Hasil untuk "Organic chemistry"

J. Wencel‐Delord, F. Glorius

Yuming Yang, Qiang Zhao, Wei Feng et al.

S. Mourdikoudis, L. Liz‐Marzán

J. Hein, V. Fokin

S. Horike, S. Shimomura, S. Kitagawa

A. El‐Faham, F. Albericio

Hai Lin, D. Truhlar

This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We also discuss some available software. Finally, we present a few comments about future directions of research in this exciting area, where we focus on more intimate blends of QM with MM.

D. Myers

Chapter One - Surfactant Science and Technology: An Overview Chapter Two - The Organic Chemistry of Surfactants Chapter Three - Surfactants in Solution: Micellization and Related Association Phenomena Chapter Four - Solubilization, Microemulsions, and Micellar Catalysis Chapter Five - Surface Activity and the Liquid/Vapor Interface Chapter Six - Emulsions Chapter Seven - Foams Chapter Eight - Surfactants at the Solid/Liquid Interface Bibliography References Index.

C. Niemeyer

P. Dalko, Lionel Moisan

I. Beletskaya, A. Cheprakov

C. N. Sawyer, P. McCarty, G. Parkin

L. Debano

P. Beer, Philip A. Gale

Anion recognition chemistry has grown from its beginnings in the late 1960s with positively charged ammonium cryptand receptors for halide binding to, at the end of the millennium, a plethora of charged and neutral, cyclic and acyclic, inorganic and organic supramolecular host systems for the selective complexation, detection, and separation of anionic guest species. Solvation effects and pH values have been shown to play crucial roles in the overall anion recognition process. More recent developments include exciting advances in anion-templated syntheses and directed self-assembly, ion-pair recognition, and the function of anions in supramolecular catalysis.

Y. Hayashi

This review describes the importance and usefulness of pot-economy and one-pot reactions in current synthetic organic chemistry.

Marwin H. S. Segler, M. Waller

R. Sheldon, I. Arends, U. Hanefeld

Lena Kersting, Christoph Zippel, Lars Herrmann et al.

P. Schmitt‐Kopplin, Z. Gabelica, R. Gougeon et al.

Sebastian Ehlert, Jan Hermann, Thijs Vogels et al.

Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy remain limited in size or scope. This hinders the development of data-driven methods with predictive accuracy across the broad chemical space of closed-shell, neutral molecules. Here we present Microsoft Research Accurate Chemistry Collection (MSR-ACC) and its first release, MSR-ACC/TAE25, comprising 73,040 total atomization energies at the CCSD(T)/CBS level obtained with the W1-F12 thermochemical protocol. The dataset is constructed to exhaustively cover the chemical space of closed-shell, charge-neutral, covalently bound equilibrium molecular structures containing up to 5 non-hydrogen atoms drawn from elements up to argon and lacking significant multireference character. The dataset and its canonical train and validation splits are openly available on Zenodo in the QCSchema format under the CDLA Permissive 2.0 license. This first release of MSR-ACC enables data-driven approaches for developing predictive computational chemistry methods with unprecedented accuracy and scope.