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Ab Initio Studies of Radicals HBX (X = H, F, Cl, Br): Molecular Structure, Vibrational Frequencies and Potential Energy
Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of PtnTM55-n (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters
Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State
Ab Initio Study of Decay Dynamics of 1-Nitronaphthalene Initiated from the S-2(pi pi* + n(NO)pi*) State
Ab Initio Prediction of Atomic Location of Third Elements in B2-Type TiNi
Ab Initio Investigation of the Structural, Electronic and Optical Properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) Compounds
Ab Initio Study of Magnetism in Nonmetal Adsorption on Arsenene Monolayer
Ab Initio Calculation of the Miscibility Diagram for Hydrogen-Helium Mixtures
Ab Initio Nonadiabatic Quantum Molecular Dynamics
Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation
Ab Initio Theoretical Studies on the Kinetics of Hydrogen Abstraction Type Reactions of Hydroxyl Radicals with CH3CCl2F and CH3CClF2
Ab Initio Calculation of Structural and Thermodynamic Properties of Nb2AsC
Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects
Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane
Ab Initio Structure Determination of Cu2–xTe Plasmonic Nanocrystals by Precession-Assisted Electron Diffraction Tomography and HAADF-STEM Imaging
ab The Nature of Nurture: How Developmental Experiences Program Adult Stress Circuitry
Ab binding alters gene expression in Cryptococcus neoformans and directly modulates fungal metabolism
Ab externo iris fixation of posterior chamber intraocular lens through small incision
Ab externo scleral fixation of intraocular lens
Ab externo laser photocoagulation for the treatment of spontaneous iris stromal cyst
Ab initio atomistic thermodynamics study on the selective oxidation mechanism of the surfaces of intermetallic compounds
Ab initio study of surface self-segregation effect on the adsorption of oxygen on the gamma-TiAl(111) surface
Ab initio study of oxygen adsorption on the Ti(0001) surface
Ab initio studies of Nb doping effect on the formation of oxygen vacancy in rutile TiO(2)
Ab initio investigation on the chemical origin of the firefly bioluminescence
Ab initio structural simulation and electronic structure of amorphous carbon
Ab initio studies of half-metallic ferromagnetism in carbon-doped CeO2
Ab initio study of the Jahn-Teller distortion in the B-4(+)
Ab initio study of magnetic properties of bimetallic Co(n-1)Mn and Co(n-1)V clusters
Ab initio calculation of pressure-induced phase transition of TiN polytypes
Ab initio calculation of ELNES/XANES of BeO polymorphs
Ab initio molecular-dynamics simulations of liquid GaSb and InSb
Ab initio molecular dynamics simulations of liquid structure change with temperature for a GaSb alloy
Ab initio study on deactivation pathways of excited 9H-guanine
ab initio calculation of the potential energy function and thermodynamic functions for ground state X-5 Sigma(-) of PuO
Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals
Ab initio study of electronic and thermodynamic properties of NdNi4Mg and NdNi4MgH4
Ab initio simulation of the nodal surfaces of Heisenberg antiferromagnets
Ab initio modeling of real molecular logic devices
Ab initio Study of Half-Metallicity and Magnetism of Complex Organometallic Molecular Wires
Ab initio and semi-empirical studies of the static polarizability and the second hyperpolarizability of diamond: finite T-d symmetry models from CH4 to C281H172
Ab initio study of the structure and chemical bonding of stable Ge(3)Sb(2)Te(6)
Ab initio study of the phase stability and mechanical properties of 5d transition metal nitrides MN(2)
Ab initio/DFT and AIM studies on dual hydrogen-bonded complexes of 2-hydroxypyridine/2-pyridone tautomerism
Ab initio study on the adsorption and oxidation of HCHO with Ag-2 cluster
Ab initio reconstruction of helical samples with heterogeneity, disorder and coexisting symmetries
Ab initio and density functional study on fullerene C-44 and its derivatives
Ab initio study of influence of 3d alloying elements on corrosion properties of non-passivated nickel-base alloys
Ab initio study on the resonance effect in the hydrogen- and halogen-bonded complexes of hypohalous acids with formamide and its derivatives
Ab initio vibrational and dielectric properties of chalcopyrite CdGeAs2
Ab initio study of larger Pb-n clusters stabilized by Pb-7 units possessing significant covalent bonding
Ab initio calculations of elastic and thermodynamic properties of fcc-(LiF)-Li-6 under high temperatures and pressures
Ab initio study of the electronic structure and elastic properties of Al5C3N
Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(100) surface and evolution of atomic configurations
Ab initio study of acoustic velocities in molybdenum under high pressure and high temperature
Ab initio study of the thermodynamic properties of rare-earth-magnesium intermetallics MgRE (RE = Y, Dy, Pr, Tb)
Ab initio study of stability and migration of H and He in hcp-Sc
Ab initio study of the bandgap engineering of Al1-xGaxN for optoelectronic applications
Ab initio reconstruction of difference densities by charge flipping
Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops
Ab initio study of phase transformations in transition-metal disilicides
Ab initio studies of superconductivity in monatomic metallic hydrogen under high pressure
Ab initio lattice dynamics of CoH and NiH
Ab initio molecular dynamics investigations on the S(N)2 reactions of OH- with NH2F and NH2Cl
Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path
Ab initio study of electronic structures and absorption properties of pure and Fe3+ doped anatase TiO2
Ab initio investigation on ion-associated species and association process in aqueous Na2SO4 and Na2SO4/MgSO4 solutions
Ab initio Lattice Dynamics and Gruneisen Parameters of TlGaSe2
Ab initio calculations of three-body interactions in cryocrystals under pressure
Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d(9) correlated materials
Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides
Ab initio Calculations of Elastic Constants of Superalloys
Ab initio Phonons in Magnetic Ni2MnAl
Ab initio study on N,N-dimethylaminoethanol: Conformers and energies
Ab initio potential energy surface and bound states of the Ar-BH complex
Ab initio calculation of Co2MnSi/semiconductor (SC, = GaAs, Ge) heterostructures
Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate
Ab initio study of ultra-incompressible ternary BeCN2 polymorph
Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al
Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ab initio study on CH3 C(O) OSSOC (O) CH3 : configurations and energies
Ab initio potential energy surface and bound states for the Kr-OCS complex
Ab initio investigation of structures, electronic and thermodynamic properties for Li-Mg-H ternary system