There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse sp orbital exponents are recommended for general use to augment larger basis sets.

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F

A. Water Exchange 2326 B. Proton Exchange 2327 C. Electronic Relaxation 2327 D. Relaxivity 2331 E. Outerand Second-Sphere Relaxivity 2334 F. Methods of Improving Relaxivity 2336 V. Macromolecular Conjugates 2336 A. Introduction 2336 B. General Conjugation Methods 2336 C. Synthetic Linear Polymers 2336 D. Synthetic Dendrimer-Based Agents 2338 E. Naturally Occurring Polymers (Proteins, Polysaccharides, and Nucleic Acids) 2339

https://mriquestions.com/uploads/3/4/5/7/34572113/lauffer_1999_review.pdf

Gadolinium(III) Chelates as MRI Contrast Agents: Structure, Dynamics, and Applications

I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

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Conceptual density functional theory.

Asymmetric enamine catalysis.

A derivation of the shapes and energies of the molecular orbitals of 1,3-dipoles. Geometry optimizations of these species by MINDO/2 and MINDO/3

Quasiclassical trajectory calculations using quantum mechanical energies and forces generated by the Venus and Gaussian programs provide for the first time a detailed dynamical picture of singlet carbene, CCl2 and CF2, cycloadditions to alkenes on the B3LYP/6-31G* surface. For CF2, B3LYP/6-31G* with exact exchange reduced to 12% HF was also employed to better mimic the high accuracy surface. The range of geometries sampled in reactive trajectories and the timing of bond formation were explored. All trajectories follow the nonlinear approach proposed by Moore and Hoffmann. The reaction of CCl2 with ethylene is a dynamically concerted reaction, with an average time gap between formation of the two bonds of 50 fs. The reaction of CF2 with ethylene is dynamically complex with biexponential decay of the diradical species formed from the first bond formation. A general quantitative dynamical classification of cycloaddition mechanisms is proposed, based on the timing of bond formation.

Dynamics of carbene cycloadditions.

Possibility of .pi.-electron donation by the electron-withdrawing substituents CN, CHO, CF3, and +NH3

Conformational control of reactivity and regioselectivity in singlet oxygen ene reactions: relationship to the rotational barriers of acyclic alkylethylenes

K. N. Houk

Papers

A derivation of the shapes and energies of the molecular orbitals of 1,3-dipoles. Geometry optimizations of these species by MINDO/2 and MINDO/3

Dynamics of carbene cycloadditions.

Possibility of .pi.-electron donation by the electron-withdrawing substituents CN, CHO, CF3, and +NH3

Conformational control of reactivity and regioselectivity in singlet oxygen ene reactions: relationship to the rotational barriers of acyclic alkylethylenes

Theoretical studies of the structures and reactions of substituted carbonyl ylides