화학공학소재연구정보센터
검색결과 : 217건
No. Article
1 Experimental electron density analysis of Mn-2(CO)(10): Metal-metal and metal-ligand bond characterization
Bianchi R, Gervasio G, Marabello D
Inorganic Chemistry, 39(11), 2360, 2000
2 Closely approximating second-order Moller-Plesset perturbation theory with a local triatomics in molecules model
Lee MS, Maslen PE, Head-Gordon M
Journal of Chemical Physics, 112(8), 3592, 2000
3 Raman and infrared spectra, conformational stability, barriers to internal rotation, normal coordinate analysis, vibrational assignment, and ab initio calculations of 3,3-difluoropropene
Durig JR, Yu ZH, Guirgis GA
Journal of Physical Chemistry A, 104(4), 741, 2000
4 Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations
Jousse F, Auerbach SM, Vercauteren DP
Journal of Physical Chemistry B, 104(10), 2360, 2000
5 Thermodynamical stability of CH3ONO and CH3ONO-: A coupled-cluster and Hartree-Fock-density-functional-theory study
Gutsev GL, Jena P, Bartlett RJ
Journal of Chemical Physics, 110(1), 403, 1999
6 Theoretical study of the double proton transfer in hydrogen-bonded complexes in the gas phase and in solution: Prototropic tautomerization of formamide
Kim Y, Lim S, Kim HJ, Kim Y
Journal of Physical Chemistry A, 103(5), 617, 1999
7 Conformational stability of 3-fluoropropene in rare gas solutions from temperature-dependent FT-IR spectra and ab initio calculations
van der Veken BJ, Herrebout WA, Durig DT, Zhao W, Durig JR
Journal of Physical Chemistry A, 103(13), 1976, 1999
8 Combined ab initio computational and statistical investigation of a model C-H center dot center dot center dot O hydrogen bonded dimer as occurring in 1,4-benzoquinone
van de Bovenkamp J, Matxain JM, van Duijneveldt FB, Steiner T
Journal of Physical Chemistry A, 103(15), 2784, 1999
9 Triplet ground state of 2,5-dimethylene five-member heterocycles
Janicki SZ, Petillo PA
Journal of Physical Chemistry A, 103(15), 2873, 1999
10 Chemical vapor deposition process on the ZSM-5(010) surface as investigated by molecular dynamics
Kubo M, Oumi Y, Takaba H, Chatterjee A, Miyamoto A
Journal of Physical Chemistry B, 103(11), 1876, 1999