orbital相关论文
With the rapid development of femtosecond lasers, the generation and application of optical vortices have been extended ......
We explore effects of orbital relaxation on Kohn-Sham frontier orbital energies in density functional theory by using a ......
Psychedelic is one of psychoac⁃tive drug substances which leads to abnormali⁃ties in thinking,mood and sensory percept......
Orbital Floor Fractures: Epidemiological, Clinical and Therapeutical Study at Sylvanus Olympio Unive
<strong>Introduction:</strong> Orbital floor fractures are a significant pathology among maxillofacial injuries. They ca......
Updating the Historical Perspective of the Interaction of Gravitational Field and Orbit in Sun-Plane
Studying the two famous old problems that why the moon can move around the Sun and why the orbit of the Moon around the ......
Ocular metastasis is an uncommon occurrence that usually has a poor prognosis. The most frequent causes of intraocular m......
Oxygenations are highly exergonic, yet combustion of organic matter is not spontaneous in an atmosphere that is 21% O<su......
A rovibrational model,including anharmonic,centrifugal,and Coriolis corrections,is used to calculate π,K,N,and ∑ orbit......
Co3Sn2S2has attracted a lot of attention for its multiple novel physical properties,including topological nontrivial sur......
BACKGROUND Aggressive malignant primary orbital tumors are extremely rare in newborns.The current cases further clarify ......
A design of novel photonic crystal fiber with low and flattened dispersion for supporting 84 orbital
Abstract:A dual-guided photonic crystal fiber(PCF) with low and flattened dispersion is designed, which can support a la......
Measuring the orbital angular momentum(OAM)of vortex beams,including the magnitude and the sign,has great application pr......
Therapeutic difference between orbital decompression and glucocorticoids administration as the first
To assess all available data to compare the efficacy of glucocorticoids treatment and orbital decompression for dysthyro......
We investigate the Hall effects of quadratic band crossing(QBC) fermions in a square optical lattice with spin–orbit co......
Shared aperture metasurface antenna for electromagnetic vortices generation with different topologic
Vortex beams carrying orbital angular momentum(OAM)have aroused great interest of both scientific and engineering commun......
<正> 4-iodophenoxyacetic acid （IC6H4OCH2COOH） is a plant growth control agent. It has been shown that strong O—H… O hydr......
<正> The classification of the lanthanides has long been disputed. Recently, S. P. Sinha found that the total orbital an......
<正> Annulenes are monocyclic conjugated polyenes with alternating single and double bonds. The π-electron current, cop......
TOPOLOGICAL REPRESENTATION OF BOND ORDER AND FRONTIER CHARGE DENSITY DISTRIBUTION OF CONJUGATED POLY
<正> Ⅰ. INTRODUCTION In this paper, fróm the molecular orbital graphical theory we have derived the closed formula......
From the wave equation of a generalized beam the orbital angular momentum is studied. It is shown that the orbital angul......
Halide anions X-are known to show a decreasing proton affinity(PA),as X descends in the periodic table along series F,Cl......
The geometries and bonding characteristics of the first-row transition-metal carbene cations MCH<sub>2</sub><sup>+</sup>......
The deep sea records from the ODP Sites 1143 and 1144 in the northern and southern South China Sea (SCS), including fora......
Responses of foraminiferal isotopic variations at ODP Site 1143 in the southern South China Sea to o
The foraminiferal δ18O and δ13C records for the past 5 Ma at ODP Site 1143 reveal the linear responses of the Plio-Ple......
The iron abundance gradient in the Galactic disk provides fundamental constraints on the chemical evolution of this impo......
Theoretical Study of Kinetics and Thermodynamics of Hetero Diels-Alder Reaction of Thiazole and Isot
DFT methods have been used to study the hetero Diels-Alder reaction of thiazole and isothiazole with thiophen-2,5-dione.......
The orbital characters of low-energy electronic structure in iron-chalcogenide superconductor K_xFe_
The newly discovered iron-chalcogenide superconductorKxFe2ySe2exhibits a distinct electronic structure from other iron-b......
In this paper,the density functional theory has been used to perform a comparative theoretical study of water monomer,di......
The lowest-energy structures and properties of neutral nickel clusters Nin(n=31―35) were studied by a combination metho......
The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt 6 (M=Sc, Ti, V, Cr, ......
Theoretical Studies on Structural and Spectroscopic Properties of Photoelectrochemical Cell Rutheniu
A series of dye molecules was designed theoretically.Particularly,azoles and their derivatives were chosen as the modify......
The mechanism of VO2+ + H2 reaction in the gas phase was investigated by using density functional theory (DFT) at the CC......
Theoretical characterization of single-electron iodine-bond weak interactions in CH_3…I-Y(Y=BH_2,H,C
Iodine-involved single-electron halogen bonds (SEXBs) weak interactions in the systems of CH3···I-Y(Y = BH2, H, CH3, ......
Based on the first-principle calculations for 3D Hofmann-like spin-crossover (SCO) compound [Fe(C4H4N2){Pt(CN)4}], the d......
High stability of the goldalloy fullerenes:A density functional theory investigation of M_(12)@Au_(2
Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have po......
A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using......
A new solid polymer electrolyte PEO20-LiTf-Urea1.5 was prepared by solution casting technique. The energy of frontier or......
Charge transport properties of F, OH, OCH3, SH and SCH3-substituted tetra- benz[a,c,h,j]- anthracene derivative molecule......
With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) co......
Study on the Mechanisms for Baeyer-Villiger Oxidation of Cyclohexanone with Hydrogen Peroxide in Dif
The green and effective Baeyer-Villiger oxidation reaction of cyclohexanone for preparing ε-caprolactone is of particul......
用非限制性密度泛函方法UBP86泛函结合def2-TZVP基组获得了Ni2～6团簇的几何结构并用ELF(ElectronLocalized Function)和LOL(Localiz......
Coupling reaction mechanism of 2-(2-bromo-4-fluorophenyl)-1-cyclohexen-1-yl trifluoromethane-sulfona
The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-(2-bromo-4-fluoro-phenyl)-1-cyclohexen......
Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structu
Quantum chemical calculations are performed to investigate the equilibrium C-COOH bond distances and the bond dissociati......
Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of MoS......
New Solution Method of Pi-Orbital Axis Vector and Its Applications in Fullerenes and Carbon Nanotube
A new solution method to perform the pi-orbital axis vector analysis was developed in this paper. The model of circular ......
The structures of the complexes generated by hexamethylenetetramine and nitric acid have been fully optimized by B3LYP m......
Structures, stabilities, and electronic properties of F-doped Si_n(n= 1~12) clusters: Density functi
The geometries, stabilities, and electronic properties of FSin(n = 1 ~ 12) clusters are systematically investigated by u......
Orbital responses to methyl sites in C_nH_(2n+2) (n=1-6) are studied by B3LYP/TZVP based on the most stable geometries u......
Electron density distributions of 2-aminoethanol (2AE) and 2-amino-1-propanol (2AP) are calculated in both the coordinat......
Theoretical study of the effects of different substituents of tetrathiafulvalene derivatives on char
Density functional theory calculations were carried out to investigate the charge transfer of four tetrathiafulvalene de......
