Stefano Baroni
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Chemistry Physics
Stefano Baroni's Degrees
- PhD Physics University of Trieste
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(Suggest an Edit or Addition)Stefano Baroni'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
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009) (17921)
- Phonons and related crystal properties from density-functional perturbation theory (2000) (5603)
- Advanced capabilities for materials modelling with Quantum ESPRESSO (2017) (2667)
- Advanced capabilities for materials modelling with Quantum ESPRESSO. (2017) (578)
- Quantum ESPRESSO toward the exascale. (2020) (470)
- Taming multiple valency with density functionals: A case study of defective ceria (2005) (333)
- Electronic and atomistic structures of clean and reduced ceria surfaces. (2005) (322)
- High-pressure lattice dynamics and thermoelasticity of MgO (2000) (256)
- Atomic Structure and Vibrational Properties of Icosahedral B 4 C Boron Carbide (1999) (246)
- Turbo charging time-dependent density-functional theory with Lanczos chains. (2006) (213)
- Density-Functional Perturbation Theory for Quasi-Harmonic Calculations (2010) (203)
- Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets. (2008) (175)
- Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria' ” (2005) (157)
- A Novel Technique for the Simulation of Interacting Fermion Systems (1989) (151)
- First-principles codes for computational crystallography in the Quantum-ESPRESSO package (2005) (150)
- turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory (2011) (149)
- Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations (1999) (147)
- Vibrational and dielectric properties of C60 from density‐functional perturbation theory (1994) (146)
- GW quasiparticle spectra from occupied states only (2009) (139)
- Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy. (2005) (124)
- Templated growth of metal-organic coordination chains at surfaces. (2005) (119)
- Towards Very Large-Scale Electronic-Structure Calculations (1992) (116)
- Ab initio lattice dynamics of MgSiO3 perovskite at high pressure (2000) (115)
- LATTICE DYNAMICS OF ICOSAHEDRAL ALPHA -BORON UNDER PRESSURE (1997) (115)
- Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110). (2007) (108)
- First-principles calculation of the thermal properties of silver (1998) (101)
- Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen (2011) (98)
- Atomic structure and vibrational properties of icosahedral α-boron and B4C boron carbide (2000) (92)
- Optimal representation of the polarization propagator for large-scale GW calculations (2009) (88)
- Time-dependent density functional theory study of squaraine dye-sensitized solar cells (2009) (85)
- Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters. (2002) (85)
- Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach (2019) (83)
- alpha beta phase transition in tin: A theoretical study based on density-functional perturbation theory (1998) (77)
- Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study. (2006) (77)
- Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111). (2004) (75)
- Microscopic theory and quantum simulation of atomic heat transport (2015) (74)
- Thermal properties of materials from ab-initio quasi-harmonic phonons (2011) (73)
- High-pressure thermal expansion, bulk modulus, and phonon structure of diamond (1999) (69)
- Dependence of the crystal lattice constant on isotopic composition: Theory and ab initio calculations for C, Si, and Ge (1994) (69)
- Monitoring two-dimensional coordination reactions: directed assembly of co-terephthalate nanosystems on Au(111). (2006) (65)
- Numerical Simulation of the 1d and 2d Hubbard Models:. Fermi Liquid Behavior and its Breakdown (1988) (63)
- Oxygen dissociation by concerted action of di-iron centers in metal-organic coordination networks at surfaces: modeling non-heme iron enzymes. (2011) (62)
- First principles thermoelasticity of MgSiO3‐perovskite: Consequences for the inferred properties of the lower mantle (2001) (56)
- What determines the catalyst's selectivity in the ethylene epoxidation reaction (2008) (54)
- Oxygen Self-Diffusion in a-Quartz (2001) (54)
- Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst. (2006) (54)
- Anisotropic thermal expansion in silicates: A density functional study ofβ-eucryptite and related materials (2000) (52)
- Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin. (2011) (52)
- DENSITY-FUNCTIONAL PERTURBATION THEORY (2005) (52)
