Dadi Dai

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems

JOURNAL OF COMPUTATIONAL CHEMISTRY, 29(13), 2187–2209.

On the anisotropy of the magnetic properties of CsYbZnSe3

INORGANIC CHEMISTRY, 47(5), 1687–1692.

Characterization of the crystal and magnetic structures of the mixed-anion coordination polymer Cu(HCO2)(NO3)(pyz) {pyz = pyrazine} by X-ray diffraction, ac magnetic susceptibility, dc magnetization, muon-spin relaxation, and spin dimer analysis

INORGANIC CHEMISTRY, 46(1), 213–220.

On the relevance of an antiferromagnetic dimer model for the spin-gapped magnetic solids Cu(terpy)Mo2O7 and Cu(OH)(p-pyc)H2O

INORGANIC CHEMISTRY, 46(7), 2498–2502.

Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8(3), 340–346.

Comparison of the crystal structures and magnetic properties of the low- and high-temperature forms of AgCuPO4: Crystal structure determination, magnetic susceptibility measurements, and spin dimer analysis

INORGANIC CHEMISTRY, 45(14), 5501–5509.

Electronic structure analysis of the difference between Cs2AgF4 and Rb2MnF4 in their magnetic properties and single-crystal structure determination of Rb2MnF4

CHEMISTRY OF MATERIALS, 18(14), 3281–3286.

On the conflicting pictures of magnetism for the frustrated triangular lattice antiferromagnet CuFeO2

CHEMISTRY OF MATERIALS, 18(5), 1268–1274.

On the disorder of the Cl atom position in and its probable effect on the magnetic properties of (CuCl)LaNb2O7

INORGANIC CHEMISTRY, 45(16), 6227–6234.

On the origin of the metallic and anisotropic magnetic properties of NaxCoO2 (x approximate to 0.75)

INORGANIC CHEMISTRY, 45(15), 5989–5995.

Analysis of the effect of spin-orbit coupling on the electronic structure and excitation spectrum of the Bi-2(2-) anion in (K-crypt)(2)Bi-2 on the basis of relativistic electronic structure calculations

JOURNAL OF PHYSICAL CHEMISTRY A, 109(8), 1675–1683.

Analysis of the spin exchange interactions and the ordered magnetic structures of lithium transition metal phosphates LiMPO4 (M = Mn, Fe, Co, Ni) with the olivine structure

INORGANIC CHEMISTRY, 44(7), 2407–2413.

Analysis of the uniaxial magnetic properties of high-spin d(6) ions at trigonal prism and linear two-coordinate sites: Uniaxial magnetic properties of Ca3Co2O6 and Fe[C(SiMe3)(3)](2)

INORGANIC CHEMISTRY, 44(12), 4407–4414.

Dramatic variation of magnetic exchange through double end-on azide bridges in a series of ladder-like copper(II) coordination polymers

INORGANIC CHEMISTRY, 44(3), 638–648.

Fermi-energy and minimum diameter for metallic silver cluster

International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 19(15-17), 2404–2408.

Importance of supersuperexchange interactions in determining the dimensionality of magnetic properties. Determination of strongly interacting spin exchange paths in A(2)CU(PO4)(2) (A = Ba, Sr), ACuP(2)O(7) (Ba, Ca, Sr, Pb), CaCuGe2O6, and Cu2UO2(PO4)(2) on the basis of qualitative spin dimer analysis

INORGANIC CHEMISTRY, 44(12), 4359–4365.

N-type electric conductivity of nitrogen-doped ultrananocrystalline diamond films

Physical Review. B, Condensed Matter and Materials Physics, 71(7).

Size-dependent metal-nonmetal change of groups IB and IIB metal clusters

European Physical Journal. D, Atomic, Molecular and Optical Physics, 34(03-Jan), 105–107.

Understanding the color properties of (C5H9NH3)(2)CuBr4 in high magnetic fields

PHYSICAL REVIEW B, 71(17).

