Keywords: روش های نیمه تجربی; Hydrogen bonds; Hydration reaction; Concrete; Metakaolin; Semiempirical methods; Rainy conditions;
مقالات ISI روش های نیمه تجربی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: روش های نیمه تجربی; Solvation effects; Hydrogen bonds; Fluorescence; Semiempirical methods; Mortar;
Host-guest interaction between tyrosine and β-cyclodextrin: Molecular modeling and nuclear studies
Keywords: روش های نیمه تجربی; β-cyclodextrin; Tyrosine; Semiempirical methods; ONIOM2; DFT; NBO; GIAO;
Synthesis, characterization, luminescent properties and theoretical study of two new coordination polymers containing lanthanide [Ce(III) or Yb(III)] and succinate ions
Keywords: روش های نیمه تجربی; Lanthanide succinates; Hydrothermal reaction; Semiempirical methods; Sparkle quantum model
Theoretical study of the elasticity of ultra-thin finite silicon nanowires. I. Semiempirical model considerations
Keywords: روش های نیمه تجربی; Silicon; Nanowires; Elastic properties; Density functional theory; Semiempirical methods;
Computation of 3JHH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules
Keywords: روش های نیمه تجربی; Coupling constants calculation; NMR; DFT; Semiempirical methods; RM1; PM6;
Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-β-cyclodextrin binary system
Keywords: روش های نیمه تجربی; Trimethoprim; Randomly methylated-β-cyclodextrin; Inclusion complex; Phase-solubility diagram; Semiempirical methods; PM3-D
Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis
Keywords: روش های نیمه تجربی; Semiempirical methods; Two-state model; Azo chromophores; Polarizability; First and second hyperpolarizability; Molecular frontier orbital energy
High multiplicity states in disordered carbon systems: Ab initio and semiempirical study
Keywords: روش های نیمه تجربی; Carbon; Computer simulation; Ab initio; Semiempirical methods; Disordered systems;
Encapsulation of serotonin in β-cyclodextrin nano-cavities: Fluorescence spectroscopic and molecular modeling studies
Keywords: روش های نیمه تجربی; Serotonin; SHPβ-cyclodextrin; Fluorescence intensity; Fluorescence anisotropy; Molecular docking; Semiempirical methods
The consistency analysis of different semiempirical calculations on second- and third-order nonlinear optical properties of donor-acceptor chromophores containing α-cyan
Keywords: روش های نیمه تجربی; Semiempirical methods; Two-state model; Donor-acceptor chromophores; Polarizability; First- and second-hyperpolarizabilities; Molecular hardness; Electronegativity; Molecular frontier orbital energy;
Combining a genetic algorithm with a linear scaling semiempirical method for protein-ligand docking
Keywords: روش های نیمه تجربی; Divide & Conquer method; Molecular docking; Semiempirical methods; Urate Oxidase; Genetic algorithms;
Quantum chemical prediction of antennae structures in lanthanide complexes
Keywords: روش های نیمه تجربی; Organo-lanthanide complexes geometries; Semiempirical methods
Approximate switching algorithms for trajectory surface hopping
Keywords: روش های نیمه تجربی; Surface hopping; Nonadiabatic dynamics; Potential-energy surfaces; Conical intersections; Nonadiabatic coupling terms; Semiempirical methods;
Tuning the LUMO level of the acceptor to increase the open-circuit voltage of polymer-fullerene solar cells: A quantum chemical study
Keywords: روش های نیمه تجربی; Fullerene; Semiempirical methods; Density functional theory; Bulk heterojunction; Organic solar cells; Open-circuit voltage
Computational modeling of the adsorption and photodegradation of 4-chlorophenol on anatase TiO2 particles
Keywords: روش های نیمه تجربی; Titanium oxide; Adsorption; Photodegradation; 4-Chlorophenol; Semiempirical methods;
Implementation of surface hopping molecular dynamics using semiempirical methods
Keywords: روش های نیمه تجربی; Surface hopping; Molecular dynamics; Potential-energy surfaces; Conical intersections; Nonadiabatic coupling terms; Semiempirical methods;
On the determination of bond lengths by ab-initio methods II: Simplifications and new considerations
Keywords: روش های نیمه تجربی; Bond length; ab-initio methods; Semiempirical methods; B3LYP; Moeller-Plesset; INDO; Molecular geometry;
Pattern recognition methods investigation of ellipticines structure–activity relationships
Keywords: روش های نیمه تجربی; Ellipticine; Electronic indices methodology; Hierarchical clustering analysis; Olivacine; Principal component analysis; Semiempirical methods; Structure–activity relationships
Modeling of multicomponent systems: Role of Mo and Si on the interaction of Al and γ-UMo
Keywords: روش های نیمه تجربی; Uranium; Molybdenum; Aluminum; Silicon; Semiempirical methods; Modeling; Low enrichment fuels
Effect of the Si/Al distribution on the UV-vis spectrum of propene-zeolite system. A theoretical approach
Keywords: روش های نیمه تجربی; Semiempirical methods; Zeolite; Propene; UV-vis absorption;
Computational study on the dimerization of indoloquinolizines
Keywords: روش های نیمه تجربی; Indoloquinolizines; Dimerization; Semiempirical methods; Ring-formation; Selectivity;
Synthesis of new acyl, furoyl, and benzoylthiocarbamates as polydentate systems. Structural study of isopropyl N-(2-furoyl)thiocarbamate
Keywords: روش های نیمه تجربی; Thiocarbamates; Acylthiocarbamates; Structural studies; Semiempirical methods;