26 results on '"Salahub, Dennis R."'
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2. Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study
3. Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: ?Loc.3? approximation
4. DFT study of the structural and electronic properties of small Nin (n=2-4) clusters
5. Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's1A1 manifold
6. Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al4 and Al4+1
7. Investigation of M�ssbauer parameters for a set of iodine compounds using gradient-corrected density functional theory
8. Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al 4 and Al 4 +1
9. The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures
10. On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states
11. A density functional study of the interaction of CO2 with a Pd atom
12. Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study.
13. Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface
14. The accurate calculation of dipole moments and dipole polarizabilities using Gaussian-based density functional methods
15. Quintet electronic states of MoO: Gaussian density functional calculations
16. Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: Loc.3 approximation.
17. DFT study of the structural and electronic properties of small Ni n ( n=2-4) clusters.
18. Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al.
19. Investigation of Mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory.
20. On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states.
21. A density functional study of the interaction of CO2 with a Pd atom.
22. Eigenvalue search by diagonalization in the scattered wave method.
23. Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1 A1 manifold.
24. DFT study of the structural and electronic properties of small Ni<INF>n</INF> (n=24) clusters
25. Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al<INF>4</INF> and Al<INF>4</INF><SUP>+1</SUP>
26. Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's <SUP>1</SUP><TOGGLE>A</TOGGLE><INF>1</INF> manifold
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