45 results on '"Sarma, Manabendra"'
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2. Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts
3. Spintronics on Demand: Optically Tunable Kondo-Type Phenomena in Germanene-Azobenzene Single-Molecule Junctions
4. Deciphering the Internal Conversion Processes Involved in the Photochemical Ring-Opening of 1,3-Cyclohexadiene by Symmetric sp2-Carbon Substitutions
5. Implications of Efficient and Selective NO and NO2 Detection via Surface Functionalized h-B2S2 Monolayer
6. Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts
7. Unveiling the Noncovalent Interaction of Thiazol‐2‐ylidene and its Derivatives as N‐heterocyclic Carbene with Different Proton Donor Molecules
8. Inhibition of amyloid β1–42 peptide aggregation by newly designed cyclometallated palladium complexes
9. Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study
10. Design and synthesis of piano-stool ruthenium(II) complexes and their studies on the inhibition of amyloid β (1–42) peptide aggregation
11. A Computational Insight on the Noncovalent Interactions of Aminothiazole-based Palladium(II) Complexes with DNA as a Potent Anticancer Agent
12. Torsional Rotation in Ditopic Receptor Host and its Complex Formation with Resorcinol Guest: A Computational Study
13. The first HyDRA challenge for computational vibrational spectroscopy
14. The first HyDRA challenge for computational vibrational spectroscopy
15. Evidence for intrinsic defects and nanopores as hotspots in 2D PdSe2 dendrites for plasmon-free SERS substrate with a high enhancement factor
16. Pyridinic Dominance N-Doped Graphene: A Potential Material for SO2 Gas Detection
17. Exploring π-π Interactions and Electron Transport in Complexes Involving Hexacationic Host and PAH Guest: A Promising Avenue for Molecular Devices
18. Probing the dynamic behaviour and magnetic identification of seven coordinated Mn(ii) complexes: a combined AIMD and multi-reference approach
19. Room Temperature Exciton Formation and Robust Optical Properties of CVD-Grown Ultrathin Bi2O2Se Crystals on Arbitrary Substrates
20. Computational insight into a mechanistic overview of water exchange kinetics and thermodynamic stabilities of bis and tris-aquated complexes of lanthanides
21. The first HyDRA challenge for computational vibrational spectroscopy
22. Perturbing π‐clouds with Substituents to Study the Effects on Reaction Dynamics of gauche‐1,3‐Butadiene to Bicyclobutane Electrocyclization
23. Unraveling the Mechanistic Pathway for the Dual Fluorescence in Green Fluorescent Protein (GFP) Chromophore Analogue: A Detailed Theoretical Investigation
24. Tropospheric Oxidation of Dichlorotetrafluoropropene (CF3─CF═CCl2) Initiated by OH Radical: Reaction Mechanisms, Kinetic Studies, and Atmospheric Implications
25. Ultra-High Stokes Shift in Polycyclic Chromeno[2,3-b]Indoles
26. 3D Luminescent Amide-Functionalized Cadmium Tetrazolate Framework for Selective Detection of 2,4,6-Trinitrophenol
27. Low-Energy Electron Interaction with the Phosphate Group in DNA Molecule and the Characteristics of Single-Strand Break Pathways
28. The role of the shape resonance state in low energy electron induced single strand break in 2′-deoxycytidine-5′-monophosphate
29. Low energy electron induced cytosine base release in 2′-deoxycytidine-3′-monophosphate via glycosidic bond cleavage: A time-dependent wavepacket study
30. Effect of quantum tunneling on single strand breaks in a modeled gas phase cytidine nucleotide induced by low energy electron: A theoretical approach
31. Investigation of dissociative electron attachment to 2′-deoxycytidine-3′-monophosphate using DFT method and time dependent wave packet approach
32. Time dependent wave packet treatment of 2ΠgN2− and 3Σ−NO− shape resonances using two‐dimensional surfaces for electron‐N2 and NO interactions
33. Vibrational excitation resulting from electron capture in LUMO of F2 and HCl – A treatment using the time-dependent wave packet approach#
34. Low-Energy Electron-Induced Single Strand Breaks in 2′-Deoxycytidine-3′-monophosphate Using the Local Complex Potential Based Time-Dependent Wave Packet Approach
35. Laser assisted control of selective bond dissociation in HOD–some mechanistic insights
36. An Examination of the Expectation Value Profiles for Average Stretch and Momentum in O−H and O−D Bonds of the HOD Molecule To Determine Their Role in Selective Photodissociation
37. Role of Photolysis Frequency in Enhanced Selectivity and Yield for Controlled Bond Breaking in HOD
38. Mechanistic investigation of vibrational fine structure in e-H2 scattering using local complex potential-based time dependent wave packet approach
39. Calculation of vibrational excitation cross-sections in resonant electron-molecule scattering using the time-dependent wave packet (TDWP) approach with application to the 2Π CO− shape resonance
40. Selective control of HOD photodissociation using CW lasers
41. Selective photodissociation of O–H and O–D bonds from ground vibrational state of HOD using simple UV pulses
42. Simple systematization of vibrational excitation cross-section calculations for resonant electron-molecule scattering in the boomerang and impulse models
43. Local Complex Potential Based Time Dependent Wave Packet Approach to Calculation of Vibrational Excitation Cross-sections in e-N[sub 2], e-H[sub 2] and e-CO Scattering
44. Selective control of photodissociation in deutereted water molecule HOD
45. Selective control of HOD photodissociation using low quanta O–D excitation and field optimized initial state (FOIST) based combination of states and colors
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