화학공학소재연구정보센터
검색결과 : 153건
No. Article
31 Determination of distributed polarizabilities from a statistical analysis of induction energies
Dehez F, Soetens JC, Chipot C, Angyan JG, Millot C
Journal of Physical Chemistry A, 104(6), 1293, 2000
32 Structures, vibrational frequencies, and normal modes of substituted azo dyes: Infrared, Raman, and density functional calculations
Biswas N, Umapathy S
Journal of Physical Chemistry A, 104(12), 2734, 2000
33 Polarizable model potential function for ion-methanol systems
Nakagawa S
Journal of Physical Chemistry A, 104(22), 5281, 2000
34 Free energies of solvation with quantum mechanical interaction energies from classical mechanical simulations
Wood RH, Yezdimer EM, Sakane S, Barriocanal JA, Doren DJ
Journal of Chemical Physics, 110(3), 1329, 1999
35 Effect of uniform electric field on homogeneous vapor-liquid nucleation and phase equilibria. II. Extended simple point charge model water
Gao GT, Oh KJ, Zeng XC
Journal of Chemical Physics, 110(5), 2533, 1999
36 Density functional calculation of structure and vibrational spectra of polyenes
Schettino V, Gervasio FL, Cardini G, Salvi PR
Journal of Chemical Physics, 110(6), 3241, 1999
37 Reversible molecular dynamics for rigid bodies and hybrid Monte Carlo
Matubayasi N, Nakahara M
Journal of Chemical Physics, 110(7), 3291, 1999
38 Determination of a methane intermolecular potential model for use in molecular simulations from ab initio calculations
Rowley RL, Pakkanen T
Journal of Chemical Physics, 110(7), 3368, 1999
39 Vibrational spectroscopic study of a series of alpha,alpha '-diethyl end-capped oligothiophenes with different chain lengths in the neutral state
Casado J, Hotta S, Hernandez V, Navarrete JTL
Journal of Physical Chemistry A, 103(7), 816, 1999
40 Dissociation energies and kinetics of aminopyrimidinium radicals by ab initio and density functional theory
Turecek F, Wolken JK
Journal of Physical Chemistry A, 103(12), 1905, 1999