Home
|
Learning Center
|
中文版
Publications
站内成果搜索:
搜索
Ab initio calculation of the electronic structure of Fe and Cr interlayers
Ab initio fragment molecular orbital calculations on the specific interactions between human, mouse and rat PPAR and GW409544
Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys
Ab initio lattice dynamics and piezoelectric properties of MgS and MgSe alkaline earth chalcogenides
Ab initio study of the molecular vibrations and electronic structure of the X, B, D and F-2 Sigma(+) states of AlO
Ab initio study of the adsorption of antimony and arsenic on the Si(110) surface
Ab initio study on plane defects in zirconium-hydrogen solid solution and zirconium hydride
Ab initio study on vibrational dipole moments of XH+ molecular ions: X=Mg-24, Ca-40, Zn-64, Sr-88, Cd-114, Ba-138, Yb-174 and Hg-202
Ab initio Low-Dimensional Physics Opened Up by Dimensional Downfolding: Application to LaFeAsO
Ab initio studies of staggered Li adatoms on graphene
Ab initio studies of hydrogen and acceptor defects in rutile TiO2
Ab initio chemical kinetics for the reactions of N-2 with singlet and triplet C2O radicals
Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)(24)(H2O)(12)(P8W48O184)](25-) anion
Ab initio lattice stability of fcc and hcp Fe-Mn random alloys
Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni1-xMn1+xSb
Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6
Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive
Ab initio study of structural and magnetic properties of Si-doped Fe2P
Ab initio computational and experimental investigation of the electronic structure of actinide 218 materials
Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface: An indium-induced surface reconstruction change in the c(8x2) structure
Ab initio structure determination of phase II of racemic ibuprofen by X-ray powder diffraction
Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule
Ab initio potential curves for the X-2 Sigma(+)(u) and B-2 Sigma(+)(g) states of Be-2(+): Existence of a double minimum
Ab initio thermodynamic model to assess stability of heterostructure nanocrystals
Ab initio investigation of oxygen adsorption on the stability of carbon nanotube field effect transistors (CNTFETs)
Ab initio coupled-cluster approach to nuclear structure with modern nucleon-nucleon interactions
Ab initio converse NMR approach for pseudopotentials
Ab initio reconstruction of cell type-specific transcriptomes in mouse reveals the conserved multi-exonic structure of lincRNAs
Ab initio electronic structure calculation of disorder ternary alloys: A reciprocal-space formulation
Ab initio augmented space recursion to study complex multicomponent materials: Application to the pseudobinary alloy Ni1-xPtxAl
Ab initio density functional studies of the restructuring of graphene nanoribbons to form tailored single walled carbon nanotubes
Ab initio theory of defect scattering in spherical whispering-gallery-mode resonators
Ab initio calculations of the dispersion of surface phonons of a c(2 x 2) CO overlayer on Ag(001)
Ab initio DFT and its role in electronic structure theory
Ab initio DFT - the seamless connection between WFT and DFT
Ab initio calcineurin inhibitor-based monotherapy immunosuppression after liver transplantation reduces the risk for Pneumocystis jirovecii pneumonia
Ab initio multi-string Frenkel-Kontorova model for a b = a/2[111] screw dislocation in bcc iron
Ab initio and density functional calculations of conformational energies and interconversion pathways in 1,2,3,6-tetrahydropyridine
Ab initio, DFT calculation and vibrational analysis of 2,4,6-trinitrotoluene
Ab initio study of the low-temperature phases of lithium imide
Ab initio screening of metal sorbents for elemental mercury capture in syngas streams (vol 65, pg 3025, 2010)
Ab initio screening of metal sorbents for elemental mercury capture in syngas streams
Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC-H+-CO and N-2-H+-N-2
Ab initio study of the mechanism of the formation of p-rosolic acid from trifluoromethoxybenzene under HF/Lewis acid conditions
Ab initio prediction of coexistence of ferrimagnetism and ferroelectricity in rhombohedral Bi2FeNiO6
Ab initio high-energy excitonic effects in graphite and graphene
Ab initio and DFT study of the electronic state, geometry and harmonic frequencies of OBBO center dot center dot center dot center dot center dot HX (X = F, Cl, Br) intermolecular complexes
Ab initio Study of Structural, NICS and Thermodynamic Properties of Functionalized SWCNTs
Ab initio molecular orbital study of dinitrobenzene radical anions
Ab initio studies of structural, electronic, magnetic and mechanical properties of alkali earth metal silicides
Ab initio study of structural, electronic, optical, and vibrational properties of ZnxSy (x plus y=2 to 5) nanoclusters
Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
Ab initio study on noncompensated CrO codoping of GaN for enhanced solar energy conversion
Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes
Ab initio study of linear atomic chains in copper nanowires
Ab initio optoelectronic properties of SiGe nanowires: Role of many-body effects
Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)
Ab initio study of stabilization of the misfit layer compound (PbS)(1.14)TaS2
Ab initio study of structural, electronic and optical properties of the Bi12TiO20 sillenite crystal
Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: Comparison with n-diamond
Ab initio study on the nature of stacking between azaacridine-4-carboxamides with base pairs of DNA
Ab initio density functional theory investigation of Li-intercalated zinc oxide nanotube bundles
Ab initio study for magnetism in Ni2MnAl full-Heusler alloy: A cluster expansion approach for total energy
Ab initio phase diagram of ultracold Rb-87 in a one-dimensional two-colour superlattice
Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine
Ab initio modeling of diffusion in indium oxide
Ab initio/DFT electronic structure calculations, spectroscopic studies and normal coordinate analysis of 2-chloro-5-bromopyridine
Ab initio computation of the broadening of water rotational lines by molecular hydrogen
Ab initio investigation of benzene clusters: Molecular tailoring approach
Ab initio studies of molecular structures, conformers and vibrational spectra of heterocyclic organics: I. Nicotinamide and its N-oxide
Ab initio determination of geometries and vibrational characteristics of building blocks of organic superconductors: 4,5-Ethylenedithio-1,3-dithiole-2-thione, and 4,5-ethylenedithio-1,3-dithiole-2-one
Ab initio simulation of proton spin diffusion
Ab initio structure determination of bethanechol chloride
Ab initio and DFT computational studies on molecular conformations and intramolecular hydrogen bonding in 3-mercapto-but-2-enethial
Ab initio studies on the reactivity of the CF3OCH2O radical: Thermal decomposition vs. reaction with O-2
Ab initio potential energy surfaces for NH((3)Sigma(-))-NH((3)Sigma(-)) with analytical long range (vol 131, 224314, 2009)
Ab initio electronic structure and optical conductivity of bismuth tellurohalides
Ab initio Study on Formation Mechanism of Spiro-Si-Heterocyclic Ring Compound Involving Ge from H2Ge=Si: and Formaldehyde
Ab initio study of the mechanism of formation of a spiro Si-heterocyclic ring compound involving Ge from H2Ge=Si: and acetaldehyde
Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide
Ab initio scaling laws for the formation energy of nanosized interstitial defect clusters in iron, tungsten, and vanadium
Ab initio study of tungsten defects near the surface