Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Mahito Chiba"'
Publikováno v:
Journal of the Physical Society of Japan. 92
For searching a new chemical material which satisfies the target characteristic value, for example emission wavelength, many cut and trial of experiments/calculations are required since the chemical space is astronomically large (organic molecules ge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d793e60bfd7290ab2da3bc59a035ada9
https://doi.org/10.7566/jpsj.92.023001
https://doi.org/10.7566/jpsj.92.023001
Publikováno v:
ECS Transactions. 33:105-114
Quantum calculations to determine the elementary reaction rates of oxygen reduction reaction (ORR) on platinum surface, the Dynamic Monte Carlo simulation on {111} and {100} facets, and the geometrical statistics of the numbers of the atoms on the fa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d444485bee0d1855a047fab74978e55
https://doi.org/10.1149/1.3484507
https://doi.org/10.1149/1.3484507
Publikováno v:
Chemical Physics Letters. 474:227-232
The energy gradient method is introduced to the fragment molecular orbital based time-dependent density functional theory (FMO-TDDFT), which we have recently developed to calculate excitation energies of large systems by dividing them into fragments.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79aaeb098dafa2d773e2174916171759
https://doi.org/10.1016/j.cplett.2009.04.057
https://doi.org/10.1016/j.cplett.2009.04.057
Autor:
Satoshi Takeuchi, Takao Tsuneda, Mahito Chiba, Sanford Ruhman, Tetsuya Taketsugu, Tahei Tahara
Publikováno v:
Science. 322:1073-1077
Understanding a chemical reaction ultimately requires the knowledge of how each atom in the reactants moves during product formation. Such knowledge is seldom complete and is often limited to an oversimplified reaction coordinate that neglects global
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14b26a25519145f307d0f22a63ca2b95
https://doi.org/10.1126/science.1160902
https://doi.org/10.1126/science.1160902
Publikováno v:
Chemical Physics Letters. 444:346-350
Time-dependent density functional theory (TDDFT) is combined with the multilayer fragment molecular orbital (FMO) method. The excitation energies of the system are estimated from those of its small active part, whereas the remaining part is described
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78000e68d443f4f6ced8ca3c6879ff01
https://doi.org/10.1016/j.cplett.2007.07.034
https://doi.org/10.1016/j.cplett.2007.07.034
Publikováno v:
Chemical Physics Letters. 420:391-396
A state-specific scheme for time-dependent density functional theory (SS-TDDFT) based on the Davidson algorithm is presented. SS-TDDFT is a method devised for speeding up TDDFT calculations by screening transitions that contribute to a specific excit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da36ae995a8756d9eae009a63aa6cedb
https://doi.org/10.1016/j.cplett.2006.01.015
https://doi.org/10.1016/j.cplett.2006.01.015
Publikováno v:
The Fragment Molecular Orbital Method ISBN: 9781420078480
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e375df1ffe5b9afb5732c48d82150455
https://doi.org/10.1201/9781420078497.ch5
https://doi.org/10.1201/9781420078497.ch5
Autor:
Takao Tsuneda, Tetsuya Taketsugu, Satoshi Takeuchi, Sanford Ruhman, Tahei Tahara, Mahito Chiba
Publikováno v:
Springer Series in Chemical Physics ISBN: 9783540959458
We studied the vibrational structure of reactive S1 cis-stilbene through wavepacket motions generated impulsively at various delay-times. They showed gradual frequency downshift, demonstrating highly anharmonic nature of the excited-state potential a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c87844a5d6705b9803e321bed13a510a
https://doi.org/10.1007/978-3-540-95946-5_99
https://doi.org/10.1007/978-3-540-95946-5_99
Publikováno v:
The journal of physical chemistry. A. 112(43)
Quinacridones (QAs) are organic hydrogen-bonded pigments, which are yellow in solution and become reddish to violet in solid phase depending on the crystal structure. We have carried out regular and fragment molecular orbital (FMO) based time-depende
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58905951246404711ff012bb34a9576a
https://pubmed.ncbi.nlm.nih.gov/18834085
https://pubmed.ncbi.nlm.nih.gov/18834085
Publikováno v:
Journal of computational chemistry. 29(16)
The polarizable continuum model (PCM) for describing the solvent effect was combined with the fragment molecular orbital-based time-dependent density functional theory (TDDFT). Several levels of the many-body expansion were implemented, and the impor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e77ac2f7fdb3c3d15741c2c7bd4a041
https://pubmed.ncbi.nlm.nih.gov/18484637
https://pubmed.ncbi.nlm.nih.gov/18484637