Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Yasuyo Shimodo"'
Publikováno v:
Theoretical Chemistry Accounts. 130:807-813
The charge transfer property of the 9,10-diphenylanthracene (DPA) single-crystal system was investigated by density functional calculations. The hole mobility of DPA was predicted according to a hopping mechanism and compared with that of two standar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aaa4ed1480f8c4c44ab07b6d482762f9
https://doi.org/10.1007/s00214-011-1042-5
https://doi.org/10.1007/s00214-011-1042-5
Publikováno v:
Chemical Physics Letters. 511:219-223
In this work, we explore the validity of the application of the constrained density functional theory (CDFT) to the study of intramolecular charge transfer reactions. Accordingly, we carry out single-point calculation using CDFT and MRMP2 at each poi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4db4a3b1cbb32f56f41ea74a0f994a4e
https://doi.org/10.1016/j.cplett.2011.06.064
https://doi.org/10.1016/j.cplett.2011.06.064
Publikováno v:
Physical chemistry chemical physics : PCCP. 17(32)
Poly-paraphenylenevinylene (PPV), a material used in organic light-emitting diodes (OLEDs), for which improving the efficiency is an important issue. In general, the molecular orientations of organic compounds in the crystal form are an essential fac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47ba68331beb68ae07437fbb7c41cc28
https://pubmed.ncbi.nlm.nih.gov/26214264
https://pubmed.ncbi.nlm.nih.gov/26214264
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 770:163-168
Fragment molecular orbital (FMO) method gives a powerful tool to investigate electronic structures for biological substances, and ABINIT-MP program has been developed to implement ab initio FMO calculations effectively. We introduced DFT code into AB
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9827ce3d358b20ac5e0026c797e2c73
https://doi.org/10.1016/j.theochem.2006.05.056
https://doi.org/10.1016/j.theochem.2006.05.056
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 722:169-183
The Liu–Parr–Nagy (LPN) analysis was applied to the spin density at a nucleus ρs(0), for the first row atoms from carbon to fluorine and the diatomic hydrides, CH, NH, and OH. The LPN ρs(0) values for these radicals, were obtained with ab initi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3e19ab9b3c71e018d8d0ac694033868
https://doi.org/10.1016/j.theochem.2004.10.074
https://doi.org/10.1016/j.theochem.2004.10.074
Publikováno v:
Chemical Physics Letters. 397:462-468
The Liu–Parr–Nagy identity was applied to the DFT calculations of the spin densities for the NH radical with several exchange-correlation functional sets. The LPN spin density analyses give the important information to understand the differences
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7d5f243739ecae013c2f601f5faba10
https://doi.org/10.1016/j.cplett.2004.08.140
https://doi.org/10.1016/j.cplett.2004.08.140
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 617:47-52
Hyperfine coupling constants (hfcc's) of H2O+, CH3, NH2, allyl, NO2, HCO, CH2CH, H2CN and H2CO+ radicals were calculated with Density functional theory using Becke97-type exchange correlation functionals, B97, B97-1 and HCTH. These functionals gave t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::658905a2684495f49696fb6d0ec1d695
https://doi.org/10.1016/s0166-1280(02)00399-8
https://doi.org/10.1016/s0166-1280(02)00399-8