(1) Klamer, A. D. “Some Results Concerning Polyominoes”. Fibonacci Q. 1965, 3(1), 9-20. (2) Golomb, S. W. Polyominoes·, Scribner, New York, 1965. (3) Harary, F.; Read, R. C. “The Enumeration of Tree-like Polyhexes”. Proc. Edinburgh Math. Soc. 1970, 17, 1-14. (4) Lunnon, W. F. “Counting Polyominoes” in Computers in Number Theory·, Academic: London, 1971; pp 347-372. (5) Lunnon, W. F. “Counting Hexagonal and Triangular Polyominoes”. Graph Theory Comput. 1972, 87-100. (6) Brunvoll, J.; Cyvin, S. J.; Cyvin, B. N. “Enumeration and Classification of Benzenoid Hydrocarbons”. J. Comput. Chem. 1987, 8, 189-197. (7) Balaban, A. T., et al. “Enumeration of Benzenoid and Coronoid Hydrocarbons”. Z. Naturforsch., A: Phys., Phys. Chem., Kosmophys. 1987, 42A, 863-870. (8) Gutman, I. “Topological Properties of Benzenoid Systems”. Bull. Soc. Chim., Beograd 1982, 47, 453-471. (9) Gutman, I.; Polansky, O. E. Mathematical Concepts in Organic Chemistry·, Springer: Berlin, 1986. (10) To3i6, R.; Doroslovacki, R.; Gutman, I. “Topological Properties of Benzenoid Systems—The Boundary Code”. MATCH 1986, No. 19, 219-228. (11) Doroslovacki, R.; ToSic, R. “A Characterization of Hexagonal Systems”. Rev. Res. Fac. Sci.-Univ. Novi Sad, Math. Ser. 1984,14(2) 201-209. (12) Knop, J. V.; Szymanski, K.; Trinajstic, N. “Computer Enumeration of Substituted Polyhexes”. Comput. Chem. 1984, 8(2), 107-115. (13) Stojmenovic, L; Tosió, R.; Doroslovaóki, R. “Generating and Counting Hexagonal Systems”. Proc. Yugosl. Semin. Graph Theory, 6th, Dubrovnik 1985; pp 189-198. (14) Doroslovaóki, R.; Stojmenovió, I.; Tosió, R. “Generating and Counting Triangular Systems”. BIT 1987, 27, 18-24. (15) Knop, J. V.; Miller, W. R.; Szymanski, K.; Trinajstic, N. Computer Generation of Certain Classes of Molecules·, Association of Chemists and Technologists of Croatia: Zagreb, 1985.

SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules

To make practical the molecular dynamics simulation of large scale reactive chemical systems (1000s of atoms), we developed ReaxFF, a force field for reactive systems. ReaxFF uses a general relationship between bond distance and bond order on one hand and between bond order and bond energy on the other hand that leads to proper dissociation of bonds to separated atoms. Other valence terms present in the force field (angle and torsion) are defined in terms of the same bond orders so that all these terms go to zero smoothly as bonds break. In addition, ReaxFF has Coulomb and Morse (van der Waals) potentials to describe nonbond interactions between all atoms (no exclusions). These nonbond interactions are shielded at short range so that the Coulomb and van der Waals interactions become constant as Rij → 0. We report here the ReaxFF for hydrocarbons. The parameters were derived from quantum chemical calculations on bond dissociation and reactions of small molecules plus heat of formation and geometry data for...

http://www.wag.caltech.edu/publications/sup/pdf/471.pdf

ReaxFF: A Reactive Force Field for Hydrocarbons

Publisher Summary This review is concerned with the neglected class of inorganic compounds, which contain ions of the same element in two different formal states of oxidation. Although the number of references cited in our review show that many individual examples of this class have been studied, yet they have very rarely been treated as a class, and there has never before, to our knowledge, been a systematic attempt to classify their properties in terms of their electronic and molecular structures. In the past, systems containing an element in two different states of oxidation have gone by various names, the terms “mixed valence,” nonintegral valence,” “mixed oxidation,” “oscillating valency,” and “controlled valency” being used interchangeably. Actually, none of these is completely accurate or all-embracing, but in our hope to avoid the introduction of yet another definition, we have somewhat arbitrarily adopted the phrase “mixed valence” for the description of these systems. The concept of resonance among various valence bond structures is one of the cornerstones of modern organic chemistry.

Mixed Valence Chemistry-A Survey and Classification

In 2010, Richard Heck, Ei-ichi Negishi, and Akira Suzuki joined the prestigious circle of Nobel Laureate chemists for their roles in discovering and developing highly practical methodologies for C-C bond construction. From their original contributions in the early 1970s the landscape of the strategies and methods of organic synthesis irreversibly changed for the modern chemist, both in academia and in industry. In this Review, we attempt to trace the historical origin of these powerful reactions, and outline the developments from the seminal discoveries leading to their eminent position as appreciated and applied today.

Palladium-Catalyzed Cross-Coupling: A Historical Contextual Perspective to the 2010 Nobel Prize

Some pertinent results and views from the earlier history of lignin chemistry, pointing to the importance of the arylpropane skeleton, are outlined. Later development, beginning with the dehydrogenation theory and experimental studies on the dehydrogenative polymerization of p-hydroxycinnamyl alcohols, is then reviewed. Finally, recent degradative work resulting in a detailed picture of lignin structure is discussed.

Lignin chemistry—past, present and future

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Infrared Spectra of Thioamides and Selenoamides.

/pdf/a-new-biaryl-synthesis-illustrating-a-connection-between-the-1dncknk0kp.pdf

J. Brunvoll

Papers

Infrared Spectra of Thioamides and Selenoamides.

A New Biaryl Synthesis Illustrating a Connection between the Ullmann Biaryl Synthesis and Copper-catalysed Decarboxylation.

Heats of Vaporization for a Number of Organic Compounds at 25 degrees C.

Molecular vibrations of footballene

The Crystal Structure of NbOPO4.