A mathematical derivation of an analytical expression is presented to evaluate the van der Waals interaction between a sphere and a cylindrical rod. This expression then is applied to study the growth of one-dimensional nanostructures, such as nanorods, using a common growth mechanism in colloidal chemistry, the oriented attachment growth mechanism. Parameters associated with the dimensions and...

The present volume of UDT is devoted to Robert F. Tichy on the occasion of his 50th birthday. We cordially congratulate him on this occasion and wish him the best for the future. In this short note we collect highlights of his scientific work. Together with more than 70 coauthors he has written over 200 papers so far, with topics that range from number theory to applications in actuarial mathem...

This is an easy and inexpensive laboratory experiment in which undergraduate students at the Bachelor’s degree level Chemistry can measure formation constants of complexes [Ni(en)n(OH2)6–2n]2+ (n = 1, 2 or 3; en ethylenediamine) through acid–base titration. The background information necessary to understand activity involves familiarity with equilibria basic coordination chemistry, lab experien...

Nonlinear Resonance Artifacts in Molecular Dynamics Simulations∗ Tamar Schlick,∗ Margaret Mandziuk,∗,1 Robert D. Skeel,† and K. Srinivas† ∗Chemistry Department and Courant Institute of Mathematical Sciences, New York University and the Howard Hughes Medical Institute, 251 Mercer Street, New York, New York 10012; †Department of Computer Science and Beckman Institute, University of Illinois at Ur...

Directed hypercycles have recently been used to model chemical reaction networks. We present an NP-completeness proof for the problem of finding a hypercycle in a directed hypergraph. This sheds some light to some open questions posed by Zeigarnik [A.V. Zeigarnik, On hypercycles and hypercircuits in hypergraphs, in: Discrete Mathematical Chemistry, in: DIMACS Series in, Discrete Mathematics and...

We derive the amino acid assignment to one codon representation (typical 64-dimensional irreducible representation) of the basic classical Lie superalgebra osp(5|2) from biochemical arguments. We motivate the approach of mathematical symmetries to the classification of the building constituents of the biosphere by analogy of its success in particle physics and chemistry. The model enables to ca...

The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can...

Short oligo(deoxynucleoside phosphorothioate)s were analyzed as a pool of individual diastereomeric species. The composition of such mixtures, determined by means of HPLC, indicates that consecutive couplings in commonly used phosphoramidite chemistry lead to increasing contents of the Rp isomer. Methods of analysis and mathematical basis for diastereomeric composition are discussed. Data prese...

C. Ceriani,1 A. Laio,2 E. Fois,1 A. Gamba,1 R. Martoňák,2,* and M. Parrinello2 1Department of Chemical, Physical and Mathematical Science, University of Insubria at Como, Via Lucini 3, 22100 Como, Italy 2Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland (Received 26 February 2004; revised manuscript...

To characterize molecule structures by using informationtheoretic techniques is an interesting and challenging problem in mathematical chemistry. However, most of the classical information indices are only defined for characterizing the skeletons of chemical graphs that correspond to unweighted graphs. This work presents a possible extension of an information measure that was recently developed...