27 results on '"Pal, Sourav"'
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2. Synchronous Proton‐Hydride Transfer by a Pyrazole‐Functionalized Protic Mn(I) Complex in Catalytic Alcohol Dehydrogenative Coupling.
3. A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal‐Organic Framework.
4. Activation and Conversion of Molecular Nitrogen to the Precursor of Ammonia on Silicon Substituted Cyclo[18]Carbon: a DFT Design.
5. The Decisive Role of Spin States and Spin Coupling in Dictating Selective O2 Adsorption in Chromium(II) Metal–Organic Frameworks**.
6. Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach.
7. Resonance study: Effect of partial triples excitation using complex absorbing potential‐based Fock‐space multi‐reference coupled cluster.
8. 2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications.
9. Lower scaling approximation to EOM‐CCSD: A critical assessment of the ionization problem.
10. Strategic Preparation of Efficient and Durable NiCo Alloy Supported N-Doped Porous Graphene as an Oxygen Evolution Electrocatalyst: A Theoretical and Experimental Investigation.
11. Computational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers.
12. Electron attachment to DNA and RNA nucleobases: An EOMCC investigation.
13. Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework.
14. Fock space multireference coupled cluster theory: Study of shape resonance.
15. Friedel-Crafts Acylation Reactions Using Esters.
16. Effect of solvents having different dielectric constants on reactivity: A conceptual DFT approach.
17. Intermediate Hamiltonian Hilbert space coupled cluster method: Theory and pilot application.
18. Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method.
19. Density Functional Investigations of Electronic Structure and Dehydrogenation Reactions of Al- and Si-Substituted Magnesium Hydride.
20. Electron correlation effects in target molecule in low-energy e.
21. An open-shell coupled-cluster response method for static properties.
22. Quantum mechanical studies on dioxin‐imprinted polymer precursor composites: Fundamental insights to enhance the binding strength and selectivity of biomarkers.
23. ChemInform Abstract: Friedel-Crafts Acylation Reactions Using Esters.
24. Metallo-Antiaromatic Al4Na4 and Al4Na-3 Compounds: A Theoretical Investigation.
25. ChemInform Abstract: Microwave Specific Wolff Rearrangement of α-Diazoketones and Its Relevance to the Nonthermal and Thermal Effect.
26. Switchable activity of a Ru catalyst bearing an annulated mesoionic carbene ligand for oxidation of primary amines.
27. The Decisive Role of Spin States and Spin Coupling in Dictating Selective O2 Adsorption in Chromium(II) Metal–Organic Frameworks.
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