화학공학소재연구정보센터
검색결과 : 98건
No. Article
71 "Triplet-excited region" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method
Ma HB, Liu CG, Jiang YS
Journal of Chemical Physics, 120(19), 9316, 2004
72 Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method
Li SH, Ma J, Jiang YS
Journal of Chemical Physics, 118(13), 5736, 2003
73 A density functional theory study on the intramolecular proton transfer in the enzyme carbonic anhydrase
Chen H, Li SH, Jiang YS
Journal of Physical Chemistry A, 107(23), 4652, 2003
74 Effects of substitution on the singlet-triplet energy splittings and ground-state multiplicities of m-phenylene-based diradicals: A density functional theory study
Zhang GB, Li SH, Jiang YS
Journal of Physical Chemistry A, 107(29), 5573, 2003
75 Formation mechanisms and packing structures of alkoxyl and alkyl monolayers on Si(111): Theoretical studies with quantum chemistry and molecular simulation models
Pei Y, Ma J, Jiang YS
Langmuir, 19(18), 7652, 2003
76 Effects of silole content and doping on the electronic structures and excitation energies of silole/thiophene cooligomers
Zhang GL, Ma J, Jiang YS
Macromolecules, 36(6), 2130, 2003
77 An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines
Yang ML, Li SH, Ma J, Jiang YS
Chemical Physics Letters, 354(3-4), 316, 2002
78 Mesoscopic simulation study on phase diagram of the system oil/water/aerosol OT
Yuan SL, Cai ZT, Xu GY, Jiang YS
Chemical Physics Letters, 365(3-4), 347, 2002
79 The valence bond study for benzenoid hydrocarbons of medium to infinite sizes
Gao Y, Liu CG, Jiang YS
Journal of Physical Chemistry A, 106(11), 2592, 2002
80 Electronic structure of thiophene oligomer dications: An alternative interpretation from the spin-unrestricted DFT study
Gao Y, Liu CG, Jiang YS
Journal of Physical Chemistry A, 106(21), 5380, 2002