820 results on '"Kraka, Elfi"'
Search Results
2. XInsight: Revealing Model Insights for GNNs with Flow-based Explanations
3. Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor
4. Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study
5. Exploring Jahn-Teller distortions: a local vibrational mode perspective
6. Local vibrational mode theory meets graph theory: Complete and non-redundant local mode sets
7. Weak and strong n interactions between two monomers--assessed with local vibrational mode theory
8. Characterizing guanine’s binding modes with potential Ru(II) monofunctional adducts: A local vibrational mode study
9. The pKa rule in light of local mode force constants
10. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach
11. Contributors
12. Featuring a new computational protocol for the estimation of intensity and overall quantum yield in lanthanide chelates with applications to Eu(III) mercapto-triazole Schiff base ligands
13. Theoretical insights into the linear relationship between [formula omitted] values and vibrational frequencies
14. Pivotal role of water molecules in the photodegradation of pymetrozine: New insights for developing green pesticides
15. SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability.
16. Analysis of spectator chemical bonds in SN2@C and @Si reaction mechanisms in the gas phase
17. Extraction of uranyl from spent nuclear fuel wastewater via complexation - a local vibrational mode study
18. Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor
19. Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)
20. Chemical Bonding in Homogenous Catalysis – Seen Through the Eyes of Vibrational Spectroscopy
21. Pancake Bonding Seen through the Eyes of Spectroscopy
22. Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe2.
23. Ligand Characterization and DNA Intercalation of Ru(II) Polypyridyl Complexes: A Local Vibrational Mode Study.
24. Metal–ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory.
25. Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals.
26. Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores.
27. Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)
28. Local vibrational force constants – From the assessment of empirical force constants to the description of bonding in large systems
29. Local Vibrational Mode Theory Meets Graph Theory: Complete and Non-Redundant Local Mode Sets
30. Mechanistic Insights into S-Depalmitolyse Activity of Cln5 Protein Linked to Neurodegeneration and Batten Disease: A QM/MM Study
31. On the formation of CN bonds in Titan’s atmosphere—a unified reaction valley approach study
32. Iron–histidine bonding in bishistidyl hemoproteins–A local vibrational mode study.
33. Hydrogen Sulfide Ligation in Hemoglobin I of Lucina pectinata─A QM/MM and Local Mode Study
34. Automated and accurate protein structure description: Distribution of Ideal Secondary Structural Units in Natural Proteins
35. Classification of Supersecondary Structures in Proteins Using the Automated Protein Structure Analysis Method
36. Projecting Three-dimensional Protein Structure into a One-dimensional Character Code Utilizing the Automated Protein Structure Analysis Method
37. Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)
38. Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study.
39. A revised formulation of the generalized subsystem vibrational analysis (GSVA)
40. Description of an unusual hydrogen bond between carborane and a phenyl group
41. Linear versus Bent Uranium(II) Metallocenes─A Local Vibrational Mode Study
42. Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential
43. THE LOCAL VIBRATIONAL MODE THEORY: AN EFFICIENT ANALYSIS TOOL FOR THE VIBRATIONAL SPECTROSCOPY COMMUNITY
44. Strengthening of hydrogen bonding with the push-pull effect
45. PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids
46. Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study
47. Quantitative assessment of intramolecular hydrogen bonds in neutral histidine
48. Mechanistic Insights into S‑Depalmitolyse Activity of Cln5 Protein Linked to Neurodegeneration and Batten Disease: A QM/MM Study.
49. The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach
50. Exploring the frontiers of chemistry with a general reactive machine learning potential
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