On the electronic structure of small cyclic carbon clusters
Keywords: شیمی کوانتومی; Carbon clusters; Quantum chemistry; Electronic structure;
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Failures and limitations of quantum chemistry for two key problems in the atmospheric chemistry of peroxy radicals
Keywords: شیمی کوانتومی; Peroxy radical; Alkylnitrate; Disproportionation; Quantum chemistry
Electron diffraction and quantum chemical study of the structure and internal rotation in nitroethane
Keywords: شیمی کوانتومی; Electron diffraction; Quantum chemistry; Nitroethane; Internal rotation; Intramolecular anharmonicity; Equilibrium molecular structure;
The quantum-chemical calculation of NMR indirect spin-spin coupling constants
Keywords: شیمی کوانتومی; Spin-spin coupling constants; Electronic-structure theory; Quantum chemistry; Ab initio calculations; Density-functional theory;
Investigation of actinide compounds by coupling X-ray absorption spectroscopy and quantum chemistry
Keywords: شیمی کوانتومی; Actinides; XANES spectroscopy; Quantum chemistry;
Relationship between Al/Mg Ratio and the Stability of Single-layer Hydrotalcite
Keywords: شیمی کوانتومی; Hydrotalcite-like compounds; DFT; Quantum chemistry; Al/Mg ratio;
Application of runaway reaction mechanism generation to predict and control reactive hazards
Keywords: شیمی کوانتومی; Mechanism generation; Quantum chemistry; Runaway reaction; Hydroxylamine; Evans–Polanyi
Structural and electron properties of the highest epoxygenated fullerene C60O30, a DFT study
Keywords: شیمی کوانتومی; Quantum chemistry; Epoxygenated fullerene; Electronic spectrum
On the feasibility of an ultrafast purely electronic reorganization in lithium hydride
Keywords: شیمی کوانتومی; Coherent electronic states; Electron transport; Femtochemistry; Laser chemistry; Quantum chemistry; Steering electron dynamics;
A theoretical investigation of the adsorption surface sites of the activated MgCl2
Keywords: شیمی کوانتومی; IR spectra; Quantum chemistry; Magnesium chloride; Carbon monoxide; Ziegler–Natta catalysts
Inhibition performance of 2-mercaptobenzothiazole derivatives in CO2 saturated solution and its adsorption behavior at Fe surface
Keywords: شیمی کوانتومی; 2-Mercaptobenzothiazole; Inhibitor; Molecular dynamics simulation; Quantum chemistry;
Structural and electronic characteristics of perhydrogenated carbon nanotubes
Keywords: شیمی کوانتومی; Line group symmetries; Carbon nanotubes; Hydrogenation; Quantum chemistry; Band gap;
Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state: A computational study
Keywords: شیمی کوانتومی; Hydrogen bond; Solid state; Vibrational spectroscopy; Anharmonicity; Quantum chemistry; Plane-wave basis set; Periodicity;
Theoretical probes of the host-guest complex: H-substituted cyclohexane encapsulated inside a self-assembled capsule
Keywords: شیمی کوانتومی; Cylindrical capsular host; DFT; Host-guest interaction energies; Quantum chemistry;
O-2 Substituted pyranosyl oxacarbenium ions are C-2–O-2 2-fold rotors with a strong syn preference
Keywords: شیمی کوانتومی; Glycosylation; Density functional theory; Quantum chemistry; Natural bond order analysis; Glycosyl processing enzymes
A DFT study of the mechanism and kinetics of methane oxidation to formaldehyde occurring on silica-supported molybdena
Keywords: شیمی کوانتومی; Quantum chemistry; Peroxide; MoOx; Methane activation; CH2O
Quantum chemical and RRKM calculations of reactions in the H/S/O system
Keywords: شیمی کوانتومی; Sulfur chemistry; Multiwell kinetics; Quantum chemistry
Vibrational spectroscopic study on the quantum chemical model and the X-ray structure of gallic acid, solvent effect on the structure and spectra
Keywords: شیمی کوانتومی; Vibrational spectra; Quantum chemistry; Single crystal X-ray diffraction; Gallic acid; Solvent effect
Hückel theory for Lewis structures: Hückel-Lewis Configuration Interaction (HL-CI)
Keywords: شیمی کوانتومی; Quantum chemistry; Bond theory; Mesomery; Hückel theory; Electronic structures;
Vibrational spectroscopy of resveratrol
Keywords: شیمی کوانتومی; Resveratrol; Vibrational spectra; Atomic net charges; Stilbenoid; Quantum chemistry; Normal coordinate analysis
Combining theoretical chemistry and XANES multi-edge experiments to probe actinide valence states
Keywords: شیمی کوانتومی; XANES; EXAFS; Actinides; Quantum chemistry; Molecular dynamicsXANES; EXAFS; Actinides; Chimie quantique; Dynamique moléculaire
A new electronic theory of pericyclic chemistry and aromaticity is proposed: The Cplex-isoelectronic theory. Consistent with Santilli's hadronic chemistry
Keywords: شیمی کوانتومی; Electronic theory; Pericyclic; Aromaticity; Hadronic chemistry; Complexity; Quantum chemistry; ADEP; antiperiplanar dynamics of isoelectron pairs; AFS; acceptor at the final facial selectivity site; ASIED; acceptor site of initial electron dynamics; DFS;
Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide
Keywords: شیمی کوانتومی; Oxygen reduction; Hydrogen peroxide; Cobalt oxyhydroxide; Cobalt hydroxide; Quantum chemistry; Density functional theory; Cluster models
Some recent developments in quantum Monte Carlo for electronic structure: Methods and application to a bio system
Keywords: شیمی کوانتومی; Electronic structure; Quantum Monte Carlo; Linear diffusion Monte Carlo; Quantum chemistry; Computational chemistry; Photoprotection;
A combined theoretical and experimental investigation about the influence of the dopant in the anodic electropolymerization of α-tetrathiophene
Keywords: شیمی کوانتومی; Conducting polymers; Doping; Quantum chemistry; Thiophene; Tetrathiophene; Polymerization;
CVD growth of cubic boron nitride: A theoretical/experimental approach
Keywords: شیمی کوانتومی; 81.05.Ea; 81.15.Aa; 81.10.BkBN; Growth; Surface processes; Theoretical; Quantum chemistry; ALD; Diamond
Theoretical study on conformational conversion of cyclohexane inside two cylindrical molecular capsules
Keywords: شیمی کوانتومی; Complexes; Conformational analysis; Molecular capsule; Quantum chemistry; Reaction mechanisms;
Actinide(III) and lanthanide(III) complexes with nitrogen ligands: Counterions and ligand substituent effects on the metal-ligand bond
Keywords: شیمی کوانتومی; Lanthanide; Actinide; Quantum chemistry; Nitrogen ligand;
The effect of dielectric medium on p-n-decyloxybenzoic acid (10OBAC) at nematic-isotropic transition temperature-A statistical analysis based on computer simulation
Keywords: شیمی کوانتومی; Nematogen; Dielectric medium; MB-statistics; Quantum chemistry;
Theoretical survey of the NH+CH3 potential energy surface in relation to Titan atmospheric chemistry
Keywords: شیمی کوانتومی; Astrochemistry; Quantum chemistry; Titan chemistry;
C–H activation in reactions of protonated hydrogen peroxide with propane: Remarkable regioselectivity for hydride abstraction and mechanism for acid catalyzed hydrogen exchange
Keywords: شیمی کوانتومی; Mass spectrometry; Carbocations; Reaction mechanism; Proton transfer; Hydride abstraction; Alkanium ions; Quantum chemistry
The unimolecular dissociation of protonated glyoxylic acid: Structure and dynamics of a step-by-step process
Keywords: شیمی کوانتومی; Mass spectrometry; Reaction dynamics; Reaction mechanism; Chemical ionization; Protonation; Ab initio; Quantum chemistry;
A study of interaction between hydrogen peroxide and silica gel by FTIR spectroscopy and quantum chemistry
Keywords: شیمی کوانتومی; Hydrogen peroxide; Silica gel; Hydrogen bond; IR spectroscopy; Quantum chemistry
Molecular geometry and vibrational spectroscopy of potassium O,O-diethyldithiophosphate
Keywords: شیمی کوانتومی; O,O-diethyldithiophosphate; Infrared and Raman spectra; Quantum chemistry; Normal coordinate analysis;
Reminiscence of benzene in the spectroscopy of 1,3-benzodioxole: A computational study
Keywords: شیمی کوانتومی; Molecular spectroscopy; Vibronic structure; Excited states; Quantum chemistry;
