Keywords: تعامل اجرایی; Nitrogen chains; CNTs; Nanowire; Charge transfer; Orbital interaction;
مقالات ISI تعامل اجرایی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: تعامل اجرایی; MOR; Olefin protonation reaction; Energy decomposition analysis; Electrostatic interaction; Orbital interaction; Principal component analysis;
Keywords: تعامل اجرایی; Butane; Torsional potential; Conformational analysis; Steric repulsion; Orbital interaction; Energy decomposition analysis;
Unusually high stability of B12(BO)122â achieved by boronyl ligand manipulation: Theoretical investigation
Keywords: تعامل اجرایی; Boronyl ligand; Boronylborate cluster; Highly stable dianion; Orbital interaction; Density functional theory;
Theoretical insights into the selectivity of 1,6-enyne cycloisomerization on gold clusters: Orbital interaction role
Keywords: تعامل اجرایی; Gold nanoclusters; Density functional theory; Cycloisomerization; Orbital interaction; Regio-selectivity;
Nature of the metal-ligand bond in some [(CO)4M â BIIM(R)] {M = Cr, Mo, W; R = H, F, Cl, Br} complexes: A theoretical study
Keywords: تعامل اجرایی; Metal-ligand bond; DFT; Orbital interaction; EDA; ETS-NOCV;
Effect of the position of substitution on the electronic properties of nitrophenyl derivatives of fulleropyrrolidines: Fundamental understanding toward raising LUMO energy of fullerene electron-acceptor
Keywords: تعامل اجرایی; Fullerene; Substituent effect; Orbital interaction; Organic photovoltaics
Superalkali Li3M (MÂ =Â Cl, Br, I) as a Lewis base in halogen bonding: A heavier halogen is a stronger Lewis base than a lighter halogen
Keywords: تعامل اجرایی; Halogen bond; Superatom; Orbital interaction; Li3Cl; Li3Br;
Two new blue-phosphorescent Ir(III) cyclometalated complexes demonstrating the pushing-up effects of amino on levels of Pi-type molecular orbitals
Keywords: تعامل اجرایی; LNUMLWXVUQPOPO-UHFFFAOYSA-NIr(III) complexes; Color tuning; Amino; Fluoro; Orbital interaction
An insight into microscopic properties of aprotic ionic liquids: A DFT study
Keywords: تعامل اجرایی; Aprotic ionic liquid (AIL); Inter-ionic interaction; ETS-NOCV; Electrostatic interaction; Pauli repulsion; Orbital interaction;
Orbital interactions and their effects on the conformational stability in six-membered rings containing nitrogen atoms
Keywords: تعامل اجرایی; Conformational stability; Orbital interaction; Nitrogen derivatives;
The orbital interaction of adsorbed CO on NiO (0 0 1;1 1 1) surface: A periodic density functional theory study
Keywords: تعامل اجرایی; Orbital interaction; DOS analysis; Periodic DFT method;
Measuring orbital interaction using quantum information theory
Keywords: تعامل اجرایی; Quantum information theory; Density-matrix renormalization group; Orbital interaction;
Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with a Ï-conjugated bridge
Keywords: تعامل اجرایی; Nonlinear optics; Two-photon absorption; Orbital interaction; Ï-Conjugation bridge; Hyperpolarizability;
Simulation of pathways for CO oxidation over Au nano-clusters by paired interacting orbitals (PIO) analysis
Keywords: تعامل اجرایی; CO; Oxidation mechanism; Au clusters; Orbital interaction;