Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Theoretical computer science (TCS) is a subset of general computer science and mathematics that focuses on mathematical aspects of computer science such as the theory of computation, lambda calculus, and type theory.
Cheminformatics refers to use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such in silico techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied.
Computational science, also known as scientific computing, technical computing or scientific computation (SC), is an area of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes
Scientometrics is the field of study which concerns itself with measuring and analysing scholarly literature. Scientometrics is a sub-field of informetrics. Major research issues include the measurement of the impact of research papers and academic journals, the understanding of scientific citations, and the use of such measurements in policy and management contexts. In practice there is a significant overlap between scientometrics and other scientific fields such as information systems, information science, science of science policy, sociology of science, and metascience. Critics have argued that over-reliance on scientometrics has created a system of perverse incentives, producing a publish or perish environment that leads to low-quality research.
Computational Economics is an interdisciplinary research discipline that involves computer science, economics, and management science. This subject encompasses computational modeling of economic systems. Some of these areas are unique, while others established areas of economics by allowing robust data analytics and solutions of problems that would be arduous to research without computers and associated numerical methods.
The expression computational intelligence (CI) usually refers to the ability of a computer to learn a specific task from data or experimental observation. Even though it is commonly considered a synonym of soft computing, there is still no commonly accepted definition of computational intelligence.
Computational genomics refers to the use of computational and statistical analysis to decipher biology from genome sequences and related data, including both DNA and RNA sequence as well as other "post-genomic" data. These, in combination with computational and statistical approaches to understanding the function of the genes and statistical association analysis, this field is also often referred to as Computational and Statistical Genetics/genomics. As such, computational genomics may be regarded as a subset of bioinformatics and computational biology, but with a focus on using whole genomes to understand the principles of how the DNA of a species controls its biology at the molecular level and beyond. With the current abundance of massive biological datasets, computational studies have become one of the most important means to biological discovery.
The Journal of Symbolic Computation is a peer-reviewed monthly scientific journal covering all aspects of symbolic computation published by Academic Press and then by Elsevier. It is targeted to both mathematicians and computer scientists. It was established in 1985 by Bruno Buchberger, who served as its editor until 1994.
The Journal of Theoretical and Computational Acoustics is a triannual scientific journal in the field of computational acoustics, covering ocean, seismo- and aeroacoustics, as well as computational methods and supercomputing. It was established in 1993 as the Journal of Computational Acoustics and is published by World Scientific Publishing. It obtained its current name in 2018.
The Science Citation Index Expanded – previously titled Science Citation Index – is a citation index originally produced by the Institute for Scientific Information (ISI) and created by Eugene Garfield.
Computational mathematics is an area of mathematics devoted to the interaction between mathematics and computer computation.
Computational statistics, or statistical computing, is the bond between statistics and computer science. It means statistical methods that are enabled by using computational methods. It is the area of computational science specific to the mathematical science of statistics. This area is also developing rapidly, leading to calls that a broader concept of computing should be taