Hasil untuk "Chemistry"

Lydia C. Gilday, S. Robinson, Timothy A. Barendt et al.

K. Aidas, C. Angeli, Keld L. Bak et al.

Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic‐structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge‐origin‐invariant manner. Frequency‐dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one‐, two‐, and three‐photon processes. Environmental effects may be included using various dielectric‐medium and quantum‐mechanics/molecular‐mechanics models. Large molecules may be studied using linear‐scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.

R. Hider, Xiaole Kong

H. Wieser

Jeremy M. Baskin, Jennifer A. Prescher, Scott T. Laughlin et al.

J. Livage, M. Henry, C. Sanchez

I. Denisov, T. Makris, S. Sligar et al.

T. S. West

P. Anastas, M. Kirchhoff

M. J. Roberts, M. Bentley, J. M. Harris

A. Pierre, G. Pajonk

F. Jensen

Michael B. Smith, J. March

Preface. Biographical Note. Abbreviations. PART 1. Chapter 1. Localized Chemical Bonding. Chapter 2. Delocalized Chemical Bonding. Chapter 3. Bonding Weaker than Covalent. Chapter 4. Stereochemistry. Chapter 5. Carbocations, Carbanions, Free Radicals, Carbenes, and Nitrenes. Chapter 6. Mechanisms and Methods of Determining Them. Chapter 7. Irradiation Processes in Organic Chemistry. Chapter 8. Acids and Bases. Chapter 9. Effects of Structure on Reactivity. PART 2 Chapter 10. Aliphatic Substitution: Nucleophilic and Organometallic. Chapter 11. Aromatic Substituion, Electrophilic. Chapter 12. Aliphatic, Alkenyl, and Alkynyl Substitution, Electrophilic and Organometallic. Chapter 13. Aromatic Substitution, Nucleophilic and Organometallic. Chapter 14. Substitution Reactions: Free Radicals. Chapter 15. Addition to Carbon-Carbon Multiple Bonds. Chapter 16. Addition to Carbon-Hetero Multiple Bonds. Chapter 17. Eliminations. Chapter 18. Rearrangements. Chapter 19. Oxidations and Reductions. Appendix A. The Literature of Organic Chemistry. Appendix B. Classification of Reactions by Type of Compound Synthesized Indexes. Author Index. Subject Index.

P. Curran

S. Rowan, S. Cantrill, Graham R. L. Cousins et al.

I. Tetko, J. Gasteiger, R. Todeschini et al.

S. Mann

Jie Zhu, J. Mo, Hongzhi Lin et al.

Isoxazole compounds exhibit a wide spectrum of targets and broad biological activities. Developing compounds with heterocycle rings has been one of the trends. The integration of isoxazole ring can offer improved physical-chemical properties. Because of the unique profiles, isoxazole ring becomes a popular moiety in compounds design. In this review article, the major focus has been paid to the applications of isoxazole compounds in treating multiple diseases, including anticancer, antimicrobial, anti-inflammatory, etc. Strategies for compounds design for preclinical, clinical, and FDA approved drugs were discussed. Also, the emphasis has been addressed to the future perspectives and trend for the application.

Jian Li, Yunlong Zhou, Guochao Zhao et al.

Alkali metals in fuel seriously affect the normal operation of generator sets. Using agricultural waste (AW) from a corn field as raw material, the dynamic change of alkali metal K migration and transformation and the effect of competition between chlorine and sulfur on the behavior of AW were studied systematically. The results showed that transformation between different forms of K, especially water-soluble K, occurred. At low temperatures, K remained in the ash in the form of inorganic salt, and high temperature precipitated K and formed insoluble alkali metal compounds. Via FactSage thermodynamic equilibrium calculations, it was confirmed that KCl reacted with SiO₂ to form a K₂O·nSiO₂ molten mixture in combustion. K initially existed in the form of KCl (s) and K₂SO₄ (s), high temperature promoted its transformation and decomposition, and it was eventually released as KCl (g). During combustion, Cl was more volatile than K, while S reduced the release of K and Cl through sulfation reaction to reduce the sediment viscosity.

Kyung Kiu Kim, Jeongwon Ho, Seungjoon Hyun et al.

: In this note, we study an extra dimension effect on the black hole chemistry in the 8-dimensional Einstein-Yang-Mills-Maxwell theory. The base spacetime contains 4- dimensional compact manifolds and an instanton on top of those. We demonstrate how the extra dimensions affect the phase transition and viable black hole sizes in the 4-dimensional Einstein frame through the black hole chemistry. We focus on asymptotically anti-de Sitter spacetimes for the effective 4-dimensional model obtained by a dimensional reduction. The extra-dimension size determines thermodynamic pressure, and the thermodynamic volume is roughly the horizon size of black holes. Thus, the extra dimension and black hole sizes are related as a conjugate pair of thermodynamic variables.