- Magnons in real materials from density-functional theory (1999) (49)
- Oxygen self-diffusion in alpha-quartz. (2001) (48)
- Temperature-dependent surface relaxations of Ag(111) (1998) (47)
- turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory (2014) (46)
- Accurate thermal conductivities from optimally short molecular dynamics simulations (2017) (45)
- Energy-level alignment in organic dye-sensitized TiO2 from GW calculations. (2013) (44)
- Computational spectroscopy of helium-solvated molecules: effective inertia, from small He clusters toward the nanodroplet regime. (2005) (42)
- Ab initio phonon calculations in solids (1996) (41)
- Adsorption of atomic oxygen on Ag(001): a study based on density-functional theory (2002) (40)
- Dielectric band structure of crystals: General properties and calculations for silicon (1981) (40)
- Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study. (2003) (39)
- Exact‐exchange extension of the local‐spin‐density approximation in atoms: Calculation of total energies and electron affinities (1983) (39)
- The interaction of ethylene with perfect and defective Ag(001) surfaces (2002) (38)
- Order―disorder phase boundary between ice VII and VIII obtained by first principles (2010) (38)
- Third-order density-functional perturbation theory: A practical implementation with applications to anharmonic couplings in Si (1994) (37)
- Anomalous pressure-induced transition(s) in ice XI. (2004) (36)
- Heat Transport in Insulators from Ab Initio Green-Kubo Theory (2018) (36)
- turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory (2015) (34)
- The surface chemistry of metal-oxygen interactions: a first-principles study of O:Rh(110) (1996) (33)
- Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution. (2015) (33)
- The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions (1998) (31)
- STRUCTURAL AND ELECTRONIC PROPERTIES OF A WIDE-GAP QUATERNARY SOLID SOLUTION : (ZN, MG) (S, SE) (1998) (30)
- Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces. (2007) (30)
- Gauge Invariance of Thermal Transport Coefficients (2016) (30)
- Energetically driven reorganization of a modified catalytic surface under reaction conditions. (2005) (28)
- Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces (2004) (28)
- Fast hybrid density-functional computations using plane-wave basis sets (2018) (26)
- Can We Tune the Band Offset at Semiconductor Heterojunctions (1989) (25)
- Adsorption of chlorine on Ag(111) : No subsurface Cl at low coverage (2008) (25)
- Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory (2013) (24)
- Computer simulation of quantum melting in hydrogen clusters. (2005) (23)
- The phonon spectra of LiH and LiD from density-functional perturbation theory (1996) (23)
- Harnessing molecular excited states with Lanczos chains (2010) (21)
- Noncolinear spin polarization from frustrated antiferromagnetism: A possible scenario for molecular oxygen at high pressure (2000) (21)
- Molecular design of photoactive acenes for organic photovoltaics. (2009) (21)
- Atomic intermixing in short period GaAs/AlAs superlattices (1992) (20)
- Microscopic Manipulation of Homojunction Band Lineups (1992) (20)
- Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer. (2005) (20)
- Topological quantization and gauge invariance of charge transport in liquid insulators (2019) (20)
- Computational spectroscopy of doped He clusters (2005) (18)
- Adsorption of ethylene on the Ag() surface (2002) (18)
- Substrate reconstruction and electronic surface states: Ag(0 0 1) (2001) (18)
- DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100). (2006) (18)
- Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue (2021) (18)
- Effects of isotopic disorder on the Raman spectra of crystals: theory and ab initio calculations for diamond and germanium (2000) (18)
- Thermal stability of the Rh(110) missing-row reconstruction: Combination of real-time core-level spectroscopy and ab initio modeling (2005) (17)
- Properties of Pt-supported Co nanomagnets from relativistic density functional theory calculations (2008) (17)
- Activated Adsorption of Ethylene on Atomic-Oxygen-Covered Ag(100) and Ag(210): Formation of an Oxametallacycle (2008) (17)
- Theory and Numerical Simulation of Heat Transport in Multicomponent Systems. (2018) (17)
- Theory of band offsets at semiconductor heterojunctions: An ab-initio linear response approach (1989) (17)
- Computational spectroscopy of carbon monoxide isotopomers in helium clusters. (2007) (16)
- Thermodynamic properties and lattice dynamics of silver at high pressure: A first-principles study (1999) (16)
