Keywords: توصیفگرهای شیمی کوانتومی; Bovine serum albumin - water partition coefficients; Quantitative structure - property relationship; QSAR; PM6; Quantum chemical descriptors;
مقالات ISI توصیفگرهای شیمی کوانتومی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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.
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: توصیفگرهای شیمی کوانتومی; QSPR; Correlation-energy; Quantum chemical descriptors; PM7; DFT; Chloronaphthalenes;
In silico investigation of gas/particle partitioning equilibrium of polybrominated diphenyl ethers (PBDEs)
Keywords: توصیفگرهای شیمی کوانتومی; Polybrominated diphenyl ethers (PBDEs); QSPR; Gas/particle partition coefficient; KP; Quantum chemical descriptors;
Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log SW, log KOA, and log KOW with electron-correlation
Keywords: توصیفگرهای شیمی کوانتومی; QSPR; Persistent organic pollutants; Quantum chemical descriptors; Aqueous solubility; Partition-coefficients; Electron-correlation;
Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100
Keywords: توصیفگرهای شیمی کوانتومی; Mutagenicity; PAHs; Quantum chemical descriptors; Correlation-energy; PM7; DFT
Prediction of nitrobenzene toxicity to the algae (Scenedesmus obliguus) by quantitative structure–toxicity relationship (QSTR) models with quantum chemical descriptors
Keywords: توصیفگرهای شیمی کوانتومی; Toxicity; Nitrobenzene; Quantitative structure–toxicity relationship (QSTR); Quantum chemical descriptors; Partial least squares (PLS)
Predicting reaction rate constants of ozone with organic compounds from radical structures
Keywords: توصیفگرهای شیمی کوانتومی; DFT; Ozone; QSAR; Quantum chemical descriptors; Radicals; Rate constant;
Theoretical investigations on maleimide and its indolyl derivatives: Rational drug design approach for PKCβII inhibitors
Keywords: توصیفگرهای شیمی کوانتومی; NBO; Electronic properties; ONIOM; Quantum chemical descriptors
Electronic structure evaluation through quantum chemical descriptors of 17β-aminoestrogens with an anticoagulant effect
Keywords: توصیفگرهای شیمی کوانتومی; 17β-aminoestrogens; Steroids; Anticoagulant effect; Quantum chemical descriptors; DFT calculations;
Quantum chemical calculations to reveal the relationship between the chemical structure and the fluorescence characteristics of phenylquinolinylethynes and phenylisoquinolinylethynes derivatives, and to predict their relative fluorescence intensity
Keywords: توصیفگرهای شیمی کوانتومی; Quantum chemical descriptors; Fluorescence characteristics; Relative fluorescence intensity (RFI); QSPR; SVM; Chemometrics
Protein ligand interaction database (PLID)
Keywords: توصیفگرهای شیمی کوانتومی; Quantum chemical descriptors; Machine learning techniques; Binding pockets; Motifs
Quantitative structure–property relationships for the reactivity parameters of acrylate monomers
Keywords: توصیفگرهای شیمی کوانتومی; Acrylates; Artificial neural network; DFT; QSPR; Quantum chemical descriptors; Reactivity parameters of monomers (Q, e)
Prediction of soot–water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors
Keywords: توصیفگرهای شیمی کوانتومی; Quantitative structure–property relationships; Black carbon; Persistent organic pollutants; Quantum chemical descriptors; Partial least squares
3D and quantum QSAR of non-benzodiazepine compounds
Keywords: توصیفگرهای شیمی کوانتومی; QSAR; Quantum chemical descriptors; CoMFA; CoMSIA; 3D QSAR;
Correlation between the glass transition temperatures and multipole moments for polymers
Keywords: توصیفگرهای شیمی کوانتومی; DFT; Glass transition temperature; Mulitpole moments; Polymer; QSPR; Quantum chemical descriptors;
Prediction of the conformational property for polymers using quantum chemical descriptors
Keywords: توصیفگرهای شیمی کوانتومی; Conformational property; Polymer; Quantum chemical descriptors; QSPRs; The molar stiffness function
Prediction of the thermal decomposition property of polymers using quantum chemical descriptors
Keywords: توصیفگرهای شیمی کوانتومی; Density functional theory; Monomer; Polymer; QSPR; Quantum chemical descriptors; Thermal decomposition
Theoretical investigation on chemical and biochemical activities of 5,6-dihydro-11H-benzo[α]carbazole and its derivatives
Keywords: توصیفگرهای شیمی کوانتومی; Benzodihydro[α]carbazole; Quantum chemical descriptors; Biochemical activity; B3LYP/6-31G*; Biological activity;
Estimation of gas-phase reaction rate constants of alkylnaphthalenes with chlorine, hydroxyl and nitrate radicals
Keywords: توصیفگرهای شیمی کوانتومی; Alkylnaphthalene; Reaction rate constants; QSPR/QSAR; PLS; Quantum chemical descriptors
Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography
Keywords: توصیفگرهای شیمی کوانتومی; Quantitative structure-retention relationships; Quantum chemical descriptors; Artificial neural network; Reversed-phase high-performance liquid chromatography; Pesticides; Chromatographic optimization;
Quantitative structure–property relationships on photodegradation of polybrominated diphenyl ethers
Keywords: توصیفگرهای شیمی کوانتومی; Photodegradation; QSPR; PBDEs; PLS; Quantum chemical descriptors
Predicting the catalytic efficiency by quantum-chemical descriptors: Theoretical study of pincer metallic complexes involved in the catalytic Heck reaction
Keywords: توصیفگرهای شیمی کوانتومی; Pincer metallic complexes; Quantum chemical descriptors; Turnover numbers; Absolute hardness; Heck reaction; DFT;
Quantitative structure-property relationships on photolysis of PCDD/Fs adsorbed to spruce (Picea abies (L.) Karst.) needle surfaces under sunlight irradiation
Keywords: توصیفگرهای شیمی کوانتومی; Photolysis; QSPR; PCDD/Fs; PLS; Quantum Chemical Descriptors;