Keywords: بر اساس مجموعه خطا مجموعه خطا; Phthalocyanines; Carbon nanotubes; Ï-Ï-stacking; Density functional theory; Dispersion correction; Basis set superposition error;
مقالات ISI بر اساس مجموعه خطا مجموعه خطا (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: بر اساس مجموعه خطا مجموعه خطا; QM/MM; quantum mechanics/molecular mechanics; XB; halogen bonding; X; halogen; D; donor group; A; acceptor group; ESP; electrostatic potential; HB; hydrogen bonding; PDB; protein data bank; DFT; density functional theory; RESP; restrained electrostatic po
Keywords: بر اساس مجموعه خطا مجموعه خطا; Correlation consistent basis set; Transition metal; Extrapolation; Basis set superposition error; Counterpoise correction; Complete basis set limit;
Keywords: بر اساس مجموعه خطا مجموعه خطا; 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
Keywords: بر اساس مجموعه خطا مجموعه خطا; Lattice energy; Molecular crystal; Density functional theory; Basis set superposition error
Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer
Keywords: بر اساس مجموعه خطا مجموعه خطا; DFT; density functional theory; GGA; generalized gradient approximation; BSSE; basis set superposition error; RI; resolution of identity; CNT; carbon nanotube; h-BN; hexagonal boron-nitride; SPE; single point energy; PES; potential energy surface; SW; Sto
Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
Keywords: بر اساس مجموعه خطا مجموعه خطا; DMSO; Dimethyl Sulfoxide; Cur; Curcumin; CurEN-M2+; Enol Curcumin N â M2+ (where N = 1, 2, and 3: M2+ = Mn2+, Fe2+ and Zn2+); BDE; Bond dissociation energy; IP; Ionization energy; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied M
A simple and efficient dispersion correction to the Hartree-Fock theory (3): A comprehensive performance comparison of HF-Dtq with MP2 and DFT-Ds
Keywords: بر اساس مجموعه خطا مجموعه خطا; Basis set superposition error; Complete basis set; Coupled cluster theory; Density functional theory; Dispersion energy correction; Geometrical correction for BSSE; Hartree-Fock theory; Møller-Plesset perturbation theory; Ligand-protein interaction
Adsorption of carbon dioxide (CO2) at S functionalized boron nitride (BN) and aluminum nitride (AlN) nanotubes (9, 0): A quantum chemical investigation
Keywords: بر اساس مجموعه خطا مجموعه خطا; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; HLG; HOMO-LUMO gap; DFT; density functional theory; B3LYP; Becke 3-parameter Lee Yang and Parr; BNNT; boron nitride nanotube; AlNNT; aluminum nitride nanotube; BSSE; ba
H/D isotope effect on structures, binding energies, and basis set superposition errors in Fâ(H2O)n (n = 1-3) clusters
Keywords: بر اساس مجموعه خطا مجموعه خطا; Ab initio multi-component molecular orbital calculation; H/D isotope effect; Basis set superposition error; Interaction energy;
Computer-assisted design and synthesis of a highly selective smart adsorbent for extraction of clonazepam from human serum
Keywords: بر اساس مجموعه خطا مجموعه خطا; Molecular imprinted polymer; Clonazepam; Smart adsorbent; Counterpoise correction; Basis set superposition error;
Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches
Keywords: بر اساس مجموعه خطا مجموعه خطا; Helium; Metal oxide surfaces; Rutile TiO2(110) surface; Finite cluster approach; Wave-function-based correlated methods; Physisorption; Wannier orbitals; Embedding; Periodic density functional calculations; Many-body symmetry-adapted perturbation theory;
Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers
Keywords: بر اساس مجموعه خطا مجموعه خطا; SAM; self-assembled monolayer; DFT-D; density functional theory plus dispersion; IPECs; intermolecular potential energy curves; BSSE; basis set superposition error; Silyl ions; Perfluorinated self-assembled monolayer; Intermolecular potential energy curve
A DFT study on the radical scavenging potential of selected natural 3â²,4â²-dihydroxy aurones
Keywords: بر اساس مجموعه خطا مجموعه خطا; AH; Chain breaking antioxidant; BHT; butylated hydroxytoluene; B3LYP; Becke's 3 Lee Yang Parr functional; BSSE; basis set superposition error; BDE; Bond dissociation enthalpy; DFT; Density functional theory; DPPH; 1,1-diphenylpicrylhydrazyl; E; Energy; H;
Density functional theory study on hydrogen bonding interaction of luteolin-(H2O)n
Keywords: بر اساس مجموعه خطا مجموعه خطا; Density functional theory; Luteolin; Hydrogen bond; Natural bond orbital analysis; Basis set superposition error;
A B3LYP study on counterpoise-corrected geometry optimizations for hydrated complexes of [K(H2O)n]+ and [Na(H2O)n]+
Keywords: بر اساس مجموعه خطا مجموعه خطا; Hydrated complex; Basis set superposition error; Counterpoise correction; KcsA potassium channel; B3LYP method;
A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies
Keywords: بر اساس مجموعه خطا مجموعه خطا; 31.15.-p; 31.50.-x; 02.60.PnMerlin; MCL; GAMESS-US; Geometry optimization strategies; Basis set superposition error; Intermolecular interaction energies; Ab initio potential energy scans; Benzene–water dimer