- Self-consistent continuum solvation for optical absorption of complex molecular systems in solution. (2015) (16)
- Oxygen vibrations in O–Ag(0 0 1) (2003) (16)
- Itinerant ferromagnetic phase of the Hubbard model (2010) (15)
- Dynamical-charge neutrality at a crystal surface (1997) (15)
- Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost. (2016) (15)
- VIBRATIONAL BROADENING OF X-RAY EMISSION SPECTRA : A FIRST-PRINCIPLES STUDY ON DIAMOND (1997) (15)
- Comet C/2012 S1 (Ison) (2013) (15)
- Raman cross section for the pentagonal-pinch mode in buckminsterfullerene C60 (1997) (14)
- Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations (2020) (14)
- Recent numerical results on the two dimensional Hubbard model (1989) (13)
- Accelerating GW calculations with optimal polarizability basis (2011) (13)
- Piezoelectricity in III-V and II-VI semiconductors: A systematic ab-initio calculation (1990) (12)
- Lattice Dynamics of α-Boron from ab-initio Calculation and Raman Scattering under High Pressure (1996) (12)
- Characterization of Si-doped GaAs cross-sectional surfaces via ab initio simulations (2005) (12)
- Effects of disorder on the optical gap of (Zn,Mg)(S,Se) (1999) (12)
- Co-adsorption of ethylene and oxygen on the Ag(0 0 1) surface (2003) (12)
- Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods (2020) (11)
- Control of Ge homojunction band offsets via ultrathin Ga–As dipole layers (1991) (11)
- Exact-exchange extension of the local-spin-density approximation in atoms. II. The iron series (1984) (11)
- Cation interdiffusion in GaAs‐AlAs superlattices measured with Raman spectroscopy (1991) (11)
- Structure and dynamics of the missing-row reconstruction on O/Cu(0 0 1) and O/Ag(0 0 1) (2006) (11)
- NO adsorption on Rh(100). I. Structural characterization of the adlayers (2003) (11)
- Multimodel Approach to the Optical Properties of Molecular Dyes in Solution. (2016) (10)
- Adsorption of ethylene on stepped Ag( n 1 0 ) surfaces (2004) (10)
- On-surface and sub-surface oxygen adsorption on Ag(2 1 0): Vibrational properties (2005) (10)
- Heat transport in liquid water from first-principles and deep neural network simulations (2021) (10)
- Spin dynamics from time-dependent density functional perturbation theory (2018) (10)
- Gauge fixing for heat-transport simulations. (2020) (10)
- Absolute transition rates for rare events from dynamical decoupling of reaction variables. (2012) (10)
- Many-body effects on the electron states of solid argon (1984) (10)
- Invariance principles in the theory and computation of transport coefficients (2021) (10)
- SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids? (2007) (10)
- Effects of interface morphology on Schottky-barrier heights: A case study on Al/GaAs(001) (1997) (9)
- InAs/GaSb(001) valence‐band offset: Independence of interface composition and strain (1996) (9)
- Unraveling the molecular mechanisms of color expression in anthocyanins. (2019) (9)
- Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV (2017) (9)
- Reptation Quantum Monte Carlo (1998) (9)
- Valence excitons and inner-shell excitons in gaseous and solid argon (1979) (9)
- Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH (1996) (9)
- Static properties of the 2D Hubbard model on a 4×4 cluster (1989) (8)
- Reptation quantum Monte Carlo algorithm for lattice Hamiltonians with a directed-update scheme. (2010) (8)
- HARTREE-FOCK ENERGY-LEVELS IN SOLIDS - APPLICATION TO ARGON (1981) (8)
- turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory (2022) (8)
- Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111) (2008) (7)
- Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations (2021) (7)
- Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method (2020) (7)
- ENERGY-BANDS AND EXCITONS IN SOLID NEON (1980) (6)
- Zero-temperature dynamics of solidH4efrom quantum Monte Carlo simulations (2009) (6)
- Control of Ge homojunction band offsets via ultrathin GaAs dipole layers (1992) (6)
- Erratum: Atomic Structure and Vibrational Properties of Icosahedral B 4 C Boron Carbide [Phys. Rev. Lett. 83, 3230 (1999)] (2000) (6)
- Erratum: Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory [Phys. Rev. B 88, 064301 (2013)] (2015) (6)
- On the compressed-ion model of cohesion in alkali halides (1985) (6)
- Viscosity in water from first-principles and deep-neural-network simulations (2022) (6)
- Metallization of the C60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations. (2010) (5)
- Ab initio Studies of Structural and Electronic Properties (2008) (5)
