C. Stampfl

发表

Hybrid functional calculations of point defects and hydrogen inSrZrO3

L. Weston, A. Janotti, X. Cui, 2014 .

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

L. Weston, C. Stampfl, L. Weston, 2017, Physical Review Materials.

Stability and band offsets between Si and LaAlO3

C. Stampfl, Long Pu, Jianli Wang, 2017 .

Quantum confinement effects in gallium nitride nanostructures: ab initio investigations

D. J. Carter, B. Delley, C. Stampfl, 2009, Nanotechnology.

Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations

B. Delley, X. Cui, C. Stampfl, 2011 .

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

C. Stampfl, 2007 .

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

D. J. Carter, C. Stampfl, S. Ringer, 2015, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, A. Soon, Chang-Eun Kim, 2014, Physical chemistry chemical physics : PCCP.

Surface Chemistry and Catalysis from Ab Initio–Based Multiscale Approaches

C. Stampfl, S. Piccinin, 2011 .

Properties of the gold oxides Au 2 O 3 and Au 2 O : First-principles investigation

C. Stampfl, R. Asahi, Hongqin Shi, 2007 .

Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111)

B. Delley, C. Stampfl, A. Soon, 2008 .

Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory

M. Scheffler, C. Stampfl, 1998, cond-mat/9808255.

Density functional study of oxygen on Cu(100) and Cu(110) surfaces

B. Delley, C. Stampfl, X. Duan, 2010 .

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

M. Scheffler, C. Stampfl, S. Piccinin, 2008, 0811.0864.

Oxygen adsorption and stability of surface oxides on Cu(111) : A first-principles investigation

B. Delley, C. Stampfl, A. Soon, 2006 .

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

M. Scheffler, C. Stampfl, J. L. D. Da Silva, 2002, Physical review letters.

Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles

B. Delley, X. Cui, C. Stampfl, 2010 .

Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field

D. J. Carter, B. Delley, Suhuai Wei, 2010, Physical Review B.

Brønsted acid sites based on penta-coordinated aluminum species

C. Stampfl, A. Baiker, Jun Huang, 2016, Nature Communications.

Defect complexes and cluster doping of InN: First-principles investigations

C. Stampfl, X. Duan, 2009 .

Band offsets in La2O3/InN heterostructures

C. Stampfl, Hao Liu, Jianli Wang, 2017 .

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

L. Weston, X. Cui, C. Stampfl, 2017, The journal of physical chemistry letters.

Doping of Aigan Alloys

C. Stampfl, C. Walle, J. Neugebauer, 1998 .

Mitigation of CO poisoning on functionalized Pt-TiN surfaces.

C. Stampfl, A. Soon, R. Q. Zhang, 2013, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, A. Soon, Taehun Lee, 2012, Physical chemistry chemical physics : PCCP.

Defects and defect reactions in semiconductor nitrides

C. Stampfl, C. Walle, J. Neugebauer, 1999 .

Structural analysis of the two c(2 × 2) phases of Na adsorbed on Al(100)

M. Scheffler, C. Stampfl, A. Bradshaw, 1995 .

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

M. Scheffler, C. Stampfl, D. Adams, 1994 .

Effects of the Substrate Structure on the CVD Growth of Two-Dimensional Hexagonal Boron Nitride

Minhaz Uddin Sohag, Md Tawabur Rahman, C. Stampfl, 2022, The Journal of Physical Chemistry C.

First-Principles Theory of Surface Thermodynamics and Kinetics

M. Scheffler, C. Stampfl, H. Kreuzer, 1999, cond-mat/9908213.

Zero Bias Electron Transport Properties of Molecular Junctions Formed from Smallest Fullerenes C20 and C24

C. Stampfl, R. Kaur, Rupan Preet Kaur, 2019, International Journal of Materials Science and Engineering.

Tribo-Piezoelectricity in Group III Nitride Bilayers: A Density Functional Theory Investigation.

