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Abbreviation : CDA
Long Form : charge decomposition analysis
No. Year Title Co-occurring Abbreviation
2019 Complexation of luteolin with lead (II): Spectroscopy characterization and theoretical researches. ---
2018 Charge transfer interactions of pyrazine with Ag12 clusters towards precise SERS chemical mechanism. DDA, LSPR, NBO, NCs, NPA, SERS
2018 Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1). FMO
2017 Adsorption of 5f-electron atoms (ThCm) on graphene surface: An all-electron ZORA-DFT study. MO
2017 Theoretical study of Ni+ assisted C-C and C-H bond activations of propionaldehyde in the gas phase. AIM, ELF
2016 Donor-driven conformational flexibility in a real-life catalytic dicopper(ii) peroxo complex. DFT
2016 Theoretical Insights into Halogenated Uranium Cyanide/Isocyanide Compounds. AIM
2015 Pyridine versus acetonitrile coordination in rhodium-N-heterocyclic carbene square-planar complexes. NHC
2015 Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2). AIM, ELF, NBO, OPDOS
10  2015 The Effect of the Electronic Nature of Spectator Ligands in the C-H Bond Activation of Ethylene by Cr(III) Silicates: An ab initio Study. PE
11  2013 Face-to-face stacks of trinuclear gold(I) trihalides with benzene, hexafluorobenzene, and borazine: impact of aromaticity on stacking interactions. CTCs, EDA, ESID, int, int, pff
12  2013 Shedding light on the bonding, photophysical and magnetotropic properties of triangular Pt3 complexes and their "open-face" TlPt3 half-sandwiches. DFT, EDA, PAs
13  2013 The molecular, electronic, bonding, and photophysical features of the [(c-Pt3)Tl(c-Pt3)]+ inorganic metallocenes. cd, EDA, LOL, NBO, RDG
14  2012 Electronic spectroscopy and computational studies of glutathionylco(III)balamin. cpcm, d,p, DFT, ECD, ECDA, MOs, NTOs, TD-DFT
15  2012 Molecular and electronic structure, magnetotropicity and absorption spectra of benzene-trinuclear copper(I) and silver(I) trihalide columnar binary stacks. EDA
16  2012 On the isomerization of cyclooctyne into cycloocta-1,3-diene: synthesis, characterization and structure of a dinuclear platinum(II) complex with a mu-eta2:eta2-1,3-COD ligand. EDA, ESI-MS, NBO
17  2011 Characterization of Tunable Radical Metal-Carbenes: Key Intermediates in Catalytic Cyclopropanation. DFT, NBO
18  2011 Theoretical insights into the nature of nickel-carbon dioxide interactions in Ni(PH3)2(eta2-CO2). DAFH, ELF, NBO, QTAIM
19  2008 Complex formation between anisole and boron trifluoride: structural and binding properties. ---
20  2007 Air-stable, convenient to handle Pd based PEPPSI (pyridine enhanced precatalyst preparation, stabilization and initiation) themed precatalysts of N/O-functionalized N-heterocyclic carbenes and its utility in Suzuki-Miyaura cross-coupling reaction. NHC
21  2005 Electrospray mass spectrometric and DFT study of substituent effects in Ag(+) complexation to polycyclic aromatic hydrocarbons (PAHs). AN, CPaPH, ES-MS, NICS, PAHs, PH, Py
22  2003 Sulfide and sulfoxide oxidations by mono- and diperoxo complexes of molybdenum. A density functional study. ---