Research Cluster for Innovation

Wako, Japan

Research Cluster for Innovation

Wako, Japan
SEARCH FILTERS
Time filter
Source Type

Wakabayashi M.,Tokyo Institute of Technology | Yokojima S.,Tokyo University of Pharmacy and Life Science | Fukaminato T.,Hokkaido University | Ogata K.,Research Cluster for Innovation | Nakamura S.,Research Cluster for Innovation
AIP Conference Proceedings | Year: 2013

Some experimental results of chiroptical response of single molecule have already reported. In those experiments, dissymmetry parameter, g was used as an indicator of the relative circular dichroism intensity. The parameter for individual molecules was measured. For the purpose of giving an interpretation or explanation to the experimental result, the dissymmetry parameter is formulated on the basis of Fermi's golden rule. Subsequently, the value of individual molecules is evaluated as a function of the direction of light propagation to the orientationary fixed molecules. The ground and excited wavefunction of electrons in the molecule and transition moments needed are culculated using the density functional theory. © 2013 AIP Publishing LLC.


Nakata H.,Tokyo Institute of Technology | Nakata H.,Research Cluster for Innovation | Fedorov D.G.,Japan National Institute of Advanced Industrial Science and Technology | Yokojima S.,Research Cluster for Innovation | And 3 more authors.
Theoretical Chemistry Accounts | Year: 2014

The analytic energy gradient for the point charge approximation of the embedding potential is derived in the framework of unrestricted Hartree-Fock based on the fragment molecular orbital method (FMO). For this goal, we derive the necessary coupled-perturbed unrestricted Hartree-Fock equations, describing the response terms arising from the use of embedding atomic charges in dimer calculations. By a comparison to numerical gradients and with the aid of molecular dynamics, we show that the gradients have a high accuracy. A speed-up of the factor 7.3 is obtained for the largest system, when approximated potentials are used relative to the exact two-electron embedding. We apply the FMO method to polymer radicals and show that it has satisfactory accuracy in reproducing the geometries and energies of polymer radical reactions. © Springer-Verlag Berlin Heidelberg 2014.


Nakata H.,Tokyo Institute of Technology | Nakata H.,Research Cluster for Innovation | Nakata H.,Japan Society for the Promotion of Science | Fedorov D.G.,Japan National Institute of Advanced Industrial Science and Technology | And 4 more authors.
Journal of Chemical Theory and Computation | Year: 2014

We developed an approach to calculate normal Raman activities based on the fragment molecular orbital method. For this purpose, we derived the FMO gradient and coupled-perturbed Hartree-Fock equations in the presence of the static electric field. The accuracy is evaluated in comparison with full ab initio calculations for a set of closed-shell and radical systems. We applied the method to calculate Raman and IR spectra of a polystyrene oligomer and crambin (PDB: 1CRN) and performed an assignment of peaks based on localized normal modes. The computational timings demonstrate the efficiency of the method. © 2014 American Chemical Society.


PubMed | Japan National Institute of Advanced Industrial Science and Technology, Research Cluster for Innovation, Kobe University and Tokyo Institute of Technology
Type: Journal Article | Journal: Journal of chemical theory and computation | Year: 2015

We developed an approach to calculate normal Raman activities based on the fragment molecular orbital method. For this purpose, we derived the FMO gradient and coupled-perturbed Hartree-Fock equations in the presence of the static electric field. The accuracy is evaluated in comparison with full ab initio calculations for a set of closed-shell and radical systems. We applied the method to calculate Raman and IR spectra of a polystyrene oligomer and crambin (PDB: 1CRN ) and performed an assignment of peaks based on localized normal modes. The computational timings demonstrate the efficiency of the method.

Loading Research Cluster for Innovation collaborators
Loading Research Cluster for Innovation collaborators