نتایج جستجو برای: mathematical chemistry
تعداد نتایج: 319587 فیلتر نتایج به سال:
A proper treatment of K-mixing is the key to understanding K-isomers. Here, we present a method based on the projected shell model. This method differs from the usual description of multi-quasiparticle states by introducing a transformation to the laboratory frame and a subsequent configuration mixing in that frame. It allows a quantitative study on the degree of K-violation through direct calc...
Addition of carboxylic acid dianions to bromoacetonitrile lead, in good yields, to the corresponding γ-cyanoacids, which on hydrogenation yielded γ-aminoacids. This two step methodology improves upon previously described results. Poor e.e’s resulted from our attempts to drive the enantioselectivity of this transformation by chiral amide induction.
First-principle molecular simulation aims at computing the physical and chemical properties of a molecule, or more generally of a material system, from the fundamental laws of quantum mechanics. It is widely used in various application fields ranging from quantum chemistry to materials science and molecular biology, and is the source of many very interesting and challenging mathematical and num...
We explain how the use of mathematical software improves the teaching of mathematics to, and its understanding by, students of chemistry, while greatly expanding their capabilities to solve realistic chemical problems. After an explanation of the need to improve this teaching and the opportunity with symbolic computation for this purpose, we outline the content of curriculum and its implementat...
In order to have references for discussing mathematical menus in political science, I review the most common types of mathematical formulae used in physics and chemistry, as well as some mathematical advances in economics. Several issues appear relevant: variables should be well defined and measurable; the relationships between variables may be non-linear; the direction of causality should be c...
1 Computational Biology Group, Department of Computer Science, University of Oxford, Wolfson Building, Oxford, United Kingdom, 2 Computational Science Laboratory, Microsoft Research, Cambridge, United Kingdom, 3 CoMPLEX, Mathematical and Physical Sciences, University College London, Physics Building, London, United Kingdom, 4 Centre for Computational Science, Department of Chemistry, University...
We study the number of independent vertex subsets (known as the MerrifieldSimmons index in mathematical chemistry) and the number of independent edge subsets (called the Hosoya index) for trees whose vertex degrees are restricted to 1 or d (for some d ≥ 3), a natural restriction in the chemical context. We find that the minimum of the Merrifield-Simmons index and the maximum of the Hosoya index...
Linearity, interference evaluations of the performance of clinical chemistry systems, mathematical model selection for nonlinear calibration, and other assessments often involve several human sample pools with equally spaced analyte concentrations. Sequential mixing of equal volumes, first of the low and high pools to produce the middle pool, then of the low and middle pools to produce the mid-...
Making connections between graphical representations is integral to learning in science, technology, engineering, and mathematical (STEM) fields. However, students often fail to make these connections spontaneously. ITSs are suitable tools to support connection making. Yet, when designing an ITS for connection making, we need to investigate what learning processes and concepts play a role withi...
Introduction Chemical ideas about the diversity of matter in terms of elements and compound substances and their transformations have been pivotal to any scientific or pre-scientific approach ever since. From ancient natural philosophy and alchemy to modern 19th-century chemistry, these ideas were made both the basis of philosophical systems and the target of critical reflection. After temporar...
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