475 results on '"Kroes, Geert-Jan"'
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2. Photodesorption of H2O, HDO, and D2O ice and its impact on fractionation
3. Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals
4. Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles
5. Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices
6. Scattering at condensed-phase surfaces: general discussion.
7. Scattering in extreme environments: general discussion.
8. Dissociative chemisorption of O2 on Al(111): dynamics on a potential energy surface computed with a non-selfconsistent screened hybrid density functional approach.
9. Molecular dynamics study of photodissociation of water in crystalline and amorphous ice
10. Photodissociation of water in crystalline ice: a molecular dynamics study
11. Reactive and Nonreactive Scattering of H₂ from a Metal Surface Is Electronically Adiabatic
12. Chemically accurate simulation of dissociative chemisorption of D2 on Pt(1 1 1)
13. Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics
14. Elementary Molecule–Surface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations
15. Correction to “Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not”
16. Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values.
17. Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics.
18. Apparent failure of the Born—Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper
19. Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1).
20. An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation.
21. HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments.
22. Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111).
23. Frontiers in Surface Scattering Simulations
24. Correction to “Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)”
25. Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
26. Simulating Highly Activated Sticking of H2on Al(110): Quantum versus Quasi-Classical Dynamics
27. Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211).
28. Performance of made simple meta-GGA functionals with rVV10 nonlocal correlation for H2 + Cu(111), D2 + Ag(111), H2 + Au(111), and D2 + Pt(111)
29. Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation
30. Elementary Molecule–Surface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations
31. Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H2 + Cu(111), D2 + Ag(111), H2 + Au(111), and D2 + Pt(111)
32. Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211)
33. Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
34. Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)
35. Orbital-free density functional theory applied to NaAlH4
36. Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
37. Protons colliding with ice: Bouncing, sticking, splashing
38. A density functional theory study of Ti-doped NaAlH 4 clusters
39. The H–D isotope effect in the stability of lithium alanate
40. Identifying spectator bonds in modeling reactions: OH + CO → H + CO 2
41. Quantum theory of dissociative chemisorption on metal surfaces
42. Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)
43. Towards a chemically accurate description of reactions of molecules with transition metal surfaces
44. Correction to “Quantum Dynamics of Dissociative Chemisorption of H2 on the Stepped Cu(211) Surface″
45. Theoretical calculation of the energy of formation of LiBH 4
46. Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface†.
47. Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111).
48. Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model.
49. Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems.
50. Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional.
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