of Their Formation on MCM-41 via Ultrasonic Assisted One-Step Room-Temperature Synthesis for Beckmann Rearrangement

Identification of stable and metastable adsorption sites of K adsorbed on Al(111)

scientific article published on 01 September 1992

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

Interaction of diamond (111)-(1 × 1) and (2 × 1) surfaces with OH: a first principles study

scientific article published on 15 November 2010

LEED structural analysis of Al(111)-K-( sqrt 3 x sqrt 3 )R30 degrees: Identification of stable and metastable adsorption sites

scientific article published on 01 February 1994

Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon

scientific article published on 02 June 2016

Machine learning the band gap properties of kesterite I2−II−IV−V4 quaternary compounds for photovoltaics applications

scholarly article by L. Weston & Catherine Stampfl published 21 August 2018 in Physical Review Materials

Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors

scientific article published on 07 July 2006

Magnetic properties of stoichiometric and defective Co9S8.

scientific article published on 8 January 2018

Magnetoresistivity model and ionization-energy approximation for ferromagnets

scientific article published in May 2009

Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics

scholarly article in Physical Review B, vol. 94 no. 18, November 2016

Metal-bipyridine complexes as electrocatalysts for the reduction of CO2: a density functional theory study

scientific article published on 01 October 2019

Microscopic origin ofn-type behavior in Si-doped AlN

scholarly article in Physical Review B, vol. 88 no. 8, August 2013

Mitigation of CO poisoning on functionalized Pt-TiN surfaces.

scientific article published in November 2013

Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface

Multiferroic crossover in perovskite oxides

scholarly article in Physical Review B, vol. 93 no. 16, April 2016

Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study

scholarly article in RSC Advances, vol. 5 no. 63, 2015

Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials

article by Catherine Stampfl et al published 15 March 2000 in Physical Review B

Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex.

scientific article published in May 2017

Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001)

scientific article

Photochemical Etching of Carbonyl Groups from a Carbon Matrix: The (001) Diamond Surface

scientific article published on 01 January 2019

Photon-excited collective modes in a surface alloy

scholarly article in Physical Review B, vol. 61 no. 19, May 2000

Playing with dimensions: rational design for heteroepitaxial p-n junctions

scientific article published on 15 December 2011

Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)

scientific article published on 01 March 2019

Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles

Quantum confinement effects in gallium nitride nanostructures: ab initio investigations

scientific article published on 25 September 2009

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

scientific article published in December 2014

Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au2O3 Reduction

scientific article published on 10 December 2013

Relativity and the nobility of gold

Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN

scientific article published on 15 December 2005

Role of subsurface oxygen in oxide formation at transition metal surfaces

scientific article published on 12 August 2002

Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles

scientific article published in March 2015

Stability and band offsets between Si and LaAlO3

Stability and band offsets between c-plane ZnO semiconductor and LaAlO3 gate dielectric

Stability and band offsets of nonpolar (112¯0) ZnO on (001) LaAlO3

Stacking-dependent energetics and electronic structure of ultrathin polymorphicV2VI3topological insulator nanofilms

scholarly article in Physical Review B, vol. 90 no. 7, August 2014

Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3 , /C3N and /C3N4 van der Waals heterostructures

scientific article published on 09 April 2020

Strain-Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors

Structural and electronic properties ofSrZrO3and Sr(Ti,Zr)O3alloys

scholarly article in Physical Review B, vol. 92 no. 8, August 2015

Structure and Stability of a High-Coverage (1 x 1) Oxygen Phase on Ru(0001)

scientific article published on 01 October 1996

Superconductivity in intercalated buckled two-dimensional materials: KGe2

scientific article published on 01 September 2018

Superhard nitride-based nanocomposites: role of interfaces and effect of impurities

scientific article published on 24 August 2006

TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes.

scientific article published on 7 November 2017

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

scientific article published on 09 July 2012

The role of vacancies in electric field mediated graphene oxide reduction

Theoretical investigation of native defects, impurities, and complexes in aluminum nitride

scholarly article by Catherine Stampfl & C. G. Van de Walle published 15 April 2002 in Physical Review B

Theoretical study of O adlayers on Ru(0001)

scientific article published on 01 July 1996

Theory of doping and defects in III–V nitrides

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

scientific article published on 11 March 2015

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

scientific article published on 22 October 2020

Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling

scientific article published on 16 May 2017

Unraveling the origins of conduction band valley degeneracies in Mg2Si(1-x)Sn(x) thermoelectrics

scientific article published on 9 December 2015

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

scientific article published on 28 May 2012

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

scientific article published on 15 August 2009

Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst

scientific article published on 25 June 2003

Xe adsorption on metal surfaces: First-principles investigations

article by Juarez L. F. Da Silva et al published 16 August 2005 in Physical Review B

van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6

scientific article published on 5 September 2018