Author Details

Marahatta, Anant Babu

  • Vol 16, No 1 (2019) - Articles
    A DFT Analysis for the Electronic Structure, Mulliken Charges Distribution and Frontier Molecular Orbitals of Monolayer Graphene Sheet
    Abstract  PDF
  • Vol 16, No 2 (2019) - Articles
    Effect of n-Type Dopant Nitrogen in the Structure and Atomic Charges Distribution of Monolayer Graphene Sheet: A DFT Analysis
    Abstract  PDF
  • Vol 18, No 2 (2020) - Articles
    Theoretical Study on Microhydration of Bisulfate Ions [HSO4− (H2O)n] n = 0−3,5
    Abstract  PDF
  • Vol 19, No 1 (2020) - Articles
    DFT Study on Ground State Electronic Structures of Simple to Complex Molecular Specimens
    Abstract  PDF
  • Vol 19, No 2 (2020) - Articles
    Computational Study on Electronic Structure, Atomic Charges Distribution and Frontier Molecular Orbitals of Butadiene: General Features for Diels-Alder Reaction
    Abstract  PDF
  • Vol 20, No 1 (2020) - Articles
    Comparative Theoretical Study on the Electronic Structures of the Isolated Molecular Gyroscopes with Polar and Nonpolar Phenylene Rotator
    Abstract  PDF
  • Vol 20, No 2 (2020) - Articles
    Towards Understanding the Stabilities of Hydrated Vanadium (V) Complex Ions and the Pathway of V2O5 Precipitation in Catholyte Solution of Vanadium Redox Flow Battery
    Abstract  PDF
  • Vol 22, No 2 (2020) - Articles
    Quantum−Mechanical Investigation of Chemical Energetics and Electronic Stabilities of Microhydrated Protons [H+(H2O)n]
    Abstract  PDF
  • Vol 23, No 2 (2020) - Articles
    Insights into the Chemical Bonding in Microhydrated Protons from Molecular Orbital and Population Analysis Methods
    Abstract  PDF
  • Vol 24, No 1 (2020) - Articles
    Coordination Chemistry of Vanadium Aquo Complex Ions in Oxidation States +II, +III, +IV, and +V: A Hybrid-Functional DFT Study
    Abstract  PDF
  • Vol 25, No 1 (2021) - Articles
    Chemical Energetics and Atomic Charges Distribution of Variably Sized Hydrated Sulfate Clusters in the light of Density Functional Theory
    Abstract  PDF
  • Vol 27, No 2 (2021) - Articles
    The QSPR Studies of [SO4 (H2O)n]2−, n = 1-4, 16 Clusters through Quantum-Chemical Descriptors
    Abstract  PDF
  • Vol 28, No 2 (2021) - Articles
    A Quantum Mechanical Viewpoint on Structural Stability of the Smallest Hydrated Sulfate Cluster [SO4(H2O)3]2-
    Abstract  PDF
  • Vol 41, No 1 (2023) - Articles
    Performance Evaluation of DFTB1 and DFTB2 Methods in reference to the Crystal Structures and Molecular Energetics of Siloxaalkane Molecular Compass
    Abstract  PDF
  • Vol 42, No 2 (2024) - Articles
    DFTB1 and DFTB2 Based Real-Time Flipping Motion Studies of Central Phenylene Rotator of Crystalline Siloxaalkane Molecular Gyroscope
    Abstract  PDF
  • Vol 44, No 1 (2024): In Press - Articles
    Applications of Radial Distribution Function (RDFg(r)) Tool in Statistical Analyses of Microcanonical Ensembles
    Abstract  PDF