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Ab initio Study of Mechanism of Forming Germanic Hetero-Polycyclic Compound between Germylene Carbene (H2Ge=C : ) and Formaldehyde
Ab initio Study on Mechanism of Forming a Silicic Bis-Heterocyclic Compound Between Dimethylmethylenesilylene and Ethene
Ab initio thermodynamics beyond the quasiharmonic approximation: W as a prototype
Ab initio calculations of pressure-induced structural phase transitions of GeTe
Ab initio simulation of core-hole effects on the X-ray absorption near edge structure of GaP
Ab initio study of the structure, cooperativity, and vibrational properties of HNC ternary complexes with two HF molecules
Ab initio study of lattice vibration and polaron properties in zinc-blende AlxGa1-xN alloys
Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys
Ab initio study of beryllium-decorated fullerenes for hydrogen storage
Ab initio study of phonon-induced dephasing of plasmon excitations in silver quantum dots
Ab initio equation of state of alpha- and beta-boron: Possible amorphization of beta-boron under high pressure
Ab initio investigations on the geometric and electronic structures of a diblock molecular diode under the influence of an external bias
Ab initio calculations to determine the formation enthalpy of Cu3Au phases
Ab initio calculations for properties of MAX phases Ti2InC, Zr2InC, and Hf2InC
Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
Ab initio simulations of thermodynamic and chemical properties of detonation product mixtures
Ab initio investigation of boron nanodevices: conductances of the different geometric conformations
Ab initio calculation of the electronic structures of the (7)Sigma(+) ground and A (7)Pi and a (5)Sigma(+) excited states of MnH
Ab initio investigation of the CdTe (001) surface
Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical
Ab initio investigation of hydrogenation of endohedral X@(BN)(16) complexes (X = Li+, Na+, K+, Mg2+, Ne, O2-, S2-, F-, and Cl-)
Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X = O, S, Se, Te)
Ab initio investigation of hydrogenation of (BN)(16): A comparison with that of (BN)12
Ab initio and experimental studies on structure and vibrational spectra of some partially reduced benzo[c]phenanthrenes
Ab initio structural simulation and electronic structure of lithium imide
Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods
Ab initio Calculations of Vibrational Frequencies and Structures of Ion Pairs of Perchlorate
Ab initio study of small coinage metal telluride clusters Au(n)Te(m) (n, m=1, 2)
Ab initio study of the energetics of photoinduced electron and proton transfer processes in a bio-inspired model of photochemical water splitting
Ab initio study of single-molecule rotation switch based on nonequilibrium Green's function theory
Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution
Ab initio lattice dynamics of MnO
Ab initio time-dependent method to study the hydrogen molecule exposed to intense ultrashort laser pulses
Ab initio method for calculating electron-phonon scattering times in semiconductors: Application to GaAs and GaP
Ab initio study of uranyl peroxides: Electronic factors behind the phase stability
Ab initio study of the spin-orbit coupling between the A(1)Sigma(+)(u) and b(3)Pi(u) electronic states of Na-2
Ab initio potential energy surface and bound states of the Xe-HF complex
Ab initio molecular dynamics simulations of dense boron plasmas up to the semiclassical Thomas-Fermi regime
Ab intio total energy calculations for a brittle versus ductile behavior of gamma-Fe
Ab initio characterization of the conical intersections involved in the photochemistry of phenol
Ab initio molecular dynamics study of a highly concentrated LiCl aqueous solution
Ab initio study of evolution of mechanical and transport properties of clean and contaminated Au nanowires along the deformation path
Ab initio investigation on the structures and spectra of the firefly luciferin
Ab initio calculations of structural and energetic properties of defects in gallium nitride
Ab initio study of the uranyl oxide hydrates: a proton transfer mediated by water
Ab initio study of electron-phonon coupling and excitonic linewidth in GaAs under pressure and in GaP
Ab initio/DFT theory and multichannel RRKM study on the mechanisms and kinetics for the CH3S+COreaction
Ab initio calculation on ferromagnetic reduced anatase TiO(2-delta)
Ab initio characterization of arsenic vacancy diffusion pathways in GaAs with SIEST-A-RT
Ab initio study of planar faults in bcc Fe and Mo
Ab initio studies on the photochemical reactions
Ab initio study of the bcc-hcp transformation in iron
Ab initio study of Co and Ni under uniaxial and biaxial loading and in epitaxial overlayers
Ab initio calculation of the electronic structures of the (3)Phi ground and (5)Phi excited states of CoH
Ab initio investigations on three isomers of polyacetylene under the interaction of the external electric field
Ab initio study of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects
Ab initio studies of solid bromine under high pressure
Ab initio study on mechanisms of photodissociation and thermal isomerization of cyclopropanone
Ab initio study of vacancies in cubic BN under pressure
Ab initio calculations on pK(a) values of benzo-quinuclidine series in aqueous solvent
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nFnCH2OH (n=1-3)
Ab initio study of the spectroscopy of (CH3)(3)CN and (CH3)(2)CHN
Ab initio study on mechanisms and kinetics for reaction of NCS with NO
Ab initio investigations of quaterthiophene molecular wire under the interaction of external electric field
Ab initio study of bilateral doping within the MoS2-NbS2 system
Ab initio calculations and spectral simulation of the SO2+((X)over-tilde(2)A(1))<- SO2((X)over-tilde(1)A(1)) photoionization process
Ab initio RTM/NEGF study on electron transport through single molecules
Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 2(1)Pi(u) state of dimer (7)Li2
Ab initio study of monoclinic iridium nitride as a high bulk modulus compound
Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure
Ab initio study of the oxidation on vicinal Si(001) surfaces: The step-selective oxidation
Ab initio calculations of the effects of H+ and NH4+ on the initial decomposition of HMX
Ab initio determination of crystal lattice constants and thermal expansion for germanium isotopes
Ab initio studies on spectroscopic properties of Au(I) charge-transfer complexes
Ab initio study on the reaction mechanism of ozone with bromine atom
Ab initio study of the structure and stability of MnTln (M = Cu, Ag, Au; n=1, 2) clusters
Ab initio study of nitrogen-doped carbon nanotubes
Ab initio study of structure and stability of M2Al2 (M = Cu, Ag, and Au) clusters
Ab initio investigation of hydrogenation of (BN)(12)
Ab initio study of photoisomerization mechanisms of push-pull p,p '-disubstituted azobenzene derivatives on S-1 excited state
Ab initio simulations of the liquid alloy Au-Cs
Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties
Ab initio potential energy surfaces for both the ground ((X)over-tilde(1)A ') and excited ((A)over-tilde(1)A '') electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl