Keywords: شیمی کوانتومی; Riboflavin; Absorption spectrum; Solvatochromism; Molecular dynamics; Quantum chemistry;
مقالات ISI شیمی کوانتومی (ترجمه نشده)
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Keywords: شیمی کوانتومی; Additives; Copper electroplating; Quantum chemistry; Molecular dynamics simulation;
Keywords: شیمی کوانتومی; Ionic liquid; Viscosity; Hydrogen bond; Molecular dynamics; Quantum chemistry;
Keywords: شیمی کوانتومی; Automated kinetics; Biofuel; Theoretical chemistry; Pyrolysis; Quantum chemistry; Pressure dependence;
Keywords: شیمی کوانتومی; α-unsaturated enones; Chemical reactivity; Kinetics; Thermodynamics; Mass spectrometry; Quantum chemistry;
Keywords: شیمی کوانتومی; Tenoxicam (TNX); Mechanism of thermal decomposition; Kinetics of thermal decomposition; Quantum chemistry; TG-FTIR;
Keywords: شیمی کوانتومی; Collision induced dissociation mass spectrometry; Electrospray ionization; Kinetics; Atmospheric pressure chemical ionization; Quantum chemistry;
Keywords: شیمی کوانتومی; Low rank; High dimensional; Tensor approximation; Quantum chemistry; Sparse approximation; Quadrature;
Keywords: شیمی کوانتومی; Ionic liquid; Viscosity; Hydrogen bond; Molecular dynamics; Quantum chemistry;
Keywords: شیمی کوانتومی; B3LYP; Becke Three-Parameter Lee-Yang-Parr; B3LYP-D3; Becke Three-Parameter Lee-Yang-Parr method with Grimme's corrections for Van der Walls forces; CENAPAD-SP; Centro Nacional de Processamento de Alto Desempenho do Estado de São Paulo; DFT; density fu
Keywords: شیمی کوانتومی; Wet air oxidation; Nitrogen heterocyclic compounds; Indole; Benzopyrazole; Benzotriazole; Quantum chemistry;
Keywords: شیمی کوانتومی; QSPR; Ionic liquids; Melting point; Machine learning; Experimental; Quantum chemistry;
Keywords: شیمی کوانتومی; Acetate; Copper complexation; Computational chemistry; Molecular dynamics; Quantum chemistry;
Keywords: شیمی کوانتومی; 4-((2-hydroxynaphthalen-1-yl)diazenyl)-3,5-dinitrobenzoic acid; 1-((2-nitrophenyl)diazenyl)naphthalen-2-ol; Tautomerism; Quantum chemistry; DFT; Molecular spectroscopy;
Keywords: شیمی کوانتومی; Riboflavin; Absorption spectrum; Perturbed matrix method; Molecular dynamics; Quantum chemistry;
Keywords: شیمی کوانتومی; Spontaneous combustion of coal; Oxygen-containing functional group; Quantum chemistry; Heat;
Mechanisms of methane generation from anthracite at low temperatures: Insights from quantum chemistry calculations
Keywords: شیمی کوانتومی; Anthracite; Methane generation; Stress; Quantum chemistry;
Keywords: شیمی کوانتومی; Kinetic model; Toxics disposal; Quantum chemistry; Mustard gas;
Keywords: شیمی کوانتومی; Theoretical kinetics; Quantum chemistry; Biofuel; Ethers;
Study on the thermal decomposition of sofosbuvir
Keywords: شیمی کوانتومی; Sofosbuvir (SOF); Quantum chemistry; Thermal decomposition; TG-FTIR; HPLC; LC-MS;
A Fundamental Study of Nano Electrodeposition Using a Combined Molecular Dynamics and Quantum Mechanical Electron Force Field Approach
Keywords: شیمی کوانتومی; nano; electrochemistry; additive manufacturing; molecular dynamics; quantum chemistry;
Keywords: شیمی کوانتومی; Quantification; Thermodynamics; Kinetics; Mass spectrometry; Quantum chemistry;
Keywords: شیمی کوانتومی; Pyrazinamide; Gas electron diffraction; Regularization; Amount of information; Heuristic criterion; Quantum chemistry; 00-01; 99-00;
Polyelectrochromism and electronic coupling in vinylruthenium-modified carbazoles
Keywords: شیمی کوانتومی; Ruthenium; Electrochemistry; Spectroelectrochemistry; Electrochromism; Quantum chemistry;
