JOURNAL OF PHYSICAL CHEMISTRY B 110(9) 4247-4255 2006年3月 [査読有り]
We report a theoretical study for the conformational switching of molecules on Au(111) surface in the presence of an applied electric field. Ab initio calculations for N-(2-mercaptoethyl)benzamide indicate that this molecule, when adsorbed, can ex...
Physical Review B - Condensed Matter and Materials Physics 72(9) 2005年9月 [査読有り]
We present a theoretical study on optically controlled spin alignment in purely organic molecules. A quantum electron-spin model is applied to simulate molecular systems, in which localized spin densities on radical groups are coupled with a π-con...
P Huai   Y Shimoi   S Abe   
PHYSICAL REVIEW B 72(9) 94413 2005年9月 [査読有り]
We present a theoretical study on optically controlled spin alignment in purely organic molecules. A quantum electron-spin model is applied to simulate molecular systems, in which localized spin densities on radical groups are coupled with a pi-co...
HA Ping   Y Shimoi   S Abe   
JOURNAL OF CHEMICAL PHYSICS 122(24) 244324 2005年6月 [査読有り]
The mechanism of charge-induced high spin is studied in pi-conjugated molecules by means of a model-Hamiltonian approach. Intersite Coulomb interactions are taken into account in a pi-conjugated moiety, which is coupled with two localized spins th...
Biosensors and Bioelectronics 20(7) 1452-1457 2005年1月 [査読有り]
The performance of a molecular sensor for detecting nucleic acid base was studied by molecular orbital calculations of model compounds. The model compounds consist of a detecting unit (pyridine derivative), a conducting unit (benzene) and a connec...