60 results on '"Rapacioli, Mathias"'
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2. PDRs4All. VIII. Mid-infrared emission line inventory of the Orion Bar
3. PDRs4All
4. Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory
5. Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
6. Chapter 5. DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments
7. Low-Energy Transformation Pathways between Naphthalene Isomers
8. Dissipative friction dynamics within the density-functional based tight-binding scheme
9. Emission spectra of fullerenes: Computational evidence for blackbody-like radiation due to structural diversity and electronic similarity
10. Structures and stabilities of PAH clusters solvated by water aggregates: the case of the pyrene dimer
11. Electronic effects in the dissociative ionisation of pyrene clusters
12. Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties
13. PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars
14. Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene
15. Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
16. Hydrogenation of C24 Carbon Clusters: Structural Diversity and Energetic Properties
17. Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au$$_{20}^{-}$$
18. Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano
19. Chapter 5. Modelling polycyclic aromatic hydrocarbons and their derivatives
20. Dynamical simulation of collision-induced dissociation of pyrene dimer cation
21. Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations
22. Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene
23. Threshold collision induced dissociation of pyrene cluster cations
24. Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges
25. Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge
26. Density-functional tight-binding: basic concepts and applications to molecules and clusters
27. Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets
28. Thermal evaporation of pyrene clusters
29. Structures and Energetics of Neutral and Cationic Pyrene Clusters
30. Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes
31. Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases
32. Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold
33. Au147 nanoparticles: Ordered or amorphous?
34. Melting of the Au20 Gold Cluster: Does Charge Matter?
35. Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study
36. Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation
37. Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice
38. PAH chemistry at eV internal energies. 2. Ring alteration and dissociation
39. PAH chemistry at eV internal energies. 1. H-shifted isomers
40. Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
41. Theoretical investigation of the solid–liquid phase transition in protonated water clusters
42. Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach
43. Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk
44. An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
45. Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies
46. ChemInform Abstract: Modelling Polycyclic Aromatic Hydrocarbons and Their Derivatives
47. Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
48. Energetic processing of PAHs: isomerisation and dissociation
49. STRUCTURE AND ELECTRONIC PROPERTIES OF IONIZED PAH CLUSTERS
50. A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
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