76 results on '"Pal, Sourav"'
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2. Auger decay rates of core hole states using equation of motion coupled cluster method
3. 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): A highly efficient catalyst in glycerol carbonate synthesis
4. Probing non-classicality of primordial gravitational waves and magnetic field through quantum Poincare sphere
5. Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study
6. Polarizability of few electron quantum dots: Extended coupled-cluster response approach
7. A first principle investigation on the thermal stability of a golden fullerene: A case study of Au32
8. Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
9. On q-commuting co-extensions and q-commutant lifting.
10. Extended coupled cluster for Raman and infrared spectra of small molecules
11. Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory
12. Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn–Sham approach for calculation of dipole–quadrupole polarizability
13. Probing Lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: A periodic density functional study
14. Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory
15. Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction
16. Bond length variations: Electron number profiles and transferable atomic sizes
17. First principles calculations of thermal equations of state and thermodynamical properties of MgH 2 at finite temperatures
18. Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory
19. Analytically continued Fock space multi-reference coupled-cluster theory: Application to the shape resonance
20. On the single-root approach within the framework of coupled-cluster theory in Fock space
21. A fully relaxed extended coupled-cluster approach for molecular properties
22. DFT and local reactivity descriptor studies on the nitrogen sorption selectivity from air by sodium and calcium exchanged zeolite-A
23. Weak interaction between HCHY (Y=O, S) and LiCl: a theoretical study
24. Molecular property calculations for excited states using a multireference coupled-cluster approach
25. Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method
26. Activity-guided development of potent and selective toll-like receptor 9 antagonists.
27. 2D MoS2-MoSe2 and MoS2-NbS2 lateral heterostructures as anode materials for LIBs/SIBs.
28. Relativistic equation-of-motion coupled-cluster method for the electron attachment problem.
29. Extended coupled-cluster approach for magnetizabilities of small molecules
30. Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
31. A model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5
32. Ionization potential and structure relaxation of adenine, thymine, guanine and cytosine bases and their base pairs: A quantification of reactive sites
33. Effects of conjugation length and donor–acceptor functionalization on the non-linear optical properties of organic push–pull molecules using density functional theory
34. Electric properties of BH, CO and H2O molecules by density functional response approach
35. Study of constant term for electron–molecule scattering: F 2, H 2CO and H 2O target examples
36. Synthesis and characterization of new potent TLR7 antagonists based on analysis of the binding mode using biomolecular simulations.
37. Structure theorems for operators associated with two domains related to μ-synthesis.
38. Dedication
39. Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study.
40. Hardness as a function of polarizability in a reaction profile
41. Behaviour of operational hardness: a critical study
42. Multiple perturbation approach: bounds to various order response
43. Fock-space multireference coupled-cluster theory. fourth-order corrections to the ionization potential
44. Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations
45. Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde
46. An extended coupled-cluster functional for molecular properties: study of an analytical and numerical approach
47. Studies on diacetylene complexes with water and ammonia
48. Structure, energetics and bonding of diacetylene complexes with hydrogen fluoride. A theoretical investigation
49. Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities.
50. Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
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