Energy Decomposition Analysis Coupled with Natural Orbitals for Chemical Valence and Nucleus-Independent Chemical Shift Analysis of Bonding, Stability, and Aromaticity of Functiona...

por Gorantla, Sai Manoj N. V. T., Mondal, Kartik Chandra
Publicado 2021

EDA–NOCV Calculation for Efficient N(2) Binding to the Reduced Ni(3)S(8) Complex: Estimation of Ni–N(2) Intrinsic Interaction Energies

por Gorantla, Sai Manoj N. V. T., Mondal, Kartik Chandra
Publicado 2021

Estimations of Fe–N(2) Intrinsic Interaction Energies of Iron–Sulfur/Nitrogen–Carbon Sites: A Deeper Bonding Insight by EDA-NOCV Analysis of a Model Complex of the Nitrogenase Cofa...

por Gorantla, Sai Manoj N. V. T., Mondal, Kartik Chandra
Publicado 2021

Estimations of Fe(0/−1)–N(2) interaction energies of iron(0)-dicarbene and its reduced analogue by EDA-NOCV analyses: crucial steps in dinitrogen activation under mild conditions...

por Gorantla, Sai Manoj N. V. T., Chandra Mondal, Kartik
Publicado 2022

Stabilization of Linear C(3) by Two Donor Ligands: A Theoretical Study of L‐C(3)‐L (L=PPh(3), NHC(Me), cAAC(Me))

por Gorantla, Sai Manoj N. V. T., Pan, Sudip, Mondal, Kartik Chandra, Frenking, Gernot
Publicado 2020

Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L′)PSi(X)(L)

por Gorantla, Sai Manoj N. V. T., Francis, Maria, Roy, Sudipta, Mondal, Kartik Chandra
Publicado 2021

Dinitrogen Binding and Activation: Bonding Analyses of Stable V(III/I)–N(2)–V(III/I) Complexes by the EDA–NOCV Method from the Perspective of Vanadium Nitrogenase

por Chauhan, Akshay, Karnamkkott, Harsha S., Gorantla, Sai Manoj N. V. T., Mondal, Kartik Chandra
Publicado 2022

Bonding and stability of dinitrogen-bonded donor base-stabilized Si(0)/Ge(0) species [(cAAC(Me)–Si/Ge)(2)(N(2))]: EDA-NOCV analysis

por Karnamkkott, Harsha S., Gorantla, Sai Manoj N. V. T., Devi, Kavita, Tiwari, Geetika, Mondal, Kartik Chandra
Publicado 2022

Group 6 Hexacarbonyls as Ligands for the Silver Cation: Syntheses, Characterization, and Analysis of the Bonding Compared with the Isoelectronic Group 5 Hexacarbonylates

por Bohnenberger, Jan, Kratzert, Daniel, Gorantla, Sai Manoj N. V. T., Pan, Sudip, Frenking, Gernot, Krossing, Ingo
Publicado 2020

Chemical Bonding in Homoleptic Carbonyl Cations [M{Fe(CO)(5)}(2)](+) (M=Cu, Ag, Au)

por Pan, Sudip, Gorantla, Sai Manoj N. V. T., Parasar, Devaborniny, Dias, H. V. Rasika, Frenking, Gernot
Publicado 2021