C. Stampfl, Md. Sherajul Islam, Jeongwon Park, 2022, ACS applied materials & interfaces.

Atomic and Molecular Hydrogen Impurities in Hybrid Perovskite Solar Cells

C. Stampfl, S. Ringer, R. Zheng, 2022, The Journal of Physical Chemistry C.

Ab Initio Investigation of Covalently Immobilized Cobalt-Centered Metal–Organic Catalysts for CO2 Reduction: The Effect of the Substrate on the Reaction Energetics

T. Roman, C. Stampfl, Aleksei N. Marianov, 2022, The Journal of Physical Chemistry C.

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

B. Delley, C. Stampfl, Matthew Lyle, 2015 .

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

M. Scheffler, C. Stampfl, S. Piccinin, 2007, 0712.3652.

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

B. Delley, C. Stampfl, A. Soon, 2013 .

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

C. Stampfl, J. Szlachetko, Hongqin Shi, 2014, The journal of physical chemistry letters.

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

M. V. Ganduglia-Pirovano, M. Scheffler, C. Stampfl, 2002 .

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

Mira Todorova, Bernard Delley, Catherine Stampfl, 2007 .

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

B. Delley, C. Stampfl, A. Soon, 2012, Nanoscale.

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

C. Stampfl, B. Dlugogorski, M. Altarawneh, 2010 .

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

C. Stampfl, B. Dlugogorski, M. Altarawneh, 2009, The Journal of chemical physics.

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

B. Delley, C. Stampfl, A. Soon, 2007 .

Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles

C. Stampfl, X. Duan, 2009 .

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

C. Stampfl, C. Walle, P. Krüger, 2000 .

Confinement Impact for the Dynamics of Supported Metal Nanocatalyst.

C. Stampfl, Xiaozhou Liao, Xinghua Shi, 2018, Small.

Phonon Localization in Boron Nitride Nanotubes: Mixing Effect of 10B Isotopes and Vacancies

C. Stampfl, Md. Sherajul Islam, A. Hashimoto, 2021 .

First-principles investigation of quantum emission from hBN defects.

C. Stampfl, M. Ford, M. Toth, 2017, Nanoscale.

Modeling and Experimental Study of the Electron Transfer Kinetics for Non-ideal Electrodes Using Variable-Frequency Square Wave Voltammetry.

T. Roman, C. Stampfl, Aleksei N. Marianov, 2021, Analytical chemistry.

AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions

M. Scheffler, C. Stampfl, K. Reuter, 2004, cond-mat/0404510.

Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation

C. Stampfl, D. Mckenzie, M. Bilek, 2009 .

Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation

M. Scheffler, C. Stampfl, Wei‐Xue Li, 2003, cond-mat/0302122.

Catalytic arene alkylation over H-Beta zeolite: Influence of zeolite shape selectivity and reactant nucleophilicity

C. Stampfl, Jun Huang, M. Hunger, 2019, Journal of Catalysis.

Theory of doping and defects in III–V nitrides

C. Stampfl, C. Walle, J. Neugebauer, 1998, cond-mat/9810385.

Trapped-Hydrogen-Induced Energy Loss in Tin-Based Hybrid Perovskite Solar Cells

C. Stampfl, S. Ringer, R. Zheng, 2022, Physical Review Applied.

Composition-structure-function correlation of Ca/Zn/AlOx catalysts for the ketonization of acetic acid

Jianfeng Chen, C. Stampfl, Jun Huang, 2020 .

Vacancy-Induced Thermal Transport and Tensile Mechanical Behavior of Monolayer Honeycomb BeO

C. Stampfl, Md. Sherajul Islam, Jeongwon Park, 2022, ACS omega.

Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN

C. Stampfl, A. Freeman, 2012 .

Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation

M. Scheffler, C. Stampfl, M. Fuchs, 2002 .

Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation

C. Stampfl, K. Hirao, K. Yoshizawa, 2020, Advanced Theory and Simulations.

Theory of adsorption on metal substrates

M. Scheffler, C. Stampfl, 2000, cond-mat/0011217.

Electron Transport Study of Hydrogen Peroxide Sensing with 2D Phosphorene and Molybdenum Disulfide

C. Stampfl, El-Abed Haidar, L. Watts, 2022, The Journal of Physical Chemistry C.

Alloy catalyst in a reactive environment: the example of ag-cu particles for ethylene epoxidation.