Keywords: شیمی کوانتومی; Finite element method; Density functional theory; Spherical harmonics; Self-consistent field; Poisson equation; Partial differential equation; Quantum chemistry;
Keywords: شیمی کوانتومی; Force field; Docking; Quantum chemistry; MMFF94; CHARMM; PM7; PM6; Supercomputer;
Keywords: شیمی کوانتومی; Molecular structure and dynamics; Pseudorotation; Equilibrium molecular structure; LAM; Arsenic pentafluoride; Electron diffraction; Quantum chemistry; CCSD(T);
Quantum chemical study of mechanism and stereoselectivity of secondary alcohol dehydrogenase
Keywords: شیمی کوانتومی; Secondary alcohol dehydrogenase; Biocatalysis; Enantioselectivity; Reaction mechanism; Density functional theory; Quantum chemistry;
Keywords: شیمی کوانتومی; Tensor contraction engines; Quantum chemistry; Libtensor; Cyclops. High performance computing; Distributed memory programming models; Energy efficiency;
Keywords: شیمی کوانتومی; Tandem mass spectrometry; Quantum chemistry; Spectral annotation;
Keywords: شیمی کوانتومی; Ionic liquids; Quantum chemistry; Physical properties prediction;
Keywords: شیمی کوانتومی; alkylation; mathematical modeling; thermodynamics; quantum chemistry
Keywords: شیمی کوانتومی; Photochemistry; Femtochemistry; Chromophores; Aromatic ketones; Quantum chemistry; Conical intersections; Molecular dynamics; Photochimie; Femtochimie; Chromophores; Cétones aromatiques; Chimie quantique; Intersections coniques; Dynamique moléculaire;
Keywords: شیمی کوانتومی; Dichloromethane; Non-oxidative treatment; Dielectric barrier discharge; Polymer characterisation; Quantum chemistry
Keywords: شیمی کوانتومی; Antioxidants; Rosemary; Cyclodextrins; Encapsulation; Docking; Quantum chemistry;
Keywords: شیمی کوانتومی; BIPHEPHOS; n-Decene; Hydroformylation; Isomerization; Quantum chemistry
Keywords: شیمی کوانتومی; Hofmeister; Theory and simulation; Quantum chemistry; Statistical mechanics; Ion hydration; Interfacial chemistry;
Keywords: شیمی کوانتومی; Formamide; Quantum chemistry; Excited electronic states; Conformational dynamics;
Keywords: شیمی کوانتومی; lithium battery; electrolyte; quantum chemistry; density functional theory; reduction; oxidation;
Keywords: شیمی کوانتومی; Quantum chemistry; First hyperpolarizability; Transition energy;
Keywords: شیمی کوانتومی; Ruthenium; Osmium; Alkenyl complexes; Spectroelectrochemistry; Quantum chemistry;
Keywords: شیمی کوانتومی; Metal–organic framework; Molecular simulation; Computational chemistry; Theoretical chemistry; Quantum chemistry; Molecular dynamics
Keywords: شیمی کوانتومی; Quantum similarity; Molecular descriptor; Wigner equation; Quasi-distribution function; Quantum mechanics; Quantum chemistry
Keywords: شیمی کوانتومی; Electron diffraction; Quantum chemistry; 2-Chloro-3-nitrothiophene; Internal rotation; Equilibrium molecular structure; LAM;
Keywords: شیمی کوانتومی; Dissociative photoionization; PEPICO; Quantum chemistry; Iodoalkane; Transition state; Dissociation kinetics
Keywords: شیمی کوانتومی; Methyl t-butyl ether (MTBE); Ethyl t-butyl ether (ETBE); Atmospheric oxidation; Quantum chemistry;
Keywords: شیمی کوانتومی; Quantum chemistry; Electronic excited states; Transition metal complexes; Absorption spectroscopy; Spin–orbit coupling; Environment effects
Keywords: شیمی کوانتومی; Purine nucleoside analogs; Thermal analysis; IR spectra; HPLC; Quantum chemistry; Mechanism of thermal decomposition
Keywords: شیمی کوانتومی; Quantum chemistry; Symbolic manipulation; Efficient code generation; Basis sets; Maple; Macrofort; MATLAB; Scilab
Keywords: شیمی کوانتومی; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl