Marahatta, Anant Babu
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Vol 16, No 1 (2019) - Articles
A DFT Analysis for the Electronic Structure, Mulliken Charges Distribution and Frontier Molecular Orbitals of Monolayer Graphene Sheet
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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
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Vol 18, No 2 (2020) - Articles
Theoretical Study on Microhydration of Bisulfate Ions [HSO4− (H2O)n] n = 0−3,5
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Vol 19, No 1 (2020) - Articles
DFT Study on Ground State Electronic Structures of Simple to Complex Molecular Specimens
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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
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Vol 20, No 1 (2020) - Articles
Comparative Theoretical Study on the Electronic Structures of the Isolated Molecular Gyroscopes with Polar and Nonpolar Phenylene Rotator
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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
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Vol 22, No 2 (2020) - Articles
Quantum−Mechanical Investigation of Chemical Energetics and Electronic Stabilities of Microhydrated Protons [H+(H2O)n]
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Vol 23, No 2 (2020) - Articles
Insights into the Chemical Bonding in Microhydrated Protons from Molecular Orbital and Population Analysis Methods
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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
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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
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Vol 27, No 2 (2021) - Articles
The QSPR Studies of [SO4 (H2O)n]2−, n = 1-4, 16 Clusters through Quantum-Chemical Descriptors
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Vol 28, No 2 (2021) - Articles
A Quantum Mechanical Viewpoint on Structural Stability of the Smallest Hydrated Sulfate Cluster [SO4(H2O)3]2-
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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
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Vol 42, No 2 (2024) - Articles
DFTB1 and DFTB2 Based Real-Time Flipping Motion Studies of Central Phenylene Rotator of Crystalline Siloxaalkane Molecular Gyroscope
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Vol 44, No 1 (2024): In Press - Articles
Applications of Radial Distribution Function (RDFg(r)) Tool in Statistical Analyses of Microcanonical Ensembles
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ISSN: 2509-0119