Catherine Stampfl
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Theoretical condensed matter physicist
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Physics
Catherine Stampfl's Degrees
- PhD Physics Stanford University
- Masters Physics University of California, Berkeley
- Bachelors Physics University of California, Berkeley
Why Is Catherine Stampfl Influential?
(Suggest an Edit or Addition)According to Wikipedia, Catherine Stampfl is a Professor of Physics at the University of Sydney and was elected as a Fellow of the Australian Academy of Science in 2019. Career Stampfl received a PhD in physics from La Trobe University in 1990. She then moved to the United States where she worked at the Xerox Palo Alto Research Center and the Fritz Haber Institute of the Max Planck Society in Germany. Before her return to Australia in 2003 she worked at Northwestern University. she then settled down in Sydney and had two children named Eva and Elke.
Catherine Stampfl's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation (1999) (545)
- Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations (2001) (422)
- ENERGETICS AND ELECTRONIC STRUCTURE OF STACKING FAULTS IN ALN, GAN, AND INN (1998) (274)
- Oxygen adsorption on Ag(111): A density-functional theory investigation (2002) (235)
- Converged properties of clean metal surfaces by all-electron first-principles calculations (2006) (234)
- Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation (2007) (229)
- Oxygen adsorption and stability of surface oxides on Cu(111) : A first-principles investigation (2006) (218)
- Theoretical investigation of native defects, impurities, and complexes in aluminum nitride (2002) (211)
- Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation. (2009) (207)
- Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials (2000) (187)
- Catalysis and corrosion: the theoretical surface-science context (2002) (185)
- Theory of doping and defects in III–V nitrides (1998) (180)
- Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN. (2005) (179)
- Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics (2003) (156)
- Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. (2003) (151)
- Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation (2009) (143)
- First-principles investigation of quantum emission from hBN defects. (2017) (142)
- Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations. (2002) (141)
- First-Principles Theory of Surface Thermodynamics and Kinetics (1999) (140)
- Role of subsurface oxygen in oxide formation at transition metal surfaces. (2002) (136)
- Surface core-level shifts of clean and oxygen-covered Ru(0001) (2001) (134)
- AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions (2004) (130)
- Doping of AlxGa1−xN (1998) (130)
- Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation (2003) (124)
- Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation (2002) (116)
- First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111) (2007) (115)
- Density functional study of oxygen on Cu(100) and Cu(110) surfaces (2010) (115)
- Superhard nitride-based nanocomposites: role of interfaces and effect of impurities. (2006) (114)
- Properties of the gold oxides Au 2 O 3 and Au 2 O : First-principles investigation (2007) (103)
- Atomistic description of oxide formation on metal surfaces: the example of ruthenium (2002) (97)
- Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO (2009) (97)
- Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics (2005) (95)
- Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O_2 -> CO_2 (1997) (94)
- Metastable precursors during the oxidation of the Ru(0001) surface (2001) (94)
- Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors. (2006) (93)
- Metallic to insulating nature of TaN x : Role of Ta and N vacancies (2003) (93)
- Stable and metastable structures of the multiphase tantalum nitride system (2005) (92)
- Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles (2013) (92)
- 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 (2020) (83)
- Brønsted acid sites based on penta-coordinated aluminum species (2016) (82)
- Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles (2008) (81)
- The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology. (2012) (80)
- Alloy catalyst in a reactive environment: the example of ag-cu particles for ethylene epoxidation. (2010) (79)
