Keywords: روش های ابتدایی AB; Cubane; Ab initio methods; Chemical kinetics mechanism; Mechanism validation;
مقالات ISI روش های ابتدایی AB (ترجمه نشده)
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Keywords: روش های ابتدایی AB; Surface charge; Electrical double layer; Zeta potential; Electrokinetics; Scanning probe microscopy; Spectroscopy; Molecular dynamics; Ab initio methods;
Electronic structures of endohedral fullerenes with scandium, titanium and iron atoms and metal-carbon clusters
Keywords: روش های ابتدایی AB; Fullerenes; Metallocarbohedrenes; Ab initio methods; Stability; Magnetic ordering;
Keywords: روش های ابتدایی AB; Ab initio methods; Elastic moduli; Intrinsic hardness; Stability analysis; Theoretical strength; Intrinsic brittleness/ductility
Keywords: روش های ابتدایی AB; Three-dimensional protein structure prediction; Structural bioinformatics; Ab initio methods; Knowledge-based methods
Keywords: روش های ابتدایی AB; New linear molecules; Photoluminescence; Electroluminescence; Ab initio methods; Excimers; Exciplexes
Keywords: روش های ابتدایی AB; Vacuum metallurgy; VLE phase diagram; Ab initio methods; Wilson equation
Magnetic states of Ni2MnZ and Ni2CrZ (Zâ¯=â¯Al, As, Bi, Ga, Ge, In, P, Pb, Sb, Si, Sn, Tl) Heusler alloys
Keywords: روش های ابتدایی AB; Heusler alloys; ab initio methods; Martensitic transformations; Magnetic states;
Electronic structure and stability of metal-carbon nanoparticles with Cr, Mn, Fe and W impurities
Keywords: روش های ابتدایی AB; Metallocarbohedrenes; Impurities; Ab initio methods; Molecular structure; Stability; Magnetic ordering;
Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei
Keywords: روش های ابتدایی AB; Nuclear structure; Ab initio methods; Shell model; Models based on group theory;
Influence of oxygen nonstoichiometry and doping with 2p-, 3p-, 6p- and 3d-elements on electronic structure, optical properties and photocatalytic activity of rutile and anatase: Ab initio approaches
Keywords: روش های ابتدایی AB; Electronic structure; Absorption; Photocatalyst; Ab initio methods
Electronic structure of predicted endohedral fullerenes An@C40 (An = Th-Md)
Keywords: روش های ابتدایی AB; Fullerenes; Ab initio methods; Relativistic calculations;
Efficient stochastic generation of special quasirandom structures
Keywords: روش های ابتدایی AB; Special quasirandom structures; Monte Carlo; Alloy theory; Ab initio methods; Disordered state; Solid solution
Modern ab initio approaches and applications in few-nucleon physics with Aâ¥4
Keywords: روش های ابتدایی AB; Ab initio methods; Few-body theories; Nuclear structure; Hadronic reaction; Electroweak reaction;
Rare-earth impurities in gallium nitride: The role of the Hubbard potential
Keywords: روش های ابتدایی AB; GGA + U; Hubbard potential; Rare-earth; Gallium nitride; ab initio Methods
Diastereoselectivity of the α,α-diphenylprolinol trimethylsilyl ether-catalyzed two-component domino reactions: toward cyclohexanes with six stereogenic centers
Keywords: روش های ابتدایی AB; Ab initio methods; Cascade/domino reaction; Density functional theory methods; Diastereoselectivity; Reaction mechanism;
Electronic structure of endohedral fullerenes An@C28 (An = Th - Md)
Keywords: روش های ابتدایی AB; Fullerenes; Ab initio methods; Relativistic calculations;
A new atomistic model for the threading screw dislocation core in wurtzite GaN
Keywords: روش های ابتدایی AB; Dislocations; Core configurations; Gallium nitride; Electronic structure; Ab initio methods
