34 results on '"Adamo, Carlo"'
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2. Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals
3. The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy
4. Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory
5. Atoms and bonds in molecules: topology and properties
6. Helical molecular redox actuators with pancake bonds?
7. Relations between real molecules through abstract molecules: the reference cluster approach
8. Hermitian 'chemical' Hamiltonian: an alternative ab initio method
9. Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich–Wilsonian B-matrix
10. Use of graphics processing units for effi cient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature
11. Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states
12. A second-order multi-reference quasiparticle-based perturbation theory
13. Novel orthogonalization and biorthogonalization algorithms : Towards multistate multiconfiguration perturbation theory
14. Second-order Møller–Plesset perturbation (MP2) theory at finite temperature: relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method
15. Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions
16. Efficient calculation of the density response function from generalized polarizabilities
17. Combination of many-body perturbation theory and quantum electrodynamics
18. Excitation energies from time-dependent generalized valence bond method
19. PNOF5 calculations based on the 'thermodynamic fragment energy method': as test cases
20. Spin contamination and noncollinearity in general complex Hartree–Fock wave functions
21. Unconventional bond functions for quantum chemical calculations
22. Photodissociation dynamics of the ion initiated by several different laser pulses
23. Metallic and semiconducting 1D conjugated polymers based on repeating units in poly(sulfur acetylide)
24. The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@
25. Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology
26. A QM/MM program using frozen localized orbitals and the Huzinaga equation
27. Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom
28. Local random phase approximation with projected oscillator orbitals
29. Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations
30. A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
31. On the non-integer number of particles in molecular system domains: treatment and description
32. Hydrocarbon chains and rings: bond length alternation in finite molecules
33. Topological coordinates for bar polyhex carbon structures
34. Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján
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