- Xe adsorption on metal surfaces: First-principles investigations (2005) (77)
- Theory of adsorption on metal substrates (2000) (75)
- Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere. (2015) (70)
- Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver (2015) (62)
- Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase? (2007) (60)
- Hardness analysis of cubic metal mononitrides from first principles (2012) (59)
- Structure and properties of TiN (111 ) /SixNy /TiN (111) interfaces in superhard nanocomposites: First-principles investigations (2006) (57)
- Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces (1999) (56)
- Theory of alkali metal adsorption on close-packed metal surfaces (1995) (55)
- Mechanism and control of the metal-to-insulator transition in rocksalt tantalum nitride (2002) (55)
- Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation (2009) (53)
- First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate. (2020) (53)
- Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate (2012) (52)
- Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111) (2008) (51)
- Low-energy electron-diffraction analysis of the (√7 × √7)R19.1°-S adsorbate structure on the Pd(111) surface (1994) (50)
- LEED structural analysis of Al(111)-K(sqrt 3 x sqrt 3)R30°: Identification of stable and metastable adsorption sites (1994) (48)
- Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches (2018) (47)
- Cooperation of Ni and CaO at Interface for CO2 Reforming of CH4: A Combined Theoretical and Experimental Study (2019) (47)
- Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations (2002) (42)
- Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles. (2015) (42)
- Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111)(√3 x √3)R30o: All-electron density-functional calculations (2008) (42)
- Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3, /C3N and / C3N4 van der Waals heterostructures (2020) (42)
- Shape and surface structure of gold nanoparticles under oxidizing conditions (2008) (41)
- Mechanical properties of zirconia, doped and undoped yttria-stabilized cubic zirconia from first-principles (2018) (41)
- Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study (2008) (39)
- 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 (2006) (39)
- Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles (2010) (39)
- First principles study of 3d transition metal doped Cu3N (2012) (38)
- Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles (2007) (37)
- Structural analysis of the two c(2 × 2) phases of Na adsorbed on Al(100) (1995) (37)
- First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment (2007) (37)
- 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 (1998) (37)
- Neutral and charged embedded clusters of Mn in doped GaN from first principles (2007) (36)
- Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles (2008) (36)
- A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties (2021) (36)
- Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation (2019) (36)
- Doping of AlxGa1−xN alloys (1999) (36)
- Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity (2011) (35)
- Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors (2007) (35)
- Ab initio lattice dynamics and thermal expansion of Cu 2 O (2009) (34)
- Hybrid functional calculations of point defects and hydrogen inSrZrO3 (2014) (34)
- Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001) (2002) (34)
- The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects (2020) (33)
- Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment (2008) (33)
- Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN (2012) (33)
- Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations (2011) (33)
- Alkali-metal adsorption on Al(111) and Al(100) (1994) (33)
- Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study (2015) (33)
- A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO. (2009) (32)
- Defect complexes and cluster doping of InN: First-principles investigations (2009) (32)
- Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles (2009) (32)
- Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles (2009) (32)
- Oxygen adsorption on the (1 × 1) and (2 × 1) reconstructed C(111) surfaces: a density functional theory study (2010) (32)