- On the Green's function technique for the study of multiphoton transitions in atoms (1985) (5)
- From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses (2022) (5)
- QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles (2021) (5)
- Thermal and Tidal Evolution of Uranus with a Growing Frozen Core (2021) (5)
- Rydberg series of valence and core excited inert-gas atoms: Effects of electron relaxation (1981) (5)
- Optical properties of anthocyanins in the gas phase (2015) (4)
- The structure and phase stability of CO adsorbates on Rh(110) (1996) (4)
- Oxidation States, Thouless’ Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes (2020) (4)
- Approximate treatment of semicore states in GW calculations with application to Au clusters. (2014) (4)
- Structural and Electronic Properties of a Wide-gap Semiconductor Alloy: Zn_xMg_{1-x}S_ySe_{1-y} (1997) (4)
- Unraveling excited states of doped helium clusters. (2007) (4)
- Thermodynamics from lattice dynamics with DFT (2011) (4)
- Cross-sectional imaging of sharp Si interlayers embedded in gallium arsenide (2005) (3)
- Oxygen Self Diffusion in SiO2: An Ab-Initio Approach (2001) (3)
- Characterizing In and N impurities in GaAs from ab initio computer simulation of (110) cross-sectional STM images (2007) (3)
- SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series (2022) (3)
- Magnon-phonon interactions open a gap at the Dirac point in the spin-wave spectra of CrI3 2D magnets (2021) (3)
- O 2 alloys : A possible route to stabilize carbon-based silica-like solids ? (2007) (3)
- Thermal Evolution of Uranus with a Frozen Interior (2020) (3)
- Formation Energy, Stress, and Relaxations of Low-Index Rhodium Surfaces (1995) (2)
- Roadmap on Electronic Structure Codes in the Exascale Era (2022) (2)
- Effects of disorder on the optical properties of the (Zn,Mg)(S,Se) quaternary alloy (1998) (2)
- First release of MAX software: report on the identified actions, update of the software development plan, and software release (2019) (2)
- High Pressure Lattice Instabilities and Structural Phase Transformations in Solids from Ab-Initio Lattice Dynamics (1997) (2)
- Phonon Spectra of Ultrathin GaAs/AlAs Superlattices (1991) (2)
- Hartree-Fock energy bands in molecular crystals: Solid hydrogen in the cubic phase (1984) (1)
- Ab initio simulation of Si-doped GaAs(110) cross-sectional surfaces (2006) (1)
- MONTE CARLO a round-trip tour from classical diffusion to quantum mechanics (1998) (1)
- Order-disorder phase boundary in Ice VII-VIII investigated by first principles (2009) (1)
- Ab Initio Calculation of Phonon Spectra in Semiconductors: from Pure Crystals to Alloys and Superlattices (1993) (1)
- Electron localization in pure and defective ceria by a unified LDA+U approach (2003) (1)
- Understanding The Structure-function Relation In Natural Dyes (2018) (1)
- Electronic properties of isovalent and heterovalent semiconductor interfaces (1989) (1)
- First release of MAX software: report on the performance portability (2019) (1)
- Hydrodynamic finite-size scaling of the thermal conductivity in glasses (2023) (1)
- First report on software architecture and implementation plan (2019) (1)
- Seebeck coefficient of liquid water from equilibrium molecular dynamics (2023) (1)
- Variational wave function approach to quantum quenches in bosonic systems (2011) (0)
- Band Offsets at Semiconductor Heterojunctions: Bulk or Interface Properties? (1989) (0)
- Modeling the color of natural dyes (2013) (0)
- Spin dynamics from time-dependent density functional perturbation theory (2018) (0)
- Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method (2022) (0)
- Correlated energy bands in insulating crystals: the case of solid Argon (1984) (0)
- First principles investigation of the ice VII-VIII (order-disorder) phase boundary (2005) (0)
- Influence of electronic relaxation on core and valence excited states of alkaline-earth atoms (1982) (0)
- NO adsorption on Rh (100) (2000) (0)
- PHonon User ’ s Guide (0)
- Band offsets engineering at semiconductor heterojunctions (1993) (0)
- Accurate thermal conductivities from optimally short molecular dynamics simulations (2017) (0)
- Topology, Oxidation States, and Charge Transport in Ionic Conductors (2022) (0)
- Theory and Numerical Simulation of Heat Transport in Disordered Systems (2020) (0)
- Density-functional perturbation theory goes time-dependent (2009) (0)
- Heat Conductivity in Amorphous Solids from Equilibrium ab initio Molecular Dynamics (2018) (0)
