43 results on '"McDowell C"'
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2. Photoelectron Spectra of Moderate Sized Molecules
3. Molecular Dynamics Simulation of Silicate Glasses
4. The SIO Bond and Electron Density Distributions
5. Molecular Dynamics Simulation of Silica with a First-principles Interatomic Potential
6. Ab-initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-dissociated Anion
7. C3H2: A Puzzling Interstellar Small Molecule
8. Advances in Electron-gas Potential Models: Applications to Some Candidate Lower Mantle Minerals
9. Quantum-mechanical and Classical Simulations of Mg-Ca Carbonates
10. The Nature of Silicon-oxygen Bonds in Silica Polymorphs
11. Calculation of Mineral Properties with the Electron Gas Model
12. High Pressure Studies of Mantle Minerals by Ab initio Variable Cell Shape Molecular Dynamics
13. The Structural Properties of Silica Using Classical and Quantum Interatomic Forces
14. Application of the Partial Charge Model to the Aqueous Chemistry of Silica and Silicates
15. From Cluster to Infinite Solid: a Quantum Study of the Electronic Properties of MoO3
16. Ab initio Calculations on Muonium Adducts of Fullerenes
17. Magnesium Photoionization: a K-matrix Calculation with GTO Bases
18. Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach
19. Theoretical Treatment of State-selective Charge Transfer Processes. N5++He as a Case Study
20. An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH−, BH, CH+ and MgH−, AlH, SiH+
21. An Ab initio Study of the Lowest 1,3Σ+ States of BH. Quasi Diabatic Curves and Vibronic Couplings
22. Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene
23. Ab-initio Calculations of Polarizabilities in Molecules: Some Proposals to this Challenging Problem
24. CI Calculations of Miscellaneous Spectroscopic Observables for the PN X1Σ, A1Π and 1Δ States
25. Vibrational Modulation Effects on EPR Spectra
26. Second Order Static Hyperpolarizabilities of Insaturated Polymers
27. Quantum Chemistry in Front of Symmetry-breakings
28. Quasicrystals and Momentum Space
29. Theory of Orbital Optimisation in SCF and MCSCF Calculations
30. Molecular Orbital Electronegativity as Electron Chemical Potential in Semiempirical SCF Schemes
31. A Coupled MCSCF-perturbation Treatment for Electronic Spectra
32. Convergence of Expansions in a Gaussian Basis
33. How Much Correlation Can We Expect to Account for in Density Functional Calculations ? Case Studies of Electrostatic Properties of Small Molecules
34. Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques
35. Reduced Density Matrix versus Wave Function: Recent Developments
36. FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields
37. Quantum Chemistry Computations in Momentum Space
38. An Application of the Half-projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triplet Excited States of Molecular Systems
39. Core-hole States and the Koopmans Theorem
40. Core-valence Separation in the Study of Atomic Clusters
41. Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a Search for Alternative Approaches
42. Quantum Chemistry: The New Frontiers
43. The Real Generators of the Unitary Group
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