- A first-principles study of C3N nanostructures: Control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons. (2019) (31)
- Machine learning the band gap properties of kesterite I2−II−IV−V4 quaternary compounds for photovoltaics applications (2017) (31)
- Unravelling the effects of layered supports on Ru nanoparticles for enhancing N2 reduction in photocatalytic ammonia synthesis (2019) (30)
- Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation (2008) (30)
- Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors (2011) (30)
- Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au2O3 Reduction. (2014) (29)
- Playing with dimensions: rational design for heteroepitaxial p-n junctions. (2012) (29)
- Strongly enhanced acidity and activity of amorphous silica–alumina by formation of pentacoordinated AlV species (2019) (29)
- Doping of AlGaN alloys (1999) (28)
- Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms. (2020) (28)
- Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface (2010) (28)
- Multiferroic crossover in perovskite oxides (2015) (27)
- Acidity enhanced [Al]MCM-41 via ultrasonic irradiation for the Beckmann rearrangement of cyclohexanone oxime to ɛ-caprolactam (2018) (26)
- Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer: A first-principles calculation (2021) (25)
- Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study (2017) (25)
- Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures (2011) (25)
- 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 (2020) (24)
- Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties. (2020) (24)
- Mitigation of CO poisoning on functionalized Pt-TiN surfaces. (2013) (23)
- Environment-dependent nanomorphology of TiN: the influence of surface vacancies. (2012) (23)
- Defects and defect reactions in semiconductor nitrides (1999) (22)
- Resolving Deactivation Pathways of Co Porphyrin-Based Electrocatalysts for CO2 Reduction in Aqueous Medium (2021) (22)
- Density-functional prediction of a surface magnetic phase in SrTiO(3)/LaAlO(3) heterostructures induced by Al vacancies. (2014) (22)
- Nature of Xenon adsorption on graphite: On-top versus hollow site preference (2007) (21)
- First-principles study of the mechanism of ethylene epoxidation over Ag–Cu particles (2010) (21)
- van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6 (2018) (20)
- A first-principles study of ultrathin nanofilms of MgO-supported TiN. (2012) (20)
- Boron-Doped g-C6N6 Layer as a Metal-Free Photoelectrocatalyst for N2 Reduction Reaction (2019) (20)
- Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001) (1994) (19)
- Erratum: Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation (Physical Review B - Condensed Matter and Materials Physics (2007) 75, (125420)) (2007) (19)
- Magnetoresistivity model and ionization‐energy approximation for ferromagnets (2007) (19)
- Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field (2010) (19)
- Structural and electronic properties of SrZrO 3 and Sr(Ti,Zr)O 3 alloys (2015) (18)
- Comparison of hydrogen and deuterium adsorption on Pd(100). (2010) (18)
- Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties via an electric field and mechanical strain. (2021) (18)
- Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys. (2005) (17)
- Oxygen Vacancies in the Single Layer of Ti2CO2 MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities (2020) (17)
- Microscopic origin of n-type behavior in Si-doped AlN (2013) (17)
- Band-gap control of graphenelike borocarbonitride g−BC6N bilayers by electrical gating (2020) (17)
- Composition-structure-function correlation of Ca/Zn/AlOx catalysts for the ketonization of acetic acid (2020) (17)
- Challenges in predictive calculations of processes at surfaces:. surface thermodynamics and catalytic reactions (1999) (17)
- Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study (2021) (16)
- CHx adsorption (x = 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation (2013) (16)
- Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics (2007) (16)
- Phase diagram of O/Ru(0 0 0 1) from first principles (2002) (16)
- A new LEED investigation of the Cu(110)-(2 x 3)N structure (1997) (16)
- Theoretical identification of a (2 × 2) composite double layer ordered surface alloy of Na on Al(111) (1994) (15)
- Collective excitations in alkali metals on Al(111) (2001) (15)