M. Scheffler, R. Schlögl, C. Stampfl, 2010, Physical review letters.

Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface

B. Delley, C. Stampfl, Matthew Lyle, 2010 .

First principles study of 3d transition metal doped Cu3N

B. Delley, C. Stampfl, S. Ringer, 2012 .

Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors

C. Stampfl, Md. Sherajul Islam, Jeongwon Park, 2022, Scientific Reports.

Metastable precursors during the oxidation of the Ru(0001) surface

M. V. Ganduglia-Pirovano, M. Scheffler, C. Stampfl, 2001, cond-mat/0109491.

Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study

B. Xiao, C. Stampfl, Jun Huang, 2021 .

Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties.

C. Stampfl, M. Ghergherehchi, Y. Ang, 2022, ACS applied materials & interfaces.

Quantum conductance of MoS$$_2$$ armchair strained nanoribbons: a theoretical study

C. Stampfl, I. Sarsari, F. Tabatabaei, 2022, Applied Physics A.

Strongly enhanced acidity and activity of amorphous silica–alumina by formation of pentacoordinated AlV species

C. Stampfl, A. Baiker, Jun Huang, 2019, Journal of Catalysis.

Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O_2 -> CO_2

M. Scheffler, C. Stampfl, 1997, cond-mat/9702040.

Resolving Deactivation Pathways of Co Porphyrin-Based Electrocatalysts for CO2 Reduction in Aqueous Medium

T. Roman, C. Stampfl, Aleksei N. Marianov, 2021 .

Localization of the Optical Phonon Modes in Boron Nitride Nanotubes: Mixing Effect of 10B Isotopes and Vacancies

C. Stampfl, Md. Sherajul Islam, A. Hashimoto, 2022, ACS omega.

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

C. Stampfl, K. Kambe, 1994 .

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

B. Delley, C. Stampfl, A. Soon, 2008 .

Interstitial Hydrogen Anions: A Cause of p-Type Conductivity in CsSnI3

C. Stampfl, S. Ringer, R. Zheng, 2022, The Journal of Physical Chemistry C.

Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation

C. Stampfl, Md. Sherajul Islam, Jeongwon Park, 2022, Scientific Reports.

Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface

B. Delley, C. Stampfl, O. Warschkow, 2010 .

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

B. Xiao, C. Stampfl, Jun Huang, 2019, Physical chemistry chemical physics : PCCP.

Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001)

M. Scheffler, C. Stampfl, 2002 .

Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces

M. Scheffler, C. Stampfl, 1999, cond-mat/9905341.

Study of CO oxidation over Ru(0001) at high gas pressures

M. Scheffler, C. Stampfl, 1996, cond-mat/9611217.

Mechanism of efficient carbon monoxide oxidation at Ru(0001)

M. Scheffler, C. Stampfl, 1996, cond-mat/9611220.

Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN superlattice materials

C. Stampfl, A. Freeman, 2002 .

The encapsulation of atomically-thin MgB2-based superconductors in two-dimensional material bilayers

C. Stampfl, Sherif Abdulkader Tawfik, El-Abed Haidar, 2022, Superconductor Science and Technology.

Mechanical properties of zirconia, doped and undoped yttria-stabilized cubic zirconia from first-principles

C. Stampfl, A. Stampfl, Xiangyuan Cui, 2018, Journal of Physics and Chemistry of Solids.

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

Joseph G. Shapter, David A. Winkler, Michael J. Ford, 2018, Advanced Theory and Simulations.

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

O. Isayev, C. Stampfl, D. Winkler, 2018 .

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

R. Schlögl, C. Stampfl, A. Knop‐Gericke, 2015, Physical chemistry chemical physics : PCCP.

Catalysis and corrosion: the theoretical surface-science context

M. V. Ganduglia-Pirovano, M. Scheffler, C. Stampfl, 2002 .

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

C. Stampfl, A. Soon, Y. Lee, 2019, Nanoscale.

Low-energy electron-diffraction analysis of the (√7 × √7)R19.1°-S adsorbate structure on the Pd(111) surface

C. Stampfl, W. Berndt, M. Grillo, 1994 .

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

D. J. Carter, C. Stampfl, M. Fuchs, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

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

C. Stampfl, J. Reimers, M. Ford, 2018, The Journal of Physical Chemistry C.

Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations

C. Stampfl, A. Freeman, R. Asahi, 2001 .

Confined Ru Nanocatalysts on Surface to Enhance Ammonia Synthesis: An In situ ETEM Study

