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Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms - art. no. 016702
PHYSICAL REVIEW E
A numerically improved computational scheme for the optical conductivity tensor in layered systems
JOURNAL OF PHYSICS-CONDENSED MATTER
omega-phase formation in NiAl and Ni2Al alloys
JOURNAL OF PHYSICS-CONDENSED MATTER
The phase diagram and electronic structure of Pd-V alloys: ab initio density functional calculations
JOURNAL OF PHYSICS-CONDENSED MATTER
Energy isosbestic points in third-row transition metal alloys
CHEMISTRY-A EUROPEAN JOURNAL
First-principles characterisation of new ternary heterodiamond BC2N phases
COMPUTATIONAL MATERIALS SCIENCE
Structural and electronic properties of bulk BeS
PHYSICA B
Self-consistent, Kohn-Sham DFT and three-dimensional RISM description of ametal-molecular liquid interface
JOURNAL OF MOLECULAR LIQUIDS
Probing the YD3 structure by H-2 NMR electric-field gradients: A comparison with first-principles calculations - art. no. 214110
PHYSICAL REVIEW B
Influence of surface morphology on the Si(100) and (111) ionization potentials - art. no. 195305
PHYSICAL REVIEW B
Molecular dynamics simulation of the structure of yttria Y2O3 phases usingpairwise interactions - art. no. 184103
PHYSICAL REVIEW B
Cd hyperfine fields at the bcc Fe/Co interface - art. no. 144427
PHYSICAL REVIEW B
Electronic structure and magneto-optical Kerr effect of Fe3O4 and Mg2+ - or Al3+-substituted Fe3O4 - art. no. 134410
PHYSICAL REVIEW B
Orbital-free kinetic-energy functionals for the nearly free electron gas (vol B 58, pg 13465, 1998) - art. no. 129901
PHYSICAL REVIEW B
Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108
PHYSICAL REVIEW B
Calculation of optical properties and density of states for systems with huge unit cells - art. no. 035105
PHYSICAL REVIEW B
Towards 100% spin-polarized charge-injection: The half-metallic NiMnSb/CdSinterface - art. no. 020402
PHYSICAL REVIEW B
Calculations showing a correlation between electronic density and bulk modulus in fcc and bcc metals - art. no. 024107
PHYSICAL REVIEW B
Structural, electronic, and magnetic properties of MnO - art. no. 024403
PHYSICAL REVIEW B
Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method - art. no. 235313
PHYSICAL REVIEW B
Thermal equation of state of tantalum - art. no. 224101
PHYSICAL REVIEW B
Landau free energy for a bcc-hcp reconstructive phase transformation - art. no. 224114
PHYSICAL REVIEW B
Structure and bonding in crystalline and molten Li-Sn alloys: A first-principles density-functional study - art. no. 144204
PHYSICAL REVIEW B
Theoretical study of the high-pressure orthorhombic TlI-type phase in NaBrand NaI - art. no. 092102
PHYSICAL REVIEW B
Reconstruction and electronic structure of the vacancy-free N- and B-terminated c-BN (100) surfaces - art. no. 073305
PHYSICAL REVIEW B
Ab initio thermodynamics of metals: Al and W - art. no. 064305
PHYSICAL REVIEW B
Theoretical high-pressure studies of Cs metal - art. no. 014102
PHYSICAL REVIEW B
Disproportionation of dimethylalane on aluminum surfaces. Part II. Quantumchemistry studies
SURFACE SCIENCE
Stability, electronic properties and chemical reactivity of palladium-vanadium(111) surface alloys
SURFACE SCIENCE
High-pressure structural phase transitions in RuO2 and its geophysical implications
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Relativistic effects on the optical response of InSb by time-dependent density-functional theory
JOURNAL OF CHEMICAL PHYSICS
Spatial electron distribution of CO adsorbed on Ni(100) and Ni(111) surfaces probed by metastable impact electron spectroscopy
JOURNAL OF CHEMICAL PHYSICS
Electronic and optical properties of BaTiO3 and SrTiO3
JOURNAL OF APPLIED PHYSICS
Self-consistent finite-difference electronic structure calculations
COMPUTER PHYSICS COMMUNICATIONS
Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX
JOURNAL OF PHYSICAL CHEMISTRY B
Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Development of glue-type potentials for the Ai-Pb system: Phase diagram calculation
ACTA MATERIALIA
Microscopic structure of the substitutional Al defect in alpha quartz
PHYSICAL REVIEW B
Molecular dynamics of LiF melting
PHYSICAL REVIEW B
Structural, electronic, and magnetic properties of thin Mn/Cu(100) films
PHYSICAL REVIEW B
Lowest-energy site for hydrogen in diamond
PHYSICAL REVIEW B
Scattering of electromagnetic waves by nearly periodic structures
PHYSICAL REVIEW B
Structure, kinetics, and vibrational properties of complexes formed by hydrogen and gallium vacancies in GaAs: A theoretical study
PHYSICAL REVIEW B
Structural and magnetic properties of (Fe1-xMnx)3P (x < 0.25)
PHYSICAL REVIEW B
Multiscale recursion in dense hydrogen plasmas
PHYSICAL REVIEW E
A factorization algorithm for wave propagation in periodic structures withapplication to torsional waves in an infinite cylinder
CHINESE JOURNAL OF MECHANICS-SERIES A
The relationship between interlayer spacing and magnetic ordering in gadolinium
JOURNAL OF PHYSICS-CONDENSED MATTER
Calculated equilibrium properties, electronic structures and structural stabilities of Th, Pa, U, Np and Pu
JOURNAL OF PHYSICS-CONDENSED MATTER
Spatial configurations of monoatomic gold chains
COMPUTATIONAL MATERIALS SCIENCE
Development of 3D Visualization system for the study of physical properties of quasicrystals
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
Integrated experimental and computational methods for structure determination and characterization of a new, highly stable cesium silicotitanate phase, Cs2TiSi6O15 (SNL-A)
CHEMISTRY OF MATERIALS
Implementation of the cyclic cluster model in Hartree-Fock LCAO calculations of crystalline systems
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Choosing models for solids
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Oxygen stability, diffusion, and precipitation in SiC: Implications for thin-film oxidation
JOURNAL OF ELECTRONIC MATERIALS
Electronic structure of La0.65Pb0.35MnO3 perovskite studied by X-ray photoemission spectroscopy
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Non-spiky density of states of an icosahedral quasicrystal
EUROPHYSICS LETTERS
Angle resolved photoemission spectroscopy of the InP(001) surface
APPLIED SURFACE SCIENCE
All-electron projector-augmented-wave GW approximation: Application to theelectronic properties of semiconductors
PHYSICAL REVIEW B
Optimal basis set for electronic structure calculations in periodic systems
PHYSICAL REVIEW B
Band-gap modifications of beta-FeSi2 with lattice distortions corresponding to the epitaxial relationships on Si(111)
PHYSICAL REVIEW B
Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals
PHYSICAL REVIEW B
Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
PHYSICAL REVIEW B
Tight-binding electronic structure calculations for the TiFe(001) surface
SURFACE SCIENCE
Specific features of the calculation of the density matrix of crystals in the Hartree-Fock nonlocal exchange method
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
Local density approximation and generalized gradient approximation calculations for oxygen and silicon vacancies in silica
JOURNAL OF CHEMICAL PHYSICS
Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals
JOURNAL OF CHEMICAL PHYSICS
Charge transfer and hybridization effects in Ni3Al and Ni3Ga studies by x-ray-absorption spectroscopy and theoretical calculations
JOURNAL OF APPLIED PHYSICS
Electronic structure of Ti3SiC2
APPLIED PHYSICS LETTERS
Local characteristics of crystal electronic structure in the Hartree-Fock method
PHYSICS OF THE SOLID STATE
Magnetism and magneto-structural effects in transition-metal sulphides
JOURNAL OF PHYSICS-CONDENSED MATTER
Momentum-density effects upon the electronic stopping of elemental solids
JOURNAL OF PHYSICS-CONDENSED MATTER
Polymorphism in silica studied in the local density and generalized-gradient approximations
JOURNAL OF PHYSICS-CONDENSED MATTER
Novel electronic configuration in delta - Pu
JOURNAL OF ALLOYS AND COMPOUNDS
Transition metal defect behavior and Si density of states in the processing temperature regime
PHYSICA B
Theoretical search for the CrB-type high-pressure phase in LiH, NaH, KH and RbH
PHYSICA B
First-principles determination of possible geometries in cis-polyacetylene
SYNTHETIC METALS
Supercell model of v-doped TiO2: Unrestricted Hartree-Fock calculations
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Magnetovolume effect in UGa3
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Electronic local density of states for the TiNi(001) surface
SURFACE REVIEW AND LETTERS
Approaching bulk limit for three-dimensional solids via the cyclic clusterapproximation: Semiempirical INDO study
JOURNAL OF COMPUTATIONAL CHEMISTRY
Density-functional and plane-wave approach to structural properties of poly(p-phenylene) and poly(p-phenylene vinylene)
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
Orbital-free kinetic-energy density functionals with a density-dependent kernel
PHYSICAL REVIEW B-CONDENSED MATTER
Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc Zn
PHYSICAL REVIEW B-CONDENSED MATTER
Structure and electronic properties of amorphous WO3
PHYSICAL REVIEW B-CONDENSED MATTER
Orbital-free kinetic-energy functionals for the nearly free electron gas (vol 58, pg 13465, 1998)
PHYSICAL REVIEW B-CONDENSED MATTER
Theoretical high-pressure studies of silicon VI
PHYSICAL REVIEW B-CONDENSED MATTER
Electronic structure and magnetism of Fe3-xVxX (X=Si, Ga, and Al) alloys by the KKR-CPA method
PHYSICAL REVIEW B-CONDENSED MATTER
Interaction between oxygen vacancies on MgO(100)
PHYSICAL REVIEW B-CONDENSED MATTER
Electronic structure, chemical bonding, and optical properties of ferroelectric and antiferroelectric NaNO2
PHYSICAL REVIEW B-CONDENSED MATTER
Finite-size errors in quantum many-body simulations of extended systems
PHYSICAL REVIEW B-CONDENSED MATTER
Theoretical determination of the adsorption geometry of Na on the Si(001) surface
PHYSICAL REVIEW B-CONDENSED MATTER
Cohesive, structural, and electronic properties of Fe-Si compounds
PHYSICAL REVIEW B-CONDENSED MATTER
Magnetism and anisotropy of ultrathin Ni films on Cu(001)
PHYSICAL REVIEW B-CONDENSED MATTER
Raman linewidths of optical phonons in 3C-SiC under pressure: First-principles calculations and experimental results
PHYSICAL REVIEW B-CONDENSED MATTER
Anharmonic effects in the phonons of III-V semiconductors: first principles calculations
SOLID STATE COMMUNICATIONS
Elastic properties of sub-stoichiometric titanium carbides - Comparison ofFP-LMTO calculations and experimental results
SOLID STATE COMMUNICATIONS
Dispersion of normal modes in 1,4-trans-poly(1,3-pentadiene)
POLYMER
Atomic-scale mechanisms of oxygen precipitation and thin-film oxidation ofSiC
PHYSICAL REVIEW LETTERS
A theory of special points in two-dimensional solid-state calculations
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ALTERNATIVE APPROACH TO THE OPTIMIZED EFFECTIVE POTENTIAL METHOD
Physical review. A