47 results on '"Comba, Peter"'
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2. Chemistry by Number Theory
3. Molecular Shape
4. Magnetic Anisotropy in Cyanide Complexes of First Row Transition Metal Ions
5. The Effect of Jahn–Teller Coupling in Hexacyanometalates on the Magnetic Anisotropy in Cyanide-Bridged Single-Molecule Magnets
6. The Ligand-Field Paradigm : Insight into Electronic Properties of Transition-metal Complexes Based on Calculations of Electronic Structure
7. Models for Isomeric Bispidine Complexes – Accurate Prediction Versus Thorough Understanding
8. Modeling of Structures and Molecular Properties of Transition Metal Compounds — Toward Metalloprotein Modeling
9. Modeling of Macrocyclic Ligand Complexes
10. Enforced Coordination Geometries — Preorganization, Catalysis and Beyond
11. Molecular Mechanics Modeling of Transition Metal Compounds
12. Modeling Structural, Spectroscopic and Redox Properties of Transition Metal Compounds
13. The Importance of Intra- and Intermolecular Weak Bonds in Transition Metal Coordination Compounds
14. Modeling of Structural and Spectroscopic Properties of Transition Metal Compounds
15. All is Number
16. Covalent Interaction
17. Calculation of Atomic Structure
18. Is the Rydberg–Ritz Relationship Valid?
19. Chemistry in Four Dimensions
20. Solid State Transformations in Crystalline Salts
21. Structurally Complex Intermetallic Thermoelectrics – Examples from Modulated Rock-Salt structures and the System Zn-Sb
22. Artificial Photosynthetic Reaction Center
23. Multifrequency EPR Spectroscopy: A Toolkit for the Characterization of Mono- and Di-nuclear Metal Ion Centers in Complex Biological Systems
24. On Stacking
25. Structure and Function: Insights into Bioinorganic Systems from Molecular Mechanics Calculations
26. Molecular Modelling for Systems Containing Transition Metal Centres
27. Influence of Size and Shape on Inclusion Properties of Transition Metal-Based Wheel-and-Axle Diols
28. Molecular Associations Determined from Free Energy Calculations
29. Metal Cations in Biological Systems: Modeling Metal Ions in Ionophores and DNA
30. The Role of Ca2+ in the Binding of Carbohydrates to C-Type Lectins as Revealed by Molecular Mechanics and Molecular Dynamics Calculations
31. Molecular Dynamics Calculations on Metalloproteins
32. Molecular Modeling of Platinum Complexes with Oligonucleotides: Methodological Lessons and Structural Insights
33. Solution Structures Of Proteins Containing Paramagnetic Metal Ions
34. Normal Mode Analysis of Proteins to Interpret Resonant and Inelastic Scattering of γ Quanta
35. Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes
36. Computational Analysis of Inorganic and Bioinorganic Nickel Complexes
37. A Novel Molecular Mechanics Strategy for Transition Metals Bound to Biological Molecules
38. Copper(II) and Zinc(II) Complexes of Peptides as Models for Collagenase Inhibitors
39. The Role of Electrostatics at the Catalytic Metal Binding Site in Xylose Isomerase Action
40. Molecular Dynamics Study of H93G Sperm Whale Deoxymyoglobin Mutants with Exogenous Proximal Ligands
41. The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces
42. Computer Simulations of the Action of Metalloenzymes
43. Semi-Empirical Mo Calculations on Enzyme Reaction Mechanisms
44. Ab Initio and Density Functional Theory Applied to Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes
45. The Effective Crystal Field Methodology as Used to Incorporate Transition Metals Into Molecular Mechanics
46. Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions
47. Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment
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