- Acceptor doping in the proton conductor SrZrO3. (2017) (15)
- Strain‐Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors (2019) (15)
- Adsorbate induced vacancy formation on silver surfaces. (2014) (14)
- Benzylation of arenes with benzyl chloride over H-Beta zeolite: effects from acidity and shape-selectivity (2017) (14)
- Re-visiting the O/Cu(111) system--when metastable surface oxides could become an issue! (2014) (14)
- Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations (2010) (14)
- Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics. (2015) (14)
- Catalytic arene alkylation over H-Beta zeolite: Influence of zeolite shape selectivity and reactant nucleophilicity (2019) (14)
- Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures (2020) (14)
- High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone. (2015) (13)
- Quantum confinement effects in gallium nitride nanostructures: ab initio investigations (2009) (13)
- Vacancies in GaN bulk and nanowires: effect of self-interaction corrections (2012) (13)
- Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges (2021) (13)
- First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal–organic frameworks (2018) (12)
- Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles (2012) (12)
- Ru(0001)上の一酸化炭素と酸素の共吸着におけるエネルギー障壁と化学的性質 (2002) (12)
- Transition metal-doped α-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study (2020) (12)
- Active sites and mechanism of the direct conversion of methane and carbon dioxide to acetic acid over the zinc-modified H-ZSM-5 zeolite (2019) (12)
- Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface (2010) (11)
- Identification of Vicinal Silanols and Promotion of Their Formation on MCM-41 via Ultrasonic Assisted One-Step Room-Temperature Synthesis for Beckmann Rearrangement (2018) (11)
- Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10–40 mol% Y2O3 (2014) (11)
- Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study (2014) (11)
- Unraveling the origins of conduction band valley degeneracies in Mg2Si(1-x)Sn(x) thermoelectrics. (2015) (10)
- Relativity and the nobility of gold (2013) (10)
- Strong tribo-piezoelectric effect in bilayer indium nitride (InN) (2021) (10)
- Interaction of diamond (111)-(1 × 1) and (2 × 1) surfaces with OH: a first principles study (2010) (10)
- Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite). (2020) (10)
- Mechanism of efficient carbon monoxide oxidation at Ru(0001) (1996) (9)
- Stability and band offsets of nonpolar (112¯0) ZnO on (001) LaAlO3 (2018) (9)
- Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex. (2017) (9)
- The structure of Al(111)-K-(√3×√3)R30° determined by LEED : stable and metastable adsorption sites (1993) (9)
- Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers (2021) (9)
- Magnetic properties of stoichiometric and defective Co9S8. (2018) (9)
- Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory (1998) (8)
- Hydrogen-Anion-Induced Carrier Recombination in MAPbI3 Perovskite Solar Cells. (2021) (8)
- Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles (2018) (8)
- Density functional theory study of Na at Al(111) and O at Ru(0001) (1996) (7)
- Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms (2014) (7)
- Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles (2021) (7)
- Confined Ru Nanocatalysts on Surface to Enhance Ammonia Synthesis: An In situ ETEM Study (2020) (7)
- Modeling and Experimental Study of the Electron Transfer Kinetics for Non-ideal Electrodes Using Variable-Frequency Square Wave Voltammetry. (2021) (7)
- Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon (2017) (7)
- Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics (2016) (7)
- Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon. (2016) (7)
- Doping of Aigan Alloys (1998) (7)
- Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties. (2022) (7)
- Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid-cumulene systems. (2016) (6)
- Negative Poisson's ratio in 2D life-boat structured crystals (2018) (6)
- High mobility in α-phosphorene isostructures with low deformation potential. (2020) (6)
- 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 (2020) (6)
- Early transition metal dopants in cuprous oxide: To spin or not to spin (2013) (6)
