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Abbreviation : ETS
Long Form : extended transition state
No. Year Title Co-occurring Abbreviation
2018 A dinuclear Cu(i)-mediated complex: Theoretical studies of the G2Cu2 4+ cluster ion. DFT-D, DLPNO
2018 Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2). bam
2018 Salt Bridge in Ligand-Protein Complexes-Systematic Theoretical and Statistical Investigations. NOCV
2017 Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence. EDA, NOCV
2015 Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis. ADF, Cp, DEF, EDA, GAMESS, LP, NBO, NEDA, POL
2013 A theoretical analysis of supported quintuple and quadruple chromium-chromium bonds. NOCV
2013 Role played by isopropyl substituents in stabilizing the putative triple bond in Ar'EEAr' [E = Si, Ge, Sn; Ar' = C6H3-2,6-(C6H3-2,6-Pr(i)2)2] and Ar*PbPbAr* [Ar* = C6H3-2,6-(C6H2-2,4,6-Pr(i)3)2]. NOCV
2013 Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: an insight from static and molecular dynamics simulations. HOMO, LUMO, TS
2012 Analysis of the putative Cr-Cr quintuple bond in Ar'CrCrAr' (Ar' = C6H3-2,6(C6H3-2,6-Pr(i)2)2 based on the combined natural orbitals for chemical valence and extended transition state method. NOCV
10  2009 A Combined Charge and Energy Decomposition Scheme for Bond Analysis. NOCV
11  2006 Relativistic density functional theory study of dioxoactinide(VI) and -(V) complexation with alaskaphyrin and related Schiff-base macrocyclic ligands. DFT