Материалов:
1 005 012

Репозиториев:
30

Авторов:
596 024

По вашему запросу найдено документов: 22438

Страница 1 из 2244

Stability of dibromo-dipyrromethene complexes coordinated with B, Zn, and Cd in solutions of various acidities
Aksenova, Yulia V., Pomogaev, Vladimir A.
the TD-DFT theory with the B3LYP functional and the composite def2-SVP/def2-TZVP/def2-TZVPP_ECP basis
The effect of cyano-containing acceptor moieties on the photoisomerisation mechanisms and UV/vis spectra of azochromophores with switchable nonlinear optical activity
Balakina M.Y., Shalin N.I., Sharipova A.V., Fominykh O.D.
of isomeric forms of AAB-DCV and AAB-TCV are calculated by TD-DFT in chloroform at CAM-B3LYP/PCM//def2-TZVP
Synthesis, crystal structures and luminescent properties of the copper(I) pyrazolonate complexes
Bochkarev L., Bariniva Y., Ilicheva A., Ketkov S., Baranov E., Ilichev V., Yakhvarov D.
at 445-450 and 485-488 nm which were assigned to transitions from the S1 and T1 states. DFT and TD DFT
Synthesis, crystal structures and luminescent properties of the copper(I) pyrazolonate complexes
Bochkarev L., Bariniva Y., Ilicheva A., Ketkov S., Baranov E., Ilichev V., Yakhvarov D.
at 445-450 and 485-488 nm which were assigned to transitions from the S1 and T1 states. DFT and TD DFT
Synthesis, structure, photo- and electroluminescent properties of bis{(4-methyl-N-[2-[(E)-2-pyridyliminomethyl]phenyl)]benzenesulfonamide}zinc(II)
Burlov A.S., Mal'tsev E.I., Vlasenko V.G., Garnovskii D.A., Dmitriev A.V., Lypenko D.A., Vannikov A.V., Dorovatovskii P.V., Lazarensko V.A., Zubavichus Y.V., Khrustalev V.N.
was characterized by single-crystal X-ray diffraction study. Time-dependent density functional theory calculations
Quasi-aromatic Möbius Metal Chelates
Mahmoudi G., Afkhami F.A., Castiñeiras A., García-Santos I., Gurbanov A., Zubkov F.I., Mitoraj M.P., Kukułka M., Sagan F., Szczepanik D.W., Konyaeva I.A., Safin D.A.
reflectance spectroscopy as well as molecular and periodic DFT/TD-DFT calculations. The DFT-based ETS
Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra
Minisini B., Messager G., Piyanzina I., Delorme N., Bardeau J.
functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained
DFT Calculations of IR Spectra of Phthalocyanine, Zn-Phthalocyanine and its Deuterated Derivatives
Gladkova, L. L., Gromak, V. V., Solovyov, K. N.
DFT Calculations of IR Spectra of Phthalocyanine, Zn-Phthalocyanine and its Deuterated Derivatives
Spectral and quantum chemical study of tautomeric and ion transformations of 2-(2-(2-hydroxy-5-sulfamoylphenyl)- hydrazono)-3-oxo-N-phenylbutanamide
Vu A.T., Ryabov M.A., Kovalchukova O.V., Gusarov D.S.
(form a) to the dianion form (form b’’) at 92 nm obtained by TD-DFT. The calculated results
The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for alpha- and beta-subunits in deoxyhemoglobin and for deoxymyoglobin
Yuryeva, E. I., Oshtrakh, M. I.
Quantum chemical calculations of the iron electron structure and (57)Fe quadrupole splitting were

Страница 1 из 2244

Фасеты

Новости проекта

Новости

Партнеры

КФУ
ТГУ
Elpub
СФУ
Webpublishers

Индексация

BASE
WorldCat
OpenAIRE
EDS
core