- Lasers frequency stabilization, channel identification, state of polarization, and their interaction in multichannel coherent optical systems (1995) (0)
- Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI$_3$ 2D magnets (2021) (0)
- Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics (2017) (0)
- Acoustic sum rule at a crystal surface (1997) (0)
- Oxidation states, Thouless' pumps, and anomalous transport in non-stoichiometric ionic conductors (2020) (0)
- Energy Bands of Krypton and Xenon with the GOPW Method (1982) (0)
- Tunability of valence band offset at strained Si/Ge interfaces (1990) (0)
- Band-offset in strained Si/Ge superlattices: the role of absolute deformation potentials (1990) (0)
- Gauge optimization of time series for thermal-transport simulations. (2019) (0)
- Simulating ionic thermal trasport by equilibrium ab-initio molecular dynamics (2014) (0)
- 1 . 10 DENSITY-FUNCTIONAL PERTURBATION THEORY (2019) (0)
- The Reconstruction of the Rh(001) Surface upon Oxygen Adsorption (1997) (0)
- Anharmonic decay of phonons in semiconductors from first-principles calculations (1994) (0)
- D 3 . 1 Report on identified algorithmic advances , and their software development plan (2019) (0)
- First-principles calculations of the thermal expansion of metal surfaces (1998) (0)
- AB-Initio calculation of the valence-band offset at strained GaAs/InAs (001) heterojunction (1993) (0)
- Quantum ESPRESSO at the exascale (2020) (0)
- A Novel Approach Based on TDDFT (2016) (0)
- Structural and Phase Stability of Semiconductor Alloys from Computational Alchemy (1996) (0)
- New tools based on density-functional-theory with case applications to solids, surfaces, wires, and molecules (2007) (0)
- SCIENCE & TECHNOLOGY COMMUNICATION: NANOTECHNOLOGY - A POSITIVE ISSUE (2013) (0)
- Solvation and thermal effects on the optical properties of naturaldyes: a case study on the flavylium cyanin (2011) (0)
- Rotational spectrum of small, doped $^{3}$He clusters (2008) (0)
- First-principles study of the gap in the spin excitation spectrum of the CrI$_3$ honeycomb ferromagnet (2022) (0)
- Heat transport in H$_2$O at ice-giant conditions from ab initio MD simulations (2020) (0)
- Gauge invariance of heat and charge transport coefficients (2020) (0)
- Gauge Invariance of Thermal Transport Coefficients (2016) (0)
- Modeling Spin Fluctuations and Magnetic Excitations from Time-Dependent Density Functional Theory (2016) (0)
- Erratum: First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions (Science (November 26) (1705)) (2000) (0)
- Toward a transferable parametrization for carbon in a periodic semi-empirical molecular orbital scheme (1998) (0)
- Ab initio simulation of heat and charge transport in water at planetary pT conditions (2020) (0)
- Vibrational properties of isolated AlAs monolayers embedded in GaAs: a theoretical study of the effects of disorder (1992) (0)
- Supplemental Material to “ Theory and numerical simulation of heat transport in multi-component systems ” (2019) (0)
- Clean thermal conductivities from dusty numerical simulations (2017) (0)
- GW quasi-particle spectra without sums over empty states (2010) (0)
- Heat transport coefficients from optimally short molecular dynamics simulations (2017) (0)
- What is Special in Silver for Ethylene Epoxidation (2007) (0)
- Ab-initio study of the O covered Ag(001) surface. (2000) (0)
- Structural and electronic properties of a wide-gap quaternary alloy : Zn (2022) (0)
- Topological quantization and gauge invariance of charge transport in liquid insulators (2019) (0)
- Report on the deployment of the MaX Demonstrators and feedback to WP1-5 (2020) (0)
- First release of MAX software: report on performed and planned refactoring (2019) (0)
- Satellite bands in the rotational spectrum of doped helium clusters (2006) (0)
- QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (2018) (0)
- Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111) (2022) (0)
- Bridging the size gap between density-functional and many-body perturbation theory (2008) (0)
- Engineering of Semiconductor Heterostructures by Ultrathin Control Layers (1993) (0)
- GW calculations of large model structures (2007) (0)
- Structure and Thermodynamics of SiGe Alloys from Computational Alchemy (1992) (0)
- When Hydrazonoyl Chlorides Meet Allenes: a Site- and Regio-Selective Copper(I)-Catalysed Approach to 5-Substituted Pyrazoles (2021) (0)
- Chemistry, interface features and strain: how do they affect the valence band offset at Si/Ge interfaces? (1992) (0)
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