Keywords: Trifluoroacetic acid; Photodegradation; CASPT2; Intersystem crossing;
مقالات ISI (ترجمه نشده)
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Keywords: Internal conversion; Intersystem crossing; Nonadiabatic molecular dynamics; CASSCF; CASPT2; Oxazoles;
Keywords: CASSCF; CASPT2; Photodissociation; Phenylperoxyl radical;
Keywords: Excited states; Photochemistry; Light-harvesting molecules; CASPT2; Dye-sensitised solar cells;
Keywords: Excited states; Theoretical spectroscopy; Ordered water; CASPT2; Ï-Stacked water;
Keywords: Photolysis; H2O2; CASPT2
Keywords: ADC(2); CASPT2; Nonadiabatic dynamics; Trajectory surface hopping; Microsolvation
Computational study on the O- and Cl-loss dissociations of ClOO
Keywords: Chloroperoxy radical; Dissociation; CASPT2;
Thermal decomposition of oxetan-2-one molecule in the light of DFT and CASPT2 modelling
Keywords: Oxetan-2-one; Pyrolysis; Molecular modelling; DFT; CASPT2; VEZXCJBBBCKRPI-UHFFFAOYSA-N; CNQQOBYZLPTRFU-UHFFFAOYSA-N; GGCJLWBMJYGIRE-UHFFFAOYSA-N; XBDQKXXYIPTUBI-UHFFFAOYSA-N; KNNPTLFTAWALOI-UHFFFAOYSA-N;
Observation of H displacement and H2 elimination channels in the reaction of O(3P) with 1-butene from crossed beams and theoretical studies
Keywords: Reaction dynamics of O-atoms with 1-butene; Crossed molecular beams; Intersystem crossing; CASPT2; C4H8O potential energy surface;
Electronic and structural properties of Cob(I)alamin: Ramifications for B12-dependent processes
Keywords: CNCbl; cyanocobalamin; AdoCbl; adenosylcobalamin; MeCbl; methylcobalamin; CoIIICbl; cob(III)alamin; CoIICbl; cob(II)alamin; CoICbl; cob(I)alamin; MetH; methionine synthase; CoFeSP; corrinoid/Fe-S protein; MtaBC; methanol-cobalamin methyltransferase; Im; i
H-abstraction mechanisms in oxidation reaction of methane and hydrogen: A CASPT2 study
Keywords: H-abstraction; Methane; CASPT2; C–H activation; Transition state
A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He
Keywords: Emission spectrum; Alkali probes; Helium environment; CASPT2; Cluster model;
Electronic states of the m-C6H4Cl2+ ion studied using multiconfiguration second-order perturbation theory
Keywords: CASPT2; Electronic states; Excitation energies; Geometries;
SORCI for photochemical and thermal reaction paths: A benchmark study
Keywords: 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
The coordination chemistry and magnetism of some 3d-4f and 4f amino-polyalcohol compounds
Keywords: tacn; 1,4,7-triazacyclononane; bmhH2; 1,2-bis(2-hydroxy-3-methoxybenzylidene)hydrazone; mshH; 3-methoxysalicylaldehyde hydrazone; 4-Me-py; 4-methyl-pyridine; chpH; 6-chloro-2-hydroxy-pyridine; acacH; acetylacetone; ÎTAD; adiabatic temperature change; a.c
Theoretical prediction on low-lying states of HAlP and HPAl radicals
Keywords: HAlP; HPAl; CASSCF; CASPT2; CCSD(T);
Benzylidene-oxazolones as photoswitches: photochemistry and theoretical calculations
Keywords: Molecular switches; Photochemistry; CASPT2; Fluorescence; Oxazolones;
Importance of a low-lying nπ*-state in the photo-isomerisation reaction of Z-methylfurylfulgide
Keywords: CASSCF; CASPT2; Multi-reference; Excited states; Photoswitches
Theoretical studies on structures and electronic spectra of linear free radicals CnH (n = 5–12)
Keywords: CnH (n = 5–12); B3LYP; Incremental binding energy; CASPT2; Vertical excitation energy
Computational study on fluoride recognition by an urea-activated phthalimide chemosensor
Keywords: CASPT2; CASSCF; Chemosensors; Ion recognition; Photochemistry;
Theoretical studies on structures and electronic spectra of linear HCnN+ (n = 2-14)
