Theoretical Study and Computational Modeling
As the science of theoretical chemistry has matured, its focus has shifted from analytically solvable problems, such as the atomic structure of hydrogen, to more complex problems for which analytical solutions are difficult or impossible to specify.
Important questions about the behavior of condensed phases of matter, the electronic structure of heavy atoms and the _in vivo_ conformation of biological macromolecules fall into this class. The powerful, highly-parallel supercomputers that have evolved from recent advances in computing technology are ideally suited to the mathematical modeling of these complex chemical phenomena. Simulations in which the trajectories of a large number of interacting bodies must be computed simultaneously, such as statistical-mechanical Monte Carlo studies or molecular dynamics simulations, are particularly appropriate for implementation on parallel machines. I plan to devote my graduate and postgraduate work to the theoretical study and computational modeling of these many-body systems.
In preparation for this work, I have developed a strong background in mathematics and computer science in addition to my coursework in chemistry. Given the current demand for increased computing capacity, this background should prove beneficial. For example, while recent advances in computer hardware alone promise potential tenfold increases in speed, truly significant jumps in computing power (speedups of, say, a thousandfold) will require changes in currently available programming environments and the reformulation of popular simulation algorithms. Furthermore, until highly-parallel machines become widely available, even modest increases in capacity will depend in part upon the innovative use of existing hardware through the continued modification of available software and the development of new algorithms. My elective work in computer science and mathematics should prove useful for both the revision of existing programs and the eventual development of new programs and languages specifically designed for the parallel architecture of tomorrow's supercomputers.
After completing my doctoral work, I plan to seek employment as a university professor.
Physical Chemistry Laboratory Manual, Physical Chemistry Laboratory, Department of Chemistry, University of Kentucky, Spring 2006.
As human, Christ had a body, he had a soul and spirit, he had human characteristics, and he was called by human names. In Luke 2:52, it is written that Christ, even though he had a virgin birth, He was born with a human body that was conceived by a human body. Christ's humanity included both the material and immaterial aspects of the human body (he was flesh but at the same time he was also Soul and Spirit).
To examine the interaction between two molecules in solution without isolating the compound Jobfs method is used. Although unstable compounds tend to be generated, this is not a reflection of weak interactions. In some cases, the transition metal species cannot be crystallized from the solution and separated from the other species present. Without Jobfs Method this composition can be very difficult to deduce.
23. S. Alwarappan, S. Boyapalle, A. Kumar, C.-Z. Li and S. Mohapatra, J. Phys. Chem. C, 2012, 116, 6556–6559
The computing industry as a whole becomes more prosperous, exciting and attractive as an employment prospect each day. It spans a wide range of modern applications, as does my interest in the subject. I see computing science as a gateway into new realms of computing, where the highly challenging and demanding work may reap rewards of an equivalent level.
I have always been fascinated by Biology and Computer Science which propelled me to take up my undergraduate studies in the field of Bioinformatics. As a part of my undergraduate curriculum, I have been exposed to a variety of subjects such as “Introduction to Algorithms”, “System Biology”, “PERL for Bioinformatics”, “Python”, “Structure and Molecular Modeling” and “Genomics and Proteomics” which had invoked my interest in areas such as docking algorithms, protein structure prediction, practical aspects of setting and running simulation, gene expression prediction through computational analysis. These fields have both a strong computational flavour as well as the potential for research which is what attracts me towards them.
In the book One the Incarnation by Saint Athanasius it talks about why Jesus became human for our salvation. Jesus had no reason not to enter into the world as a human, because “it was right that they should be thus attributed to his as man, in order to show that his body was a real one and not merely an appearance” (Athanasius 15). Showing that it was important for Jesus to be a human and spread his knowledge among us; to help us learn and be able to teach other through oral and written tradition. It was now necessary for Jesus to come for our salvation because “had he surrendered his body to death and then raised it at once…which showed him to be not only a man, but also a God the word” (Athanasius 14). This connects back to by why Jesus wants humans to believe that he died a human death.
Mann, M., 2013. Mind Action Series Physical Sciences 12 Textbook and Workbook. Sanlamhof: Allcopy Publishers.
More than 45 million chemical compounds are known and the number may increase in million every year, without cheminformatics, the access of these huge amounts of information is very difficult.
Ceruzzi, P. E. (1998). A history of modern computing (pp. 270-272). London, England: The MIT Press.
In the past few decades, one field of engineering in particular has stood out in terms of development and commercialisation; and that is electronics and computation. In 1965, when Moore’s Law was first established (Gordon E. Moore, 1965: "Cramming more components onto integrated circuits"), it was stated that the number of transistors (an electronic component according to which the processing and memory capabilities of a microchip is measured) would double every 2 years. This prediction held true even when man ushered in the new millennium. We have gone from computers that could perform one calculation in one second to a super-computer (the one at Oak Ridge National Lab) that can perform 1 quadrillion (1015) mathematical calculations per second. Thus, it is only obvious that this field would also have s...
The Von Neumann bottleneck is a limitation on material or data caused by the standard personal computer architecture. Earlier computers were fed programs and data for processing while they were running. Von Neumann created the idea behind the stored program computer, our current standard model. In the Von Neumann architecture, programs and data are detained or held in memory, the processor and memory are separate consequently data moves between the two. In that configuration, latency or dormancy is unavoidable. In recent years, processor speeds have increased considerably. Memory enhancements, in contrast, have mostly been in size or volume. This enhancement gives it the ability to store more data in less space; instead of focusing on transfer rates. As the speeds have increased, the processors now have spent an increasing amount of time idle, waiting for data to be fetched from the memory. All in all, No matter how fast or powerful a...
Plontke, R. (2003, March 13). Chemnitz UT. TU Chemnitz: - Technische Universität Chemnitz. Retrieved April 1, 2014, from http://www.tu-chemnitz.de/en/
The development of quantum mechanics in the 1920's and 1930's has revolutionized our understanding of the chemical bond. It has allowed chemists to advance from the simple picture that covalent and ionic bonding affords to a more complex model based on molecular orbital theory.
The problem of small oscillations can be solved through the study of molecular vibrations which further, can be introduced by considering the elementary dynamical principles. The solution for the problem of small oscillations can be found out classically, as it is much easier to find its solution in classical mechanics than that in quantum mechanics. One of the most powerful tools to simplify the treatment of molecular vibrations is by use of symmetry coordinates. Symmetry coordinates are the linear combination of internal coordinates and will be discussed later in detail in this chapter.