C. Stampfl, Xiaozhou Liao, B. Haynes, 2020 .

A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet

C. Stampfl, M. Ghergherehchi, S. Farjami Shayesteh, 2020, Carbon.

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

C. Stampfl, Jun Huang, A. Yu, 2018 .

Neutral and charged embedded clusters of Mn in doped GaN from first principles

B. Delley, X. Cui, C. Stampfl, 2007 .

NMR Spectroscopic Characterization of Flame‐Made Amorphous Silica‐Alumina for Cyclohexanol and Glyceraldehyde Conversion

C. Stampfl, A. Baiker, Jun Huang, 2020 .

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

B. Delley, E. Traversa, C. Stampfl, 2009 .

Superconductivity in intercalated buckled two-dimensional materials: KGe2.

C. Stampfl, M. Ford, S. Tawfik, 2018, Physical chemistry chemical physics : PCCP.

Cooperation of Ni and CaO at Interface for CO2 Reforming of CH4: A Combined Theoretical and Experimental Study

C. Stampfl, Xiaozhou Liao, Jun Huang, 2019, ACS Catalysis.

Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics

L. Weston, C. Stampfl, S. Ringer, 2016 .

Multiferroic crossover in perovskite oxides

L. Weston, X. Cui, C. Stampfl, 2015, 1505.03249.

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

B. Delley, X. Cui, C. Stampfl, 2005, Physical review letters.

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

C. Stampfl, Jun Huang, X. Hou, 2019, Catalysis Science & Technology.

Metallic to insulating nature of TaN x : Role of Ta and N vacancies

C. Stampfl, A. Freeman, 2003 .

Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations

C. Stampfl, A. Freeman, R. Asahi, 2002 .

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

Catherine Stampfl, C. Stampfl, C. Walle, 1999 .

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

B. Delley, C. Stampfl, Shiqiang Hao, 2006, Physical review letters.

Doping of AlxGa1−xN alloys

Jörg Neugebauer, Chris G. Van de Walle, Catherine Stampfl, 1999 .

The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects

C. Stampfl, F. Peeters, A. Bafekry, 2020, physica status solidi (b).

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

R. Schlögl, C. Stampfl, A. Knop‐Gericke, 2015 .

Adsorbate induced vacancy formation on silver surfaces.

R. Schlögl, C. Stampfl, A. Knop‐Gericke, 2014, Physical chemistry chemical physics : PCCP.

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

M. Scheffler, C. Stampfl, Wei‐Xue Li, 2003, Physical review letters.

Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics

M. Scheffler, C. Stampfl, Wei‐Xue Li, 2003, cond-mat/0305312.

Theoretical identification of a (2 × 2) composite double layer ordered surface alloy of Na on Al(111)

M. Scheffler, C. Stampfl, 1994 .

The structure of Al(111)-K-(√3×√3)R30° determined by LEED : stable and metastable adsorption sites

M. Scheffler, C. Stampfl, D. Adams, 1993 .

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

C. Stampfl, 2005 .

Theory of alkali metal adsorption on close-packed metal surfaces

M. Scheffler, C. Stampfl, 1995, mtrl-th/9501003.

Alkali-metal adsorption on Al(111) and Al(100)

M. Scheffler, C. Stampfl, J. Neugebauer, 1994 .

ENERGETICS AND ELECTRONIC STRUCTURE OF STACKING FAULTS IN ALN, GAN, AND INN

Chris G. Van de Walle, Catherine Stampfl, C. Stampfl, 1998 .

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

C. Stampfl, Jianli Wang, Shuyin Wu, 2018 .

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

C. Stampfl, Yong Wang, Jean-Sabin McEwen, 2018, Topics in Catalysis.

Theoretical analysis of the electronic structure of the stable and metastable c(2x2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra

M. Scheffler, C. Stampfl, K. Kambe, 1998, cond-mat/9808012.

Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001)

M. Scheffler, C. Stampfl, J. Neugebauer, 1994 .

A new LEED investigation of the Cu(110)-(2 x 3)N structure

C. Stampfl, A. Bradshaw, S. Moré, 1997 .

Xe adsorption on metal surfaces: First-principles investigations

M. Scheffler, C. Stampfl, J. D. Silva, 2005 .

Angle-resolved photoemission theory for valence electrons. I. A calculation scheme by the multi-slice method

J. Riley, C. Stampfl, K. Kambe, 1993 .

Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles

B. Delley, C. Stampfl, A. Soon, 2007 .

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

M. Scheffler, C. Stampfl, J. D. Silva, 2006 .

Collective excitations in alkali metals on Al(111)

C. Stampfl, K. Horn, Y. Cai, 2001 .

Acceptor doping in the proton conductor SrZrO3.

L. Weston, A. Janotti, X. Cui, 2017, Physical chemistry chemical physics : PCCP.

Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties via an electric field and mechanical strain.

C. Stampfl, M. Ghergherehchi, S. Feghhi, 2021, Physical chemistry chemical physics : PCCP.

A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties

C. Stampfl, M. Ghergherehchi, M. Yagmurcukardes, 2021 .

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

C. Stampfl, M. Ghergherehchi, C. Nguyen, 2020, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, F. Peeters, A. Bafekry, 2020, Scientific Reports.

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

C. Stampfl, M. Ghergherehchi, B. Akgenc, 2020, Physical chemistry chemical physics : PCCP.

A first-principles study of C3N nanostructures: Control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons.

C. Stampfl, S. Shayesteh, A. Bafekry, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

C. Stampfl, F. Peeters, S. Shayesteh, 2019, Advanced Electronic Materials.

Doping of AlxGa1−xN

Chris G. Van de Walle, Catherine Stampfl, C. Stampfl, 1998 .

Oxidic structures on copper-gold alloy nanofacets

C. Stampfl, A. Soon, Taehun Lee, 2022, Applied Surface Science.

Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer: A first-principles calculation

C. Stampfl, M. Ghergherehchi, M. Naseri, 2021 .

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

X. Cui, C. Stampfl, S. Ringer, 2016, Physical chemistry chemical physics : PCCP.

Unravelling the effects of layered supports on Ru nanoparticles for enhancing N2 reduction in photocatalytic ammonia synthesis

C. Stampfl, Jinhua Ye, Xiaozhou Liao, 2019, Applied Catalysis B: Environmental.

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

Michael R. Mananghaya, C. Stampfl, G. N. Santos, 2017, Scientific Reports.

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

X. Cui, C. Stampfl, P. Kratzer, 2017, 1703.06504.

Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111)(√3 x √3)R30o: All-electron density-functional calculations

C. Stampfl, J. D. Silva, 2008 .

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

C. Stampfl, T. Derry, N. W. Makau, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

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

B. Delley, C. Stampfl, S. Ringer, 2013 .

First-principles investigation of Mn δ-layer doped GaN/AlN/GaN (0001) tunneling junctions

B. Delley, X. Cui, C. Stampfl, 2009 .

Structural stability and band alignment in the c-plane ZnO/GaN heterostructure

C. Stampfl, Jianli Wang, Dongmei Bai, 2019, Semiconductor Science and Technology.

Surface core-level shifts of clean and oxygen-covered Ru(0001)

M. V. Ganduglia-Pirovano, M. Scheffler, C. Stampfl, 2001, cond-mat/0102350.

Shape and surface structure of gold nanoparticles under oxidizing conditions

C. Stampfl, Hongqin Shi, 2008 .

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

C. Stampfl, Hongqin Shi, 2007 .

Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory

M. Scheffler, C. Stampfl, 1998, cond-mat/9808255.

Role of subsurface oxygen in oxide formation at transition metal surfaces.

M. V. Ganduglia-Pirovano, M. Scheffler, C. Stampfl, 2002, Physical review letters.

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

B. Delley, E. Traversa, C. Stampfl, 2009, Physical chemistry chemical physics : PCCP.

Ab initio lattice dynamics and thermal expansion of Cu 2 O

C. Stampfl, L. Pintschovius, K. Bohnen, 2009 .

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

C. Stampfl, Hongqin Shi, A. Soon, 2008 .

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

C. Stampfl, M. Dong, Lei Liu, 2018 .

Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study

X. Cui, C. Stampfl, R. Mole, 2014 .

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

C. Stampfl, D. Bahr, A. Soon, 2017, Inorganic chemistry.

Strain engineering of hyperbolic plasmons in monolayer carbon phosphide: a first-principles study.