- Adsorption of 2-chlorophenol on Cu2O(1 1 1)-CuCUS: A first-principles density functional study (2010) (6)
- Study of CO oxidation over Ru(0001) at high gas pressures (1996) (6)
- Calculation of the complex bulk and surface-state band structure using the multislice matrix method (1992) (6)
- Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface (2015) (5)
- Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases. (2016) (5)
- Photochemical Etching of Carbonyl Groups from a Carbon Matrix: The (001) Diamond Surface. (2019) (5)
- NMR Spectroscopic Characterization of Flame‐Made Amorphous Silica‐Alumina for Cyclohexanol and Glyceraldehyde Conversion (2020) (5)
- A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia (2014) (5)
- Multifarious-magnetism in copper oxide nanostructures from first-principles (2009) (5)
- Quantification of graphene based core/shell quantum dots from first principles (2011) (5)
- Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study (2021) (5)
- Confinement Impact for the Dynamics of Supported Metal Nanocatalyst. (2018) (5)
- 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 (2021) (4)
- Non-local pseudopotentials in the multi-slice method of calculating electron wavefunctions in crystals (1994) (4)
- Stability and band offsets between GaAs semiconductor and CeO2 gate dielectric (2019) (4)
- Metal-bipyridine complexes as electrocatalysts for the reduction of CO2: a density functional theory study. (2019) (4)
- Atomic and Molecular Hydrogen Impurities in Hybrid Perovskite Solar Cells (2022) (4)
- Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111). (2019) (4)
- All-electron density-functional calculations (2007) (3)
- Non-dissociative adsorption of glycerol on the (111) surface of Ni and Pt-based metallic systems: Hints on reforming activity from d-band center (2019) (3)
- Calculating Entropies of Large Molecules in Aqueous Phase. (2021) (3)
- Superconductivity in intercalated buckled two-dimensional materials: KGe2. (2018) (3)
- Angle-resolved photoemission theory for valence electrons. I. A calculation scheme by the multi-slice method (1993) (3)
- TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes. (2017) (3)
- Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure (2022) (3)
- Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys (2015) (3)
- Morphogenesis of mesoscopic surface patterns formed in polarized two-photon etching of diamond (2021) (3)
- Band alignment of nonpolar (101¯0) ZnO on (112) LaAlO3 (2019) (3)
- Prediction of the fundamental properties of novel Be-B-Ta-based ternary compounds from first-principles calculations (2019) (3)
- First-principles investigation of Mn δ-layer doped GaN/AlN/GaN (0001) tunneling junctions (2009) (3)
- Oxygen adsorption on AgÑ111Ö: A density-functional theory investigation (2002) (3)
- Communication: Electrical rectification of C59N: The role of anchoring and doping sites. (2016) (3)
- First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba). (2018) (3)
- Role of knock-on in electron beam induced etching of diamond (2020) (3)
- Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation (Physical Review B - Condensed Matter and Materials Physics (2008) 77, (125423)) (2008) (2)
- Doping of Al x Ga 1 x N alloys (1999) (2)
- Stability and band offsets between Si and LaAlO3 (2017) (2)
- Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies. (2019) (2)
- Ab Initio Investigation of Covalently Immobilized Cobalt-Centered Metal–Organic Catalysts for CO2 Reduction: The Effect of the Substrate on the Reaction Energetics (2022) (2)
- Photon-excited collective modes in a surface alloy (2000) (2)
- Sub-surface Oxygen and Surface Oxide Formation at Ag ( 111 ) : A Density-functional Theory Investigation (2008) (2)
- Thermal transport in monolayer zinc-sulfide: effects of length, temperature and vacancy defects (2021) (2)
- Minimizing and Controlling Hydrogen for Highly Efficient Formamidinium Lead Triiodide Solar Cells. (2022) (2)
- Tribo-Piezoelectricity in Group III Nitride Bilayers: A Density Functional Theory Investigation. (2022) (2)
- Hydrogen‐Induced Nonradiative Recombination in All‐Inorganic CsPbI3 Perovskite Solar Cells (2022) (2)
- Vacancy-Induced Thermal Transport and Tensile Mechanical Behavior of Monolayer Honeycomb BeO (2022) (2)
- Aluminium adsorption on Ir(1 1 1) at a quarter monolayer coverage: A first-principles study (2008) (2)