Classical spin and quantum-mechanical descriptions of geometric spin frustration

JOURNAL OF CHEMICAL PHYSICS, 121(2), 672–680.

Investigation of the incommensurate and commensurate magnetic superstructures of LiCuVO4 and CuO on the basis of the isotropic spin exchange and classical spin approximations

INORGANIC CHEMISTRY, 43(13), 4026–4035.

Mechanism of p-type-to-n-type conductivity conversion in boron-doped diamond

APPLIED PHYSICS LETTERS, 84(11), 1895–1897.

Spin dimer and classical spin analyses of the ordered magnetic structures of alkali iron pyrophosphates NaFeP2O7 and LiFeP2O7

Dalton Transactions (Cambridge, England : 2003), (19), 3019–3025.

A discussion on the apparently puzzling structural, electrical and magnetic properties of BaVS3

JOURNAL OF SOLID STATE CHEMISTRY, 175(2), 384–388.

Analysis of the spin exchange interactions of ferromagnetic CdVO3 in terms of first principles and qualitative electronic structure calculations

JOURNAL OF SOLID STATE CHEMISTRY, 175(2), 341–347.

Interpretation of the magnetic structures of Cu2Te2O5X2 (X = Cl, Br) and Ca3.1Cu0.9RuO6 on the basis of electronic structure considerations: Cases for strong super-superexchange interactions involving Cu2+ ions

Inorganic Chemistry, 42(12), 3898–3906.

Investigations of the oxidation states and spin distributions in Ca3Co2O6 and Ca3CoRhO6 by spin-polarized electronic band structure calculations

SOLID STATE COMMUNICATIONS, 125(7-8), 413–417.

Metal-ligand bonding and rutile- versus CdI2-type structural preference in platinum dioxide and titanium dioxide

JOURNAL OF SOLID STATE CHEMISTRY, 175(2), 353–358.

Spin exchange interactions and magnetic structures of extended magnetic solids with localized spins: theoretical descriptions on formal, quantitative and qualitative levels

[Review of ]. JOURNAL OF SOLID STATE CHEMISTRY, 176(2), 417–481.

Spin exchange interactions of a spin dimer: Analysis of broken-symmetry spin states in terms of the eigenstates of Heisenberg and Ising spin Hamiltonians

JOURNAL OF CHEMICAL PHYSICS, 118(1), 29–39.

Study on n-type doping with phosphorous in diamond by means of density functional theory

Materials Science & Engineering. B, Solid-State Materials for Advanced Technology, 99(03-Jan), 531–535.

Surface passivant effects on electronic states of the band edge in Si-nanocrystals

SOLID STATE COMMUNICATIONS, 126(3), 103–106.

The role of dangling-bond, hydrogen and adsorbate in diamond surface conduction

DIAMOND AND RELATED MATERIALS, 12(1), 15–19.

Trends in the structure and bonding in the layered platinum dioxide and dichalcogenides PtQ(2) (Q = O, S, Se, Te)

JOURNAL OF SOLID STATE CHEMISTRY, 173(1), 114–121.

Analysis of the electron localization, the anisotropy of electrical conductivity, the orbital ordering, and spin-exchange interactions in BaVS3 on the basis of first principles and semi-empirical electronic structure calculations

JOURNAL OF SOLID STATE CHEMISTRY, 165(2), 345–358.

Effect of metal-ligand bond lengths on superexchange interactions in Jahn-Teller d(4) ion systems: Spin dimer analysis of the magnetic structure of marokite CaMn2O4

INORGANIC CHEMISTRY, 41(21), 5575–5581.

Spin-Hamiltonian and density functional theory descriptions of spin exchange interactions

JOURNAL OF CHEMICAL PHYSICS, 114(7), 2887–2893.

Study on multiphoton processes in intense laser fields using the quadratic anharmonic Lie algebraic hamiltonian of diatomic molecule

CHEMICAL PHYSICS, 271(1-2), 71–78.