C. Stampfl, M. Pourfath, M. Neek-Amal, 2023, Nanoscale.

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

C. Stampfl, M. Naseri, C. Nguyen, 2020, Physical chemistry chemical physics : PCCP.

Strain‐Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors

C. Stampfl, S. Ringer, R. Zheng, 2019, Advanced Electronic Materials.

Benzylation of arenes with benzyl chloride over H-Beta zeolite: effects from acidity and shape-selectivity

C. Stampfl, Jun Huang, Zheng Zhou, 2017 .

Bio‐oil upgrading via ketonization of carboxylic acids on Na promoted Ca/AlO x catalysts

C. Stampfl, B. Arstad, Yijiao Jiang, 2022, Carbon Neutralization.

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

C. Stampfl, C. Walle, 2002 .

Two-Dimensional Bas/Gec Van Der Waals Heterostructures: A Widely Tunable Photocatalyst for Water Splitting and Hydrogen Production

C. Stampfl, Jeongwon Park, Md. Rasidul Islam, 2023, SSRN Electronic Journal.

Doping of AlGaN alloys

Matthew D. McCluskey, Jörg Neugebauer, N. M. Johnson, 1999 .

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

C. Stampfl, M. Ghergherehchi, A. Bafekry, 2020, Nanotechnology.

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

Matthias Scheffler, Catherine Stampfl, M. Scheffler, 2002 .

Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure

C. Stampfl, Jeongwon Park, A. Islam, 2022, Scientific reports.

Thermal transport in monolayer zinc-sulfide: effects of length, temperature and vacancy defects

C. Stampfl, Jeongwon Park, A. Islam, 2021, Nanotechnology.

Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures

C. Stampfl, Jeongwon Park, M. S. Islam, 2020, Scientific Reports.

Calculation of the complex bulk and surface-state band structure using the multislice matrix method

J. Riley, C. Stampfl, K. Kambe, 1992 .

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

C. Stampfl, E. Haque, M. A. Hossain, 2018, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, S. Ringer, S. Tawfik, 2016, Physical chemistry chemical physics : PCCP.

Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles

C. Stampfl, X. Duan, 2008 .

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

X. Cui, C. Stampfl, S. Ringer, 2015, Journal of chemical theory and computation.

Strong tribo-piezoelectric effect in bilayer indium nitride (InN)

Md. Rayid Hasan Mojumder, C. Stampfl, Jeongwon Park, 2021, Scientific Reports.

Negative Poisson's ratio in 2D life-boat structured crystals

C. Stampfl, S. Ringer, R. Zheng, 2018, Nanoscale advances.

The role of vacancies in electric field mediated graphene oxide reduction

C. Stampfl, S. Ringer, Xiangyuan Cui, 2018, Applied Physics Letters.

Current Prospects and Challenges in Negative-Capacitance Field-Effect Transistors

C. Stampfl, Changjian Zhou, Cary Y. Yang, 2023, IEEE Journal of the Electron Devices Society.

Numerical Analysis of Gate-All-Around HfO2/TiO2/HfO2 High-K Dielectric Based WSe2 NCFET With Reduced Sub-Threshold Swing and High On/Off Ratio

Catherine Stampfl, Kamal Hosen, Md. Sherajul Islam, 2021, IEEE Access.

Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

C. Stampfl, Jean-Sabin McEwen, Greg Collinge, 2020 .

Nature of Xenon adsorption on graphite: On-top versus hollow site preference

C. Stampfl, J. D. Silva, 2007 .

Role of knock-on in electron beam induced etching of diamond

J. W. Bishop, C. Stampfl, M. Ford, 2020 .

Boron-Doped g-C6N6 Layer as a Metal-Free Photoelectrocatalyst for N2 Reduction Reaction

C. Stampfl, X. Duan, Zhao-Qin Chu, 2019, The Journal of Physical Chemistry C.

Band-gap control of graphenelike borocarbonitride g−BC6N bilayers by electrical gating

C. Stampfl, A. Bafekry, 2020 .

First Principles Investigation of Cobalt-Phthalocyanine Active Site Tuning via Atomic Linker Immobilization for CO2 Electroreduction

T. Roman, C. Stampfl, Aleksei N. Marianov, 2023, Journal of Catalysis.

Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires

C. Stampfl, Jeongwon Park, A. G. Bhuiyan, 2023, Scientific Reports.

Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity

B. Delley, C. Stampfl, S. Ringer, 2011 .

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

M. J. Gladys, C. Stampfl, A. Soon, 2010, The Journal of chemical physics.

Prediction of the fundamental properties of novel Be-B-Ta-based ternary compounds from first-principles calculations

C. Stampfl, E. Haque, M. A. Hossain, 2019, Physical Review Materials.

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

D. J. Carter, C. Stampfl, 2009 .

Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors.

B. Delley, X. Cui, C. Stampfl, 2006, Physical review letters.

High mobility in α-phosphorene isostructures with low deformation potential.

C. Stampfl, S. Ringer, R. Zheng, 2020, Physical chemistry chemical physics : PCCP.

Oxygen Vacancies in the Single Layer of Ti2CO2 MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities

C. Stampfl, M. Ghergherehchi, C. Nguyen, 2020, physica status solidi (b).

Magnetoresistivity model and ionization‐energy approximation for ferromagnets

X. Cui, C. Stampfl, K. Ratnavelu, 2007, cond-mat/0701514.

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

C. Stampfl, K. Hirao, K. Yoshizawa, 2019, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, Jianli Wang, Shuyin Wu, 2018 .

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

X. Cui, C. Stampfl, S. Ringer, 2017, The journal of physical chemistry. A.

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

Michael R. Mananghaya, C. Stampfl, G. N. Santos, 2017, Scientific Reports.

Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors

B. Delley, X. Cui, C. Stampfl, 2007 .

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

C. Stampfl, M. Ghergherehchi, C. Nguyen, 2020, Physical chemistry chemical physics : PCCP.

Role of oxygen in TiN(111)/Si{sub x}N{sub y}/TiN(111) interfaces: Implications for superhard nanocrystalline nc-TiN/a-Si{sub 3}N{sub 4} nanocomposites

B. Delley, C. Stampfl, Shiqiang Hao, 2006 .

Structure and properties of TiN (111 ) /SixNy /TiN (111) interfaces in superhard nanocomposites: First-principles investigations

B. Delley, C. Stampfl, Shiqiang Hao, 2006 .

Sub-surface Oxygen and Surface Oxide Formation at Ag ( 111 ) : A Density-functional Theory Investigation

M. Scheffler, C. Stampfl, Wei‐Xue Li, 2008 .

Hardness analysis of cubic metal mononitrides from first principles

Ben D. Fulcher, Bernard Delley, Catherine Stampfl, 2012 .

Morphogenesis of mesoscopic surface patterns formed in polarized two-photon etching of diamond

C. Stampfl, C. Lustri, J. Downes, 2021 .

Stability and band offsets between GaAs semiconductor and CeO2 gate dielectric

C. Stampfl, Hao Liu, Jianli Wang, 2019, AIP Advances.

First-principles investigation of intrinsic point defects in perovskite CsSnBr3

X. Cui, C. Stampfl, S. Ringer, 2021 .

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

Julian D. Gale, Damien J. Carter, D. J. Carter, 2008 .

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

L. Weston, X. Cui, C. Stampfl, 2014, Physical review letters.

Calculating Entropies of Large Molecules in Aqueous Phase.

T. Roman, C. Stampfl, Aleksei N. Marianov, 2021, Journal of chemical theory and computation.

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

B. Delley, C. Stampfl, A. Soon, 2008 .

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

C. Stampfl, S. Ringer, S. Tawfik, 2015 .

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

X. Cui, C. Stampfl, S. Ringer, 2016, Nanoscale.

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Md. Rayid Hasan Mojumder, C. Stampfl, A. Mitul, 2021, Scientific Reports.

Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles

X. Cui, C. Stampfl, S. Ringer, 2021, npj Computational Materials.

Transition metal-doped α-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study

C. Stampfl, Jun Huang, X. Hou, 2020 .

Magnetic properties of stoichiometric and defective Co9S8.

