Keywords: SDCC (T); Sulphuric acid catalyst; Intermolecular proton transfer; Glyoxal; G4(MP2); CCSD(T);
مقالات ISI SDCC (T) (ترجمه نشده)
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Keywords: SDCC (T); Molecular structure and dynamics; Pseudorotation; Equilibrium molecular structure; LAM; Arsenic pentafluoride; Electron diffraction; Quantum chemistry; CCSD(T);
Keywords: SDCC (T); SO2 hydrolysis; Auto-catalytic reaction; Sulfurous acid; DFT; CCSD(T); Kinetics;
Keywords: SDCC (T); Beckmann rearrangement; H2SO4 catalyst; CCSD(T); G4 theory;
Keywords: SDCC (T); Polymerization catalysts; CCSD(T); DFT; Barrier heights; Catalyst performance indicators
Keywords: SDCC (T); Conjugated dienes; Isomerization energies; Density functional theory; CCSD(T); Composite methods; W2-F12 theory;
The convergence of the coupled cluster approach for MgO
Keywords: SDCC (T); CCSD(T); CCSDT; CCSDTQ; Core correlation;
Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1S) at low temperature
Keywords: SDCC (T); CCSD(T); Potential energy surface; Inelastic rotational collision; Close coupling; Cross sections; Collisional rate coefficients;
The weakly bound Ar-N2O complex: A new potential energy surface and microwave spectrum
Keywords: SDCC (T); Potential energy surface; Bound states; CCSD(T); Ar-N2O;
OH initiated oxidation mechanism of monoterpene (linalool) - A first comprehensive theoretical study
Keywords: SDCC (T); Monoterpene; Linalool; CCSD(T); G3B3; Wiberg indices; Arrhenius plot; MESP;
Computational study on night-time reaction of 1, 1-Dichlorodimethylether (DCDME) CH3OCHCl2 with NO3 radical and the fortuity of alkoxy radical CH3OC(O)Cl2
Keywords: SDCC (T); CH3OCHCl2; NO3radical; BHandHLYP; CCSD(T); GWP;
Theoretical study of the Sâ¦Cl interaction between sulfides and atomic chlorine. Nature and strength of the two-center three-electron bond
Keywords: SDCC (T); Sulfides; Chlorine atom; Adduct formation; 2c-3e bonding; CCSD(T);
Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water molecules
Keywords: SDCC (T); CCSD(T); CBS limit energies; N-Methylacetamide; Water molecules; Peptide backbone; Hydration; Density functional theory calculations;
A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2-4) with CH3S and CH2 radicals
Keywords: SDCC (T); Gold clusters; Methylene; Methylthiolate; Binding energy; Open shell complexes; Thermochemistry; DFT; CCSD(T);
Reaction of NO3 radical with benzyl alcohol - A DFT study
Keywords: SDCC (T); Benzyl alcohol; NO3; DFT; CCSD(T); Reaction force analysis; Arrhenius parameter;
The structure and aromaticity of 1,4 and 1,5 dihydro diazocine, dioxocine, hydro oxazocine: ab initio CCSD(T) singlet potential energy surface study
Keywords: SDCC (T); CCSD(T); Aromaticity; Diheterocines; Isomers;
Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene
Keywords: SDCC (T); Buckminsterfullerene; C60; Corannulene; Sumanene; CCSD(T); G4(MP2); W1 theory;
The catalytic role of the water or acidic zeolite in the oxidation of BrCH2OH. A theoretical study
Keywords: SDCC (T); Oxidation of bromomethanol; CCSD(T); H-FAU zeolite; Water catalytic role; ONIOM;
Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties
Keywords: SDCC (T); SCS-MP2; MP2.5; SCS-MP3; MP3.5; CCSD(T);
Quantum mechanics study of repulsive Ï-Ï interaction and flexibility of phenyl moiety in the iron azodioxide complex
Keywords: SDCC (T); Ï-Ï interaction; DFT; MP2; CCSD(T); Flexibility of phenyl ring;
Theoretical study of cyanophosphines: Pnicogen vs. dipole-dipole interactions
Keywords: SDCC (T); Pnicogen interaction; CCSD(T); MP2; Non-covalent interactions; DFT-SAPT;
On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H2 molecules
Keywords: SDCC (T); Indirect nuclear spin-spin coupling constants; HD molecule; fullerene; DFT; CCSD(T);
Theoretical studies on the electronic structures and photoelectron spectra of tri-rhenium oxide clusters: Re3On- and Re3On (n = 1-6)
Keywords: SDCC (T); Tri-rhenium oxide cluster; DFT; CCSD(T); Chemical bonding; Electronic structure; Simulated photoelectron spectrum;
Catalyst activation and the dimerization energy of alkylaluminium compounds
Keywords: SDCC (T); Polymerization catalysts; Alkylaluminium; Dimerization; CCSD(T); DFT;
Kinetics and mechanism of the water-assisted reaction of NCO with CH3OH: A quantum chemical study
Keywords: SDCC (T); NCO; CH3OH; Water-assisted; Rate constant; BH&HLYP; CCSD(T);
Theoretical prediction on low-lying states of HAlP and HPAl radicals
Keywords: SDCC (T); HAlP; HPAl; CASSCF; CASPT2; CCSD(T);
The study of performance of DFT functional for van der Waals interactions
Keywords: SDCC (T); van der Waals interaction; MP2; Density functional theory; CCSD(T); B3LYP-D;
Stabilization of metastable hydrogen trioxide (HOOOH) and the hydrotrioxyl radical (HOOO) by complexation with sulfuric acid. A theoretical study
Keywords: SDCC (T); Computational; Atmospheric; DFT; CCSD(T); H2SO4; Hydrotrioxides;
A computational study on the possible role of oxygen in the oxidation of methionine and dimethylsulfide initiated by OH radicals
Keywords: SDCC (T); Methionine oxidation; Dimethyl sulfide oxidation; Mechanism; Thermochemistry; CCSD(T); G3(MP2)//B3LYP;
Bonding properties of selenium-carbon complexes: Computational modeling of H3CSeH, H2CSe, HOCSeH, H2CSeO, SeC and HCSeOH
Keywords: SDCC (T); Selenium; Selenium-carbon bonding; Ab initio; CCSD(T); MP2; Bond order;
Computational study on the molecular structures and photoelectron spectra of bimetallic oxide clusters MW2O9-/0 (M = V, Nb, Ta)
Keywords: SDCC (T); Bimetallic oxide cluster; DFT; CCSD(T); Radical; Oxidation reactivity
Extrapolation to the complete basis set limit for binding energies of noncovalent interactions
Keywords: SDCC (T); Pnicogen bond; MP2; CCSD(T); H-bond; Counterpoise;
On the catalytic role of Co+ in the oxygen transport activation of N2O by CO
Keywords: SDCC (T); Co+; Density functional theory; Spin-orbit coupling (SOC); Crossing point; CCSD(T);
Theoretical study on the mechanism for the reaction of F with CH2CHCH2Cl
Keywords: SDCC (T); F; CH2CHCH2Cl; Reaction mechanism; CCSD(T); MP2;
A QTAIM analysis of Cl,O bonds
Keywords: SDCC (T); Bond order; Atoms-in-molecules; Laplacian; Multiple bonds; CCSD(T);
High level theoretical study of binding and of the potential energy surface in benzene-hydride system
Keywords: SDCC (T); Non-covalent interactions; Benzene; Hydride; Meisenheimer anion; MP2; CCSD(T);
Activation of C-H and C-C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism
Keywords: SDCC (T); Pt atom; Ethane; C-H bond; C-C bond; BPW91; CCSD(T);
Atmospheric reaction of OH radicals with 2-methyl-3-buten-2-ol (MBO): Quantum chemical investigation on the reaction mechanism
Keywords: SDCC (T); OH radicals; MBO; Reaction mechanism; CCSD(T);
The determination of accurate nuclear magnetic dipole moments and direct measurement of NMR shielding constants
Keywords: SDCC (T); aug-cc-pCVnZ; augmented correlation-consistent core-valence n-tuple-zeta [basis set]; BPPT; Breit-Pauli perturbation theory; BSC; bulk susceptibility correction; B3LYP; Becke-3-parameter-Lee-Yang-Parr [exchange-correlation functional]; cc-pCVnZ;
A theoretical study of the accurate analytic potential energy curve and spectroscopic properties for AlF (X1Σ+)
Keywords: SDCC (T); Potential energy function; Dissociation energy; Spectroscopic constants; CCSD(T); AlF;
On the molecular and electronic structure of GaO4
Keywords: SDCC (T); GaO4; Ground state geometry; Electronic states; Adiabatic electronic affinity; DFT; CCSD(T);
Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere
Keywords: SDCC (T); O-cresol; Hydroxyl radical; Reaction mechanism; B3LYP; CCSD(T); Transition state study;
Products and mechanism of the Cl-initiated atmospheric oxidation of furan: A theoretical study
Keywords: SDCC (T); Cl atoms; Furan; Reaction mechanism; CCSD(T); MP2(full);
Theoretical study on the mechanism for the reaction of OH with CH2CHCH(OH)CH3
Keywords: SDCC (T); OH; CH2CHCH(OH)CH3; Reaction mechanism; MP2; CCSD(T);
Theoretical study on the reaction of Nb+ with COS in the gas phase
Keywords: SDCC (T); Niobium cation; COS; Reaction mechanism; B3LYP; CCSD(T);
Theoretical study on the reaction of NbS+ (3Σ−, 1Γ) with CO
Keywords: SDCC (T); Niobium sulfide cation; CO; Reaction; CCSD(T)
Reduction of N2O by H2 catalyzed by platinum monocation: A theoretical study
Keywords: SDCC (T); Platinum monocation; Catalytic reduction; Mechanism; DFT; CCSD(T);
Theoretical study on the reaction of the 2Î ground state of ZrO+ with CS2 in the gas phase
Keywords: SDCC (T); Zirconium oxide cation; CS2; Reaction mechanism; B3LYP; CCSD(T);
Collision-induced rotational excitation of SiH+ by He atom at low temperatures
Keywords: SDCC (T); CCSD(T); PES; Collision; Cross sections; Rates coefficients;
Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide
Keywords: SDCC (T); Selenium dioxide; MRCI; CCSD(T); DFT; Excited state geometries; Vertical excitation energies; Adiabatic excitation energies; Potential curves; 1-B2 state; Conical intersection 1-A2 with 1-B1;