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13C and 207Pb NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment

artículo científico publicado en 2019

Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method

artículo científico publicado en 2017

Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO

article

DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(iv) porphyrin

scientific article published on 21 May 2020

Dipole polarizability of alkali-metal (Na, K, Rb)-alkaline-earth-metal (Ca, Sr) polar molecules: prospects for alignment.

artículo científico publicado en 2014

Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X = CF3, C3N3Ph2)

scientific article published on 07 January 2019

Quantum Chemical Studies on Electron-Accepting Overcrowded Ethylene with a Polarizable Skeleton.

artículo científico publicado en 2017

Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π-cation radical complexes: A dft study

artículo científico publicado en 2019

Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence

scientific article published on 09 April 2020

Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses

artículo científico publicado en 2017

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