Keywords: تعویض طول باند; Quinodicarbocyanine; Gamma cyclodextrin; Fragment molecular orbital; Soliton; Pseudorotaxane; Bond length alternation;
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Boron-containing radical species
Keywords: تعویض طول باند; Arf; 3,5-di(trifluoromethyl)phenyl; BLA; bond length alternation; cAAC; cyclic (alkyl)(amino)carbene; Cp; η5-cyclopentadienyl; Cp*; η5-pentamethylcyclopentadienyl; CS; closed-shell singlet; CV; cyclic voltammetry; DFT; density functional theory; Dipp; 2
Ferrocene chromophores continue to inspire. Fine-tuning and switching of the second-order nonlinear optical response
Keywords: تعویض طول باند; A; acceptor; Az+; azulenylium; BINOL; 1,1â²-bi-2-naphthol; BLA; bond length alternation; BODIPY; 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; CNS; cyanostilbene; Cp; cyclopentadiene; CPCM; Cossi and Barone's conductor like polarisable continuum model; C
SORCI for photochemical and thermal reaction paths: A benchmark study
Keywords: تعویض طول باند; CI; configuration interaction; DDCI; difference-dedicated configuration interaction; SORCI; Spectroscopy ORiented Configuration Interaction; CASSCF; complete active space self-consistent field; CASPT2; complete active space second order perturbation theor
TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin
Keywords: تعویض طول باند; Time-dependent density functional theory; TD-DFT; Xanthophyll; Vibrational broadening; Bond length alternation; DFT configuration interaction; DFT-CI; DFT/MRCI; Violaxanthin; Zeaxanthin; Solvent effect;
Electronic transitions in a series of 2-azaazulene polymethine dyes with different Ï-conjugation lengths
Keywords: تعویض طول باند; Polymethine; 2-Azaazulenes; Ï-Conjugated chain; Terminal groups; Symmetry breaking; Wave of charge; Bond length alternation; Quantum chemical calculations; Localized and delocalized molecular orbitals;
Bond alternation in infinite periodic polyacetylene: Dynamical treatment of the anharmonic potential
Keywords: تعویض طول باند; Zero-point level; Polyacetylene structure; Bond length alternation; Peierls' instability;
On the applicability of the molecular dynamics SCC-DFTB treatment on optical spectra simulations for thiophene and phenyl containing oligomers
Keywords: تعویض طول باند; Optical spectra simulations; Spectra broadening; Energy barrier; Bond length alternation;
On the geometrical structure and spectral properties of pyrene monomer and sterically constrained intramolecular pyrene dimers
Keywords: تعویض طول باند; Huang-Rhys factors; Excited state; TD-DFT; B3LYP; RI-CC2; Ab initio; Bond Length Alternation;
From linear quaterthiophene to sulflower: A comparative theoretical study
Keywords: تعویض طول باند; Oligothiophenes; Oligothienoacenes; Sulflower; Aromatic/quinoid; Bond length alternation; DFT calculations;
Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers
Keywords: تعویض طول باند; Polysilaacetylene oligomers; First hyperpolarizability; Substituting effect; Push-pull system; Bond length alternation;
Comparison of theoretical approaches for computing the bond length alternation of polymethineimine
Keywords: تعویض طول باند; DFT; Bond length alternation; Conjugated polymers; Polymethineimine;
Assessment of density-functional models for organic molecular semiconductors: The role of Hartree-Fock exchange in charge-transfer processes
Keywords: تعویض طول باند; 31.15.Ew; 71.38.âk; 72.80.Le; Density-functional theory; Hartree-Fock exchange; Conjugated molecules; Oligoacenes; Reorganization energy; Oligoenes; Bond length alternation;
Highly polarized dithiafulvenes: synthesis and nonlinear optical properties
Keywords: تعویض طول باند; Dithiafulvenes; Proaromaticity; Nonlinear optics; Bond length alternation;