- Mechanistic studies of oxygen reduction and evolution reactions on Ni3S2 surfaces (2021) (2)
- First principles study of 3 d transition metal doped Cu 3 N (2012) (2)
- Theoretical Study of Native Point Defects in Aln and InN (1997) (2)
- Stability and band offsets between c-plane ZnO semiconductor and LaAlO3 gate dielectric (2018) (2)
- First-principles investigation of intrinsic point defects in perovskite CsSnBr3 (2021) (2)
- Effect of an Al-adlayer in the c-plane ZnO/AlN heterostructure (2018) (1)
- Two-Dimensional Bas/Gec Van Der Waals Heterostructures: A Widely Tunable Photocatalyst for Water Splitting and Hydrogen Production (2023) (1)
- Twist-Dependent Electron Charge Transfer and Transport in Phosphorene–Graphene Heterobilayers (2021) (1)
- The role of vacancies in electric field mediated graphene oxide reduction (2018) (1)
- van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materials (2018) (1)
- Interstitial Hydrogen Anions: A Cause of p-Type Conductivity in CsSnI3 (2022) (1)
- Graphene based dots and antidots: a comparative study from first principles. (2013) (1)
- Native defects, impurities, and doping in GaN and related compounds: general remarks (1999) (1)
- Order-disorder phase transitions: a DFT - (Wang-Landau) MC study (2006) (1)
- Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling. (2017) (1)
- Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation (2020) (1)
- Gallium Nitride Nanowires (2010) (1)
- Bio‐oil upgrading via ketonization of carboxylic acids on Na promoted Ca/AlO x catalysts (2022) (1)
- Trapped-Hydrogen-Induced Energy Loss in Tin-Based Hybrid Perovskite Solar Cells (2022) (0)
- Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation (2022) (0)
- Electron Transport Study of Hydrogen Peroxide Sensing with 2D Phosphorene and Molybdenum Disulfide (2022) (0)
- Structure and dynamics of Na adsorption on Al(100) (2002) (0)
- Hybrid Functional Calculations of Acceptor Doping in Protonic Conductor SrZrO$_3$ (2015) (0)
- Origin of Enhanced Nonradiative Carrier Recombination Induced by Oxygen in Hybrid Sn Perovskite. (2023) (0)
- Role and Effect of Native Defect Complexes in InN (2006) (0)
- Atomic structure and interfacial energy of copper and cuprous oxide forming heterojunctions with the ZnO(0001) surface (2011) (0)
- Phonon Localization in Boron Nitride Nanotubes: Mixing Effect of 10B Isotopes and Vacancies (2021) (0)
- Embedded Clustering and Metastable Magnetism in Transition-Metal doped III-Nitrides (2006) (0)
- Structure of adsorbates on metalsThe structure of Al(111)-K-(√3 × √3) R30° determined by LEED: stable and metastable adsorption sites (1993) (0)
- Theoretical analysis of the electronic structure of the stable and metastable c (cid:132) 2 (cid:51) 2 (cid:133) phases of Na on Al (cid:132) 001 (cid:133) : Comparison with angle-resolved ultraviolet photoemission spectra (1998) (0)
- Tunnel magnetoresistance in trilayer junctions from first principles: Cr δ-layer doped GaN/AlN/GaN (0 0 0 1) (2010) (0)
- Why is a noble metal catalytically active? Role and nature of the O-Ag interaction (2002) (0)
- Monoelemental two-dimensional iodinene nanosheets: a first-principles study of the electronic and optical properties (2021) (0)
- Why is a noble metal catalytically active? The behavior of the oxygen/silver system as studied by DFT-GGA including effects of the environment. (2002) (0)
- Theory of Catalytic Oxidation of CO at Ru (0001): High O Coverages (1997) (0)
- Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires (2023) (0)
- Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning (2018) (0)
- Zero Bias Electron Transport Properties of Molecular Junctions Formed from Smallest Fullerenes C20 and C24 (2019) (0)
- Formation, stability, and electronic properties of the (1 × 1)-O layer on Ru (0001), and its relevance in catalyis (1996) (0)
- Doping of AlxGa 1 2 xN (1998) (0)
- First Principles Investigation of Cobalt-Phthalocyanine Active Site Tuning via Atomic Linker Immobilization for CO2 Electroreduction (2023) (0)
- Structural and electronic properties of Sr(Zr,Ti)O$_3$ alloys for use in oxide heterostructures (2016) (0)
- A first-principles study of ultrathin nanofilms of MgO-3 supported (2011) (0)
- Ferro-piezoelectricity in emerging Janus monolayer BMX2 (M = Ga, In and X = S, Se): ab initio investigations (2023) (0)
