The trihydrogen cation (H3+) plays a key role in the interstellar chemistry. Here the authors, using state of the art experiments and computation, identify factors that govern H3+ formation from doubly ionized small organic molecules, offering guidelines for examining alternative sources of H3+ in...
Tetrahydronaphthalene is one of the excellent building blocks in medicinal chemistry. It has a wide range of biological properties, including antitubercular activity [10], anticancer [11, 12], anti-inflammatory [13], antiviral [14], anti-Alzheimer [15], antimicrobial [16] and antimalarial [17...
(e.g. conformation based, information processing inmolecular arrays, molecular memory); cellular automata as models of massively parallel computing complexity (e.g. computational complexity of non-standard computer architectures; theory of amorphous computing; artificial chemistry); non-classical logics (...
(Eds), Theoretical Chemistry and Molecular Biophysics. Adenine Press, Schenectady, N.Y. Google Scholar Schlick, T. and Olson, W. (1991). Supercoiled DNA energetics and dynamics by computer simulation (submitted for publication) Google Scholar Schmitz, U., Pearlman, D.A. and James, T.L....
Molecular mechanics refers to a simple model used in chemistry for computing molecular structures based on classical parameterization of non-classical effects. AI generated definition based on:Coordination Chemistry Reviews,2001 Add to Mendeley Also in subject areas: ...
In recent years, fullerene chemistry has been used in macromolecular science. This synergetic collaboration offers a great opportunity to generate a new fullerene-based polymer science with numerous applications.72 The synthesis of fullerene-containing polymeric materials was initially attempted via the ...
Chemical descriptors and molecular graphs Alessandra Roncaglioni - IRFMN Problems and approaches in computational chemistry aroncaglioni@marionegri.it Outline Outline Descriptors definition Structure Descriptors Descriptors classification (bi- or tri- dimensional) Pros & Cons Overview of common descriptor ...
For (RTEO)2, which showed no agglomeration in the turbidity measurements, the peak intensity of the first hydrophobic hydration shell was much higher than𝑔𝐶𝑒−𝑂𝑤(𝑟)=1gCe−Ow(r)=1at all temperatures because more water molecules were involved in the solvation around the solute...
As the structural characterization (solid state structure) of the compounds of the types R3Si(pyX) and R2Si(pyX)2 (R = methyl or phenyl; X = O, S) is still missing in the literature, the following work addresses a systematic comparison of the Si-coordination chemistry of compounds of ...
A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as aforce field. Potentials may be defined at many levels of physical accurac...