143 results on '"Farantos, Stavros C."'
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2. Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics.
3. Hamiltonian thermodynamics in the extended phase space: a unifying theory for non-linear molecular dynamics and classical thermodynamics
4. Hamiltonian flow over saddles for exploring molecular phase space structures
5. Non-linear vibrational modes in biomolecules: A periodic orbits description
6. Roaming dynamics in ketene isomerization
7. Bifurcation effects and patterns in the vibrational excited states of isotopically substituted water
8. Periodic orbits and vibrational wave functions for DCP: nonlinear resonances in isotopically substituted molecules
9. State-specific tunneling lifetimes from classical trajectories: H-atom dissociation in electronically excited pyrrole.
10. Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone.
11. Water clusters: the (H2O)64 case
12. A regular isomerization path among chaotic vibrational states of [formula omitted]
13. Glycine interaction with carbon nanotubes: An ab initio study
14. Mass spectra and structures of Cu +Rg n clusters (Rg = Ne, Ar)
15. Roaming dynamics in ion-molecule reactions: Phase space reaction pathways and geometrical interpretation.
16. Mass spectra and theoretical modeling of Li +Ne n, Li +Ar n and Li +Kr n clusters
17. Non-linear dynamics of the photodissociation of nitrous oxide: Equilibrium points, periodic orbits, and transition states.
18. Periodic orbits in biological molecules: Phase space structures and selectivity in alanine dipeptide.
19. Resonances of CH2(ã 1A1) and their roles in unimolecular and bimolecular reactions.
20. The Huggins band of ozone: A theoretical analysis.
21. The Huggins band of ozone: Unambiguous electronic and vibrational assignment.
22. The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations.
23. Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited.
24. Coordination of Ti cation embedded in argon clusters
25. A periodic orbit bifurcation analysis of vibrationally excited isotopologues of sulfur dioxide and water molecules: symmetry breaking substitutions
26. Vibrational resonances and CuB displacement controlled by proton motion in cytochrome c oxidase
27. Heme cavity dynamics of photodissociated CO from [ba.sub.3]-cytochrome c oxidase: the role of ring-D propionate
28. Energy localization in molecules, bifurcation phenomena, and their spectroscopic signatures: the global view
29. Assigning vibrational spectra of ferryl-oxo intermediates of cytochrome c oxidase by periodic orbits and molecular dynamics
30. Analysis of the H[O.sub.2] vibrational spectrum on an accurate ab initio potential energy surface
31. High order finite difference algorithms for solving the Schrodinger equation in molecular dynamics.
32. Normal mode and isomerization bending states in HCP: Periodic orbit assignment and spectroscopic signature.
33. The photodissociation of O3: A classical dynamical approach for the interpretation of the recurrences in the autocorrelation function.
34. On the vibrational Born–Oppenheimer separation scheme for molecules with regular and chaotic states.
35. Quantum and classical vibrational chaos in floppy molecules.
36. Highly excited vibrational states of HCP and their analysis in terms of periodic orbits: The...
37. Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics.
38. Non-linear Vibrational Modes in Biomolecules: a Periodic Orbits Description
39. Grid computing multiple shooting algorithms for extended phase space sampling and long time propagation in molecular dynamics
40. Exploring the topography of free energy surfaces and kinetics of cytochrome c oxidases interacting with small ligands
41. QM/MM Calculations on Cyto-chrome c Oxidase: Probing of electron and proton pump coupling
42. Towards the Understanding of His411-FeIV=O Spectroscopic Properties in Ferryl Intermediate of Cytochrome c Oxi-dase + O2 Reaction: A Theoretical QM/MM, MD Approach
43. The Study of cyto-chrome c Oxidase on the EGEE Grid
44. EGEE: Applications in Classical and Quantum Molecular Dynamics
45. Roaming: A Phase Space Perspective.
46. Roaming dynamics in ketene isomerization.
47. SIMU Challenges in Molecular Simulations: Bridging the Length- and Timescales gap
48. Toward Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction.
49. BackMatter.
50. Applications.
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