Molecular quantum chemistry

C. E. Dykstra, Quantum Chemistry Molecular Spectroscopy Prentice Haii, Engiewood Ciiffs (1992). 

The scope of computational chemistry can be inferred from the methodologies it encompasses. Some of the more common tools include computer graphics, molecular modeling, quantum chemistry, molecular mechanics (MM), statistical analysis of structure-property relationships, and data management (informatics). As with any dynamic field of research, computational... 

We now consider the status of parallelized computer codes and algorithms for computation in quantum chemistry, molecular dynamics, and reaction dynamics. Our focus is on the migration to parallel hardware of the major production codes commonly used, both on workstations and on conventional supercomputers, within the chemistry community. 

Following a general overview, that summarizes the pioneering role of the LCAP project, o give accounts of work in quantum chemistry, molecular dynamics, and reaction dynamics. Each of these subsections is organized to review the development and current status of codes in the area and to provide an overview of work under way where serial implementations are migrating onto parallel architectures. 

General programs for computational quantum-chemistry, molecular modelling and logP calculations are not explicitly considered in this list. An extended list of computational chemistry programs can be found at the WebSite http //www.netsci.org/ Resources/Software/. 

Mueller, Michael R. Fundamentals of Quantum Chemistry Molecular Spectroscopy and Modern Electronic Structure Computations. New York Kluwer Academic/Plenum Publishers, 2001. 

Journal of Chemical Theory Computation. 2005-American Chemical Society. Monthly, ISSN 1549-9618 Covers quantum chemistry, molecular dynamics, and statistical mechanics. 

The description and understanding of the nature of stereoelectronic effects is an appropriate held for the application of oiganic quantum chemistry. Molecular orbital (MO) methods " can describe the electron distribution in molecules, and the changes in internal rotation. In principle, they give the total potential energy of individual conformers completely, without the necessity to correct for various effects. Quantum chemical calculations offer a deeper insight into the orbital interactions in the molecule, and reveal the factors responsible for the stabilization of any conformation. 

Analysis and control of ultrafast processes in atomic clusters in the size regime in which each atom counts are of particular importance from a conceptual point of view and for opening new perspectives for many applications in the future. Simultaneously, this research area calls for the challenging development of theoretical and computational methods from different directions, including quantum chemistry, molecular dynamics, and optimal control theory, removing borders between them. Moreover, it provides stimulation for new experiments. 

The linear variational method is a useful and accurate tool for solving problems in different fields, such as quantum chemistry, molecular physics and solid state physics, among others [200]. 

Computational chemistry was becoming in my mind more and more simply a part of computational sciences, with blurred boundaries of no essential value. Indeed, we prepared an extended animated movie The unity of Science linking quantum chemistry, molecular dynamics and fluid dynamics computer simulations with parallelism the audio comments were given in English, French, German, Italian and Chinese. This was the spirit also behind the volumes Modem Techniques in Computational Chemistry, MOTECC [100], and Methods and Techniques in Computational Chemistry, METECC... 

J. Kohanoff and N.l. Gidopoulos, in S. Wilson (Ed.), Handbook of molecular physics and quantum chemistry. Molecular electronic structure, Vol. 2, Wiley, Chichester, 2003. 

Initially computational chemistry mainly referred to the more applied aspects of quantum chemistry. Computational chemistry now encompasses a wide variety of areas, which include quantum chemistry, molecular mechanics, molecular dynamics, Monte Carlo methods. Brownian dynamics, continuum electrostatics, reaction dynamics, numerical analysis methods, artificial intelligence, chemometrics and others. This chapter deals mainly with the first three of these areas. We focus on these areas for reasons of space, personal interest, and expertise, and because two of these (quantum mechanics and molecular mechanics) are areas that have received attention in the Journal of Chemical Education. We do not cover aspects related to computational polymer chemistry or computational materials science. 

The chapter is outlined as follows. First we present some curriculum issues related to molecular modeling and to quantum chemistry. Then we give a brief introduction to the fields of quantum chemistry, molecular mechanics, and molecular dynamics. Following this, we survey the use of molecular mechanics in the curriculum, particularly as it relates to articles that have appeared in the Journal of Chemical Education. Finally, we each present material that outlines our use of computers in the curriculum. This approach allows us to review the literature in each of the areas we cover. We each teach in an undergraduate institution, but many of the topics we discuss also can be included in a graduate course, albeit at a greater depth than at the undergraduate level. 

More recently we have seen the introduction of packages that make quantum chemistry, molecular mechanics, and molecular dynamics readily available... 

Before turning to specific applications at our institutions, we present a brief theoretical section on each of the three areas of quantum chemistry, molecular mechanics, and molecular dynamics. Our plan is that these theory sections will present the context in which our applications take place. This is to emphasize our contention that computational exercises should not take place without adequate background into the theory behind the exercise. Otherwise the user will treat the computer as a blackbox. At the least the user needs to appreciate what kinds of chemical questions can be answered by particular computational methodologies. 

Pauling, Linus Carl (1901-1994) American chemist and peace activist was among the first scientists to work in the fields of quantum chemistry, molecular biology, and orthomolecular medicine. He is one of only two p>eople to have been awarded a Nobel Prize in two different fields (the Chemistry and Peace prizes), the other being Marie Curie (the Chemistry and Physics prizes), and the only person to have been awarded each of his prizes without sharing it with another recipient. 

The effect of bridging atoms and side chains on the structure and crystallinity of cyclopentadithiophene—henzothiadiazole polymers was studied (14CM1226). These workers demonstrated that hy combining quantum chemistry, molecular modeling, and scattering data, the effect of subtle chemical changes such as heteroatom substitution on polymer structure and properties, could be demonstrated. 

Computational Quantum Chemistry Molecular Structure and Properties in Silico... 

Sponer J, Sponer JE, Mladek A, Jurecka P, Bands P, Otyepka M (2013) Nature and magnitude of aromatic base stacking in DNA and RNA Quantum chemistry, molecular mechanics, and experiment. Biopolym, 99, 978-988. 

The proposed volume provides basic information as well as the details of computational and computational-experimental studies improving our knowledge on functioning of alive, different properties of drugs, and predictions of new medicines. Whenever it is possible the interplay between the theory and the experiment is provided. The unique feature of the book is the fact that such different in principles computational techniques as quantum-chemical and molecular dynamic approaches on one hand and quantitative structure-activity relationships on another hand are considered inside one volume. The reviews presented in the volume cover main tendencies and priorities in apphcation of computational methods of quantum chemistry, molecular dynamics and chemoinformatics to solve the tasks of pharmacy and medicine. 

Boggio-Pasqua M, Burmeister CF, Robb MA, Groenhof G (2012) Photochemical reactions in biological systems probing the effect of the environment by metms of hybrid quantum chemistry/molecular mechanics simulations. PCCP 14 7912... 

Logunov, I., Schulten, K. (1996). Quantum chemistry Molecular dynamics study of the dark-adaptation process in bacteriorhodopsin. Journal of the American Chemical Society, 118(40), 9727-9735. 

Center for Molecular Modeling, Quantum Chemistry-Molecular Modeling Alliance, Ghent University, Technologiepark 903,... 

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