Summation of Parquet diagrams as an ab initio method in nuclear structure calculations
Keywords: روش های ابتدایی AB; Green’s function theory; ab initio methods; nuclear structure
Structural characterization of proteins and complexes using small-angle X-ray solution scattering
Keywords: روش های ابتدایی AB; Small-angle scattering; Solution scattering; Macromolecular structure; Functional complexes; Ab initio methods; Rigid body modeling; Flexible macromolecules;
Introduction of a novel additivity scheme coincidence with homodesmicity concept for (CH)xNy (x + y=6) molecules
Keywords: روش های ابتدایی AB; Group additivity scheme; Homodesmicity; Six member heterocyclic rings; Benson's group; Ab initio methods;
Synthesis, characterization and crystal structure determination of zinc (II) and mercury (II) complexes with 2,2′-dimethyl-4,4′-bithiazole
Keywords: روش های ابتدایی AB; Zinc; Mercury; 2,2′-Dimethyl-4,4′-bithiazole; Crystal structure; Ab initio methods
Theoretical study of chemi- and physisorption processes of H2 molecules on a (1 0 0) surface of silver
Keywords: روش های ابتدایی AB; Physisorption of H2; Silver surface; Cluster model; Multi-layer process; Ab initio methods; Electronic structure;
Ab initio calculations of electronic structure, chemical bonding and magnetic properties of Sn1âxCrxO2ây (0.0⩽x⩽0.25; y=0.0625)
Keywords: روش های ابتدایی AB; 71.15.Mb; 71.15Nc; 75.50.ây; Ab initio methods; Doped tin dioxide; Electronic structure; Magnetic properties;
Trial wave functions for high-pressure metallic hydrogen
Keywords: روش های ابتدایی AB; 64.70.Ja; 61.20.Ja; 62.50.+p; 67.90.+zQuantum Monte Carlo; Many-body wave functions; Ab initio methods; High pressure hydrogen
Theoretical study of CH bond dissociation energies of HC(X)R {XÂ =Â O, S, Se; RÂ =Â H, CH3, Cl, NH2}
Keywords: روش های ابتدایی AB; Bond dissociation energy; Ab initio methods; Radical stabilization energy; NBO analysis; Hyper conjugative interactions;
Requirements for the generalization of the ab initio two-state model for external electric field induced electron transfer at electrodes
Keywords: روش های ابتدایی AB; Two state model; Electron transfer; Ab initio methods
Heats of formation of GeH4, GeF4 and Ge(CH3)4
Keywords: روش های ابتدایی AB; Ab initio methods; Relativistic effect; Heat of formation; GeH4; GeF4 and Ge(CH3)4;
An ab initio study of the C2H2HF, C2H(CH3)HF and C2(CH3)2HF hydrogen-bonded complexes
Keywords: روش های ابتدایی AB; Hydrogen bond; Ab initio methods; Infrared spectrum; Substituted alkyne
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
Keywords: روش های ابتدایی AB; Fe(IV)-oxo; High-valent iron; Density functional theory; Ab initio methods; Spectroscopy
Ab initio study of spectroscopic properties of CuOâ and CuSâ
Keywords: روش های ابتدایی AB; Spectroscopic constants; Molecular properties; Basis set of Cu; Ab initio methods; Molecular anions;
Evaluation of N-H bond dissociation energies in some amides using ab initio and density functional methods
Keywords: روش های ابتدایی AB; Density functional theory; Bond dissociation energy; Composite methods; Ab initio methods;
Ab initio study of small AunPd2 (n=1-4) clusters
Keywords: روش های ابتدایی AB; 61.46.+w; 71.24.+q; 31.15.ct; Au-Pd clusters; Geometrical configuration; Ab initio methods; Bimetallic clusters;
A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states
Keywords: روش های ابتدایی AB; Carbonyl molecules; Excited state equilibrium geometry; Excited state vibrational frequencies; Ab initio methods; CASSCF;