文章名稱引用次數(shù)

• New insights into Fe-H-2 and Fe-H- bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study11
• Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis9
• Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands8
• Adsorption of NO, NO CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation8
• Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study7
• Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation6
• Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method5
• A density functional theory study on the [3+2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms5
• Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms5
• On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study4