On the reaction of ground-state nitrogen atoms with bromomethyl radicals: A computational study
Keywords: شیمی کوانتومی; Gas-phase reaction; Radical reactivity; Chemical kinetics; Quantum chemistry;
Different types of biological proton transfer reactions studied by quantum chemical methods
Keywords: شیمی کوانتومی; Quantum chemistry; Density functional theory; Cytochrome c oxidase; Proton transfer; Proton translocation
Experimental and quantum chemical study on the vibrational spectroscopy of N-methylphenothiazines: Part 1
Keywords: شیمی کوانتومی; Phenothiazines; Vibrational spectra; Quantum chemistry; Normal coordinate analysis; Substituent effect;
The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7-A theoretical investigation
Keywords: شیمی کوانتومی; 31.15.-p; 31.15.Ar; 31.15.Ew; 31.15.Md; 31.15.Ne; 33.25.+k; 76.60.-k; 76.60.Cq; NMR; 15N; Silicon boron nitride; Ceramics; Quantum chemistry; Mixed environments; NB2Si; NBSi2; Ab initio;
Characteristics of interfacial water at nanosilica surface with adsorbed 1,3,5-trihydroxybenzene over wide temperature range
Keywords: شیمی کوانتومی; Nanosilica; Adsorbed 1,3,5-trihydroxybenzene; Amorphous ice; Interfacial non-freezable water; Gap size distribution; Gibbs free energy; Desorption activation energy; 1H NMR; IR; UV–vis; TG; TPD-MS; SEM; Quantum chemistry
Simulated vibrational spectra of aflatoxins and their demethylated products and the estimation of the energies of the demethylation reactions
Keywords: شیمی کوانتومی; Aflatoxin; Demethylation; Formaldehyde; Quantum chemistry; Methanol; Optimized structure; Reaction energy; Vibrational spectra
Computing electronic structures: A new multiconfiguration approach for excited states
Keywords: شیمی کوانتومی; 31.25.Jf; 31.50.Df; 31.25.Nj; 02.60.CbMulticonfiguration method; Excited state; Time-independent Schrödinger equation; Quantum chemistry; Mountain pass method; Minimax principle; Hartree–Fock theory; Configuration–Interaction method
Theoretical study on the microstructures of hydrotalcite lamellae with Mg/Al ratio of two
Keywords: شیمی کوانتومی; Hydrotalcite; Lamella; Electronic structures; Molecular orbital; Quantum chemistry
Hydrogen bondings in deoxynivalenol (DON) conformations-a density functional study
Keywords: شیمی کوانتومی; Trichothec-9-en-8-one; 12,13-Epoxy-3,7,15-trihydroxy-; (3α,7α)-(9CI); Spiro[2,5-methano-1-benzoxepin-10,2â²-oxirane]; Trichothec-9-en-8-one deriv.; 4-Deoxynivalenol; 4-Desoxynivalenol; DON; Dehydronivalenol; Deoxynivalenol; NSC 269144; Vomitoxin; Fusar
Ordering of smectogens in dielectric medium at phase transition temperature: a comparative statistical analysis
Keywords: شیمی کوانتومی; Smectogens; Quantum chemistry; Computer simulation;
Comparative study of the behavior of anions in polypyrrole films
Keywords: شیمی کوانتومی; Conducting polymers; Polypyrrole; Anions; Voltammetry; Quantum chemistry;
Kinetic mechanism studies on reactions of mercury and oxidizing species in coal combustion
Keywords: شیمی کوانتومی; Mercury; Kinetic mechanism; Quantum chemistry; Coal combustion; Ab initio calculations;
A combined theoretical and experimental investigation about the influence of the dopant in the anionic electropolymerization of α-tetrathiophene
Keywords: شیمی کوانتومی; Conducting polymers; Electrochemistry; Quantum chemistry; Thiophene; Tetrathiophene; Polymerization;
Simulation of some dynamical aspects of the photophysics of dye molecules encapsulated in a dendrimer
Keywords: شیمی کوانتومی; 31.70.Dk; 31.70.Hq; 33.50.Hv; 34.20.Gj; Dendrimers; Guest-host systems; Molecular dynamics; Quantum chemistry; Kinetics;
Molecular dynamics of 17α- and 21-hydroxy progesterone studied by NMR. Relation between molecule conformation and height of the barrier for methyl group reorientations in steroid compounds
Keywords: شیمی کوانتومی; 1H NMR; Steroids; IINS; Quantum chemistry; Relaxation; Conformation;