C. Stampfl, M. Ford, S. Tawfik, 2018, Physical chemistry chemical physics : PCCP.

Non-dissociative adsorption of glycerol on the (111) surface of Ni and Pt-based metallic systems: Hints on reforming activity from d-band center

C. Stampfl, A. Soon, A. Montoya, 2019, Molecular Catalysis.

Mechanistic studies of oxygen reduction and evolution reactions on Ni3S2 surfaces

C. Stampfl, X. Hou, Zhongkai Wang, 2021, Applied Catalysis A: General.

Challenges in predictive calculations of processes at surfaces:. surface thermodynamics and catalytic reactions

M. Scheffler, C. Stampfl, H. Kreuzer, 1999 .

Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study

C. Stampfl, M. Ghergherehchi, S. Feghhi, 2021, ACS omega.

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

C. Stampfl, A. Soon, Chang-Eun Kim, 2015, Physical chemistry chemical physics : PCCP.

Minimizing and Controlling Hydrogen for Highly Efficient Formamidinium Lead Triiodide Solar Cells.

C. Stampfl, S. Ringer, R. Zheng, 2022, Journal of the American Chemical Society.

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

J. Gustafson, E. Lundgren, M. Scheffler, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

B. Delley, E. Traversa, C. Stampfl, 2013, 1309.5177.

Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO

Su-Huai Wei, Bernard Delley, Catherine Stampfl, 2009 .

Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10–40 mol% Y2O3

X. Cui, C. Stampfl, S. Ringer, 2014 .

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

B. Delley, X. Cui, C. Stampfl, 2012 .

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

C. Stampfl, J. Myoung, S. H. Lee, 2012, Nano letters.

Hydrogen‐Induced Nonradiative Recombination in All‐Inorganic CsPbI3 Perovskite Solar Cells

C. Stampfl, S. Ringer, R. Zheng, 2022, Solar RRL.

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

X. Cui, C. Stampfl, S. Ringer, 2016, The Journal of chemical physics.

Quantification of graphene based core/shell quantum dots from first principles

C. Stampfl, S. Ringer, Zongwen Liu, 2011 .

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

Bonn, Wolf, Scheffler, 1999, Science.

Stable and metastable structures of the multiphase tantalum nitride system

C. Stampfl, A. Freeman, 2005 .

Mechanism and control of the metal-to-insulator transition in rocksalt tantalum nitride

Nathan Newman, V. Narayanan, John M. Rowell, 2002 .

Twist-Dependent Electron Charge Transfer and Transport in Phosphorene–Graphene Heterobilayers

C. Stampfl, S. Tawfik, El-Abed Haidar, 2021, The Journal of Physical Chemistry C.

Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate

Chennupati Jagadish, Li Li, Rongkun Zheng, 2012 .

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

M. Scheffler, C. Stampfl, N. L. Nguyen, 2010 .

Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges

C. Stampfl, M. Ghergherehchi, N. Hieu, 2021, Journal of Physics D: Applied Physics.

First-principles investigation of quantum emission from hBN defects.

C. Stampfl, M. Ford, M. Toth, 2017, Nanoscale.

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

R. Schlögl, C. Stampfl, A. Knop‐Gericke, 2015, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, 2007 .

Erratum: Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation (Physical Review B - Condensed Matter and Materials Physics (2007) 75, (125420))

B. Delley, C. Stampfl, M. Todorova, 2007 .

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

C. Stampfl, Y. Lee, Taehun Lee, 2019, Nanoscale.

A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia

X. Cui, C. Stampfl, P. Evans, 2014 .

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

C. Stampfl, E. Haque, M. Hossain, 2018, Physical chemistry chemical physics : PCCP.

Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures

B. Delley, C. Stampfl, Matthew Lyle, 2011 .

Phase diagram of O/Ru(0 0 0 1) from first principles

C. Stampfl, Jean-Sabin McEwen, S. H. Payne, 2002 .

Theoretical Study of Native Point Defects in Aln and InN

C. Stampfl, C. Walle, 1997 .

Structural and electronic properties of SrZrO 3 and Sr(Ti,Zr)O 3 alloys

L. Weston, A. Janotti, X. Cui, 2015 .

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

B. Delley, E. Traversa, C. Stampfl, 2009, Physical chemistry chemical physics : PCCP.

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

C. Stampfl, Hongqin Shi, 2007 .

Relativity and the nobility of gold

C. Stampfl, S. Piccinin, T. Jones, 2013 .