Keywords: Linear HCnN+ (n = 2-14); B3LYP; CASPT2; Incremental binding energy; Vertical excitation energy;
On the mechanism of the photocyclization of azadienes
Keywords: CASPT2; CASSCF; Quinolines; Photochemistry; Reaction mechanism;
An extensive methodological theoretical study of the kinetics of the benzylperoxy radical isomerization
Keywords: Benzylperoxy radical; Isomerization; CASPT2; Rate constant; Kinetics;
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
Keywords: Multiple metal–metal bonds; CASSCF; CASPT2; NBO
Isomerization barriers in bis(4H-thiopyran) and in bithioxanthenes
Keywords: Bis(4H-thiopyrans); Bithioxanthene; Barriers; B3LYP; CASSCF; CASPT2;
Theoretical study of lanthanide mono cation-mediated C-F bond activation
Keywords: Lanthanide mono-cation; C-F bond activation; Reaction mechanism; Harpoon-like mechanism; Insertion-elimination mechanism; Intrinsic reaction coordinate; DFT; CASPT2;
Theoretical studies on the low-lying electronic states of the diazomethyl (HCNN) radical and its ions
Keywords: The HCNN radical; The excited state; CASSCF; CASPT2;
A Jahn-Teller analysis of K3 and Rb3 in the electronic states 12Eâ² and 12Eâ³
Keywords: Ab initio calculations; CASSCF; MULTI; CASPT2; RS2C; Potassium; Rubidium; Alkali trimer; Jahn-Teller; Anharmonicity; Spin-orbit;
Electronic spectra of the linear magnesium-containing carbon chains MgC2nH (n = 1-5): A CASPT2 study
Keywords: MgC2nH (n = 1-5); CASPT2; Vertical excitation energy; Linear size dependence; Dissociation energy;
On the electronic structure of a dianion, a radical anion, and a neutral biradical (HB)11CCCC(BH)11 carborane dimer
Keywords: (Bi)radical; Carborane; DFT; CASPT2; Triplet; Molecular architecture;
Modeling hole transfer in DNA: Low-lying excited states of oxidized cytosine homodimer and cytosine-adenine heterodimer
Keywords: DNA; Charge transfer; Excimer; Charge migration; CASPT2;
Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: The Fs+(OH)− center on MgO(100) surface
Keywords: 61.72.Ji; 68.47.Gh; 74.25.Gz; 76.30.MiF center; Optical transition; MgO; Surface; DFT; CASPT2
CASPT2 study on electronic states of the dichlorodifluoromethane cation
Keywords: CASSCF; CASPT2; CF2Cl2+; Electronic states;
Theoretical calculations for cobaltoporphyrin with nitric oxide as axial ligand
Keywords: Cobaltoporphyrin; Nitric oxide; Ï-cation radical; DFT; CASPT2;
The role of Ag(I) ions in the electronic spectroscopy of adenine–cytosine mispairs: A MS-CASPT2 theoretical study
Keywords: DNA; Adenine; Cytosine; Silver; Excited states; CASPT2; TD-DFT
CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon chain anions C4Oâ, C4Sâ and C4Seâ
Keywords: C4Oâ, C4Sâ and C4Seâ; CASPT2; Electronic spectra; Electron detachment energies;
Theoretical study on the electronic absorption spectra of C3Cl and its ions
Keywords: C3Cl; Ion; Vertical excitation energy; Vertical emission energy; CASPT2;
Theoretical Study on the Electronic Spectra of cis-HOOOH and trans-HOOOH
Keywords: DFT; CASPT2; HOOOH; Transition state; Electronic spectra;
A butterfly like motion as a clue to the photophysics of thioxanthone
Keywords: Thioxanthone; Absorption spectrum; CASPT2; Ground state structure
Ab initio study of the magnetic coupling in oxalato-bridged dinuclear Ni(II) complexes
Keywords: Magnetic coupling; DDCI; CASPT2; Oxalato; Electronegativity;
Theoretical study of low-lying states in phosphorus-containing carbon chains PC2nP
Keywords: PC2nP; TD-DFT; CASPT2; Excited states; Ionization energy;
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods
Keywords: Hemoglobin; O2 binding; CASPT2; Density functional theory;