- Band offsets in La2O3/InN heterostructures (2017) (0)
- First-principles studies of dilute magnetic ferroelectrics (2014) (0)
- Role of Interfaces and Effect of Impurities in Nitride-based Superhard Nanocomposites (2006) (0)
- Morphology of alloy catalysts in an oxidizing environment: Structure-sensitivity of ethylene epoxidation over Ag-Cu particles (2009) (0)
- Formation and stability of surface oxides and oxide surfaces of the O/Cu system: First-principles investigations (2006) (0)
- Morphology of cerium oxide surfaces in an oxidzing enviroment:a first-principles investigation (2007) (0)
- Overcoming the d0 rule for multiferroic crossover in perovskite oxides (2015) (0)
- A first-principles study of ultrathin nanofilms of MgO-supported (2012) (0)
- The structure of Al(111)-K-(sqrt 3 x sqrt 3) R30° determined by LEED: stable and metastable adsorption sites (1993) (0)
- Effects of the Substrate Structure on the CVD Growth of Two-Dimensional Hexagonal Boron Nitride (2022) (0)
- The Cu/ZnO(0001) Surface under Oxidative and Reducing Conditions: A First-principles Study (2008) (0)
- First-principles Investigation of the Neutral and Charged Embedded Clustering in Mn doped GaN: Revisited (2007) (0)
- Investigation of the Role of Surface Oxides in Catalysis by Gold Nanoparticles (2007) (0)
- First principles investigation of defect emission from hBN (2017) (0)
- Characterizing the copper-based catalyst for the oxygen-assisted water-gas shift reaction at a sub-nano scale. (2007) (0)
- First Principles Investigation on the Spatial Distribution and Magnetism in Cr doped GaN (2005) (0)
- Oxidic structures on copper-gold alloy nanofacets (2022) (0)
- Adsorption of Xe atoms on metal surfaces: surprising results and understanding - a DFT study (2001) (0)
- Investigation of the Nature of Atomic Oxygen Species at Ag(111): A DFT-GGA study (2001) (0)
- Surface thermodynamics and kinetics from first principles (2002) (0)
- 14 v 1 3 0 Ju l 1 99 6 Structure and stability of a high-coverage ( 1 × 1 ) oxygen phase on Ru (2008) (0)
- Back Cover: Carbon Neutralization, Volume 1, Issue 1, June 2022 (2022) (0)
- Dramatic destabilization of the Ru(0001) surface upon oxygen adsorption (2000) (0)
- Effect of Native Defects in InN: Metallic bonding and N$_2$ Formation (2007) (0)
- Current Prospects and Challenges in Negative-Capacitance Field-Effect Transistors (2023) (0)
- Stability and band offsets between Si and LaAlO3 (2017) (0)
- Surface Chemistry and Catalysis from Ab Initio–Based Multiscale Approaches (2011) (0)
- Localization of the Optical Phonon Modes in Boron Nitride Nanotubes: Mixing Effect of 10B Isotopes and Vacancies (2022) (0)
- Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors (2022) (0)
- Gas sensing of a saturated tin/defective graphene device (2014) (0)
- Lattice Dynamics of Cu2O: Bulk and (110) Surface (2009) (0)
- Structural stability and band alignment in the c-plane ZnO/GaN heterostructure (2019) (0)
- Quantum conductance of MoS$$_2$$ armchair strained nanoribbons: a theoretical study (2022) (0)
- First principles study of Cu on Zn(0001): Resolution of the ($\sqrt{3}\times\sqrt{3}$)-R30$^{\circ}$ -- Cu/ZnO(0001) surface phase (2009) (0)
- First-principles Investigation of the Stability of Surface Gold Oxides on Au(111) (2006) (0)
- 0 O ct 2 01 3 CH x adsorption ( x = 1-4 ) and thermodynamic stability on the CeO 2 ( 111 ) surface : A first-principles investigation (2019) (0)
- The encapsulation of atomically-thin MgB2-based superconductors in two-dimensional material bilayers (2022) (0)
- Native point defects in GaN and related compounds (1999) (0)
- Atomic structures and energetics of methanol and its reaction intermediates on the ZnO(0001) surface : A first-principles study (2009) (0)
- Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure (2022) (0)
- Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN superlattice materials (2002) (0)
- Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study (2017) (0)
- Surface Properties of the ``New'' Refractory-metal-N Semiconductor, Scandium Nitride (2002) (0)
- Strain engineering of hyperbolic plasmons in monolayer carbon phosphide: a first-principles study. (2023) (0)
- Ab initio investigation into the stability and electronic properties of GaN-nanowires (2006) (0)
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