23 results on '"Champagne, BenoIt"'
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2. Preface
3. The Boron conundrum: the case of cationic clusters with n = 2–20
4. Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms
5. Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies
6. Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
7. Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method
8. Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system
9. Combining molecular dynamics with Monte Carlo simulations: implementations and applications
10. Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer
11. Is there an exact potential energy surface?
12. Time-dependent density functional theory study of charge transfer in collisions
13. Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory
14. A simple DFT-based diagnostic for nondynamical correlation
15. Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces
16. Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
17. Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction
18. From atoms to biomolecules: a fruitful perspective
19. Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study
20. Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems
21. S5 graphs as model systems for icosahedral Jahn–Teller problems
22. Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study
23. Radical electrophilicities in solvent
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