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Ab initio studies on nanoscale friction between graphite layers: Effect of model size and level of theory
Ab initio characterization of beta-MnAs
Ab initio study of pressure-induced magnetic transition in manganese pnictides
Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections
Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice
Ab initio calculation of the elastic properties and the lattice dynamics of the AlAsxSb1-x alloy under pressure
Ab initio study on hypothetical silver nitride
Ab initio calculations of elastic properties of isotropic and oriented Ti1-xAlxN hard coatings
Ab initio QM/MM studies of the phosphoryl transfer reaction catalyzed by PEP mutase suggest a dissociative metaphosphate transition state
Ab initio investigation of local magnetic structures around substitutional 3d transition metal impurities at cation sites in III-Vand II-VI semiconductors
Ab initio study of the insertion reactions of Sc+(D-1) with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4
Ab initio calculation of the KRb dipole moments
Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)(2-8) and (OCSe)(2-8)
Ab initio study of hydrogen interaction with pure and nitrogen-doped carbon nanotubes
Ab initio study of point defects in PbSe and PbTe: Bulk and nanowire
Ab initio study on the potential energy surfaces of B-4 cluster
Ab initio molecular dynamics calculations of the phase transformation mechanism for the formation of TiO2 titanate-type nanosheets from anatase
Ab initio study of AlN: Anisotropic thermal expansion, phase diagram, and high-temperature rocksalt to wurtzite phase transition
Ab initio thermodynamic modeling of distal multisite transcription regulation
Ab initio synthesis by DNA polymerases
Ab initio DNA synthesis by Bst polymerase in the presence of nicking endonucleases Nt.AlwI, Nb.BbvCI, and Nb.BsmI
Ab initio calculations for industrial materials engineering: successes and challenges
Ab initio Modeling of amide-stabilized, oligo(ethylene glycol)-terminated self-assemblies: In-SAM molecular geometry, orientation, and hydrogen bonding
Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches
Ab initio study on luminescent properties and aurophilic attraction of [Au-2(dpm)(i-mnt)] and its related Au(I) complexes (dpm = bis(disphosphino-methane and i-mnt = i-malonitriledithiolate)
Ab initio studies on metal-metal interaction and (3)[sigma*(d)sigma(s)] excited state of the binuclear Au(I) complexes formed by phosphine and/or thioether ligands
Ab initio calculations of f-orbital electron-phonon interaction in laser cooling
Ab initio study of the hydrogenation properties of Mg-based binary and ternary compounds Mg2X (X = Ni, Si) and YMgNi4
Ab initio study of structural and electronic properties of III-arsenide binary compounds
Ab initio quasiparticle energy calculations of Ge clusters using the GW approximation
Ab initio investigation of structures and stability of SinCm clusters
Ab initio survey of the electronic structure of tetrahedrally bonded phases of silicon
Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments
Ab initio study of H-2 desorption from magnesium hydride MgH2 cluster
Ab initio modeling of optical spectra in pH-sensitive diarylethenes
Ab initio and photoemission study of correlation effects in SrRuO3 thin films
Ab initio and Monte Carlo modeling in Fe-Cr system: Magnetic origin of anomalous thermodynamic and kinetic properties
Ab initio study of the spectroscopy of CH3N and CH3CH2N
Ab initio calculation of the elastic properties and the lattice dynamics of the AgBr1-xClx alloy
Ab initio study of the lowest energy conformers and IR spectra of poly(amidoamine)-G0 dendrimers
Ab initio explanation of tunneling line shapes for the Kondo impurity state
Ab initio study of structural, electronic and dielectric properties of free standing ultrathin nanowires of noble metals
Ab initio calculation and analysis of the properties of digital magnetic heterostructures and diluted magnetic semiconductors of IV and III-V groups
Ab initio configuration interaction study on the energetics and electronic structure of the 1-5(2)Sigma(+) and 1-3(2)Pi states of CS+
Ab initio protein fold prediction using evolutionary algorithms: Influence of design and control parameters on performance
Ab initio lattice dynamics of metal surfaces
Ab initio determination of the P- and T-violating coupling constants in atomic Xe by the relativistic-coupled-cluster method
Ab initio configuration interaction study of the low-lying electronic states of InF
Ab initio periodic approach to electronic structure and magnetic exchange in A(2)CuO(2)X(2) (A=Ca,Sr and X=F,Cl) high-T-c superconductor parent compounds
Ab initio G3-type/statistical theory study of the formation of indene in combustion flames. I. Pathways involving benzene and phenyl radical
Ab initio study of structural and electronic properties of partially reduced graphene oxide
Ab initio interaction potential of methane and nitrogen
Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation
Ab initio study of alanine polypeptide chain twisting
Ab initio study of [001] GaN nanowires
Ab initio study of the optical properties of crystalline phenanthrene, including the excitonic effects
Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes
Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes
Ab initio theoretical study of hydrogen and its interaction with boron acceptors and nitrogen donors in single-wall silicon carbide nanotubes
Ab initio study of nitrogen and boron substitutional impurities in single-wall SiC nanotubes
Ab initio Calculations with van der Waals Corrections: Benzene-benzene Intermolecular Case and Graphite
Ab initio study of Mn adsorption on w-BN(0001) surface
Ab initio study of the martensitic transformation of NiTi shape memory alloys
Ab initio band bending, metal-induced gap states, and Schottky barriers of a carbon and a boron nitride nanotube device
Ab initio calculation of the electronic and mechanical properties of transition metals and their nitrides
Ab initio studies of the cubic boron nitride (110) surface
Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
Ab initio investigations of dipeptide structures
Ab initio investigation of the electronic properties of graphene on InAs(111)A
Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons
Ab initio pressure-dependent vibrational and dielectric properties of CeO2
Ab initio simulations of doped single-walled carbon nanotube sensors
Ab initio lattice dynamics and thermodynamic properties of SrO under pressure
Ab initio intraband contributions to the optical properties of metals
Ab initio study of electron-phonon interaction in phosphorene
Ab initio study of gap opening and screening effects in gated bilayer graphene
Ab initio calculations of the forbidden Bragg reflections energy spectra in wurtzites versus temperature
Ab initio study on the electronic structure and vibration modes of alkali and alkaline-earth amides and alanates
Ab initio study of tautomerism and of basicity center preference in histamine, from gas phase to solution - comparison with experimental data (gas phase, solution, solid state)
Ab initio study of metastable layered perovskites R2Ti2O7 (R = Sm and Gd)
Ab initio theory of gate induced gaps in graphene bilayers
Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite
Ab initio study of the relation between electric polarization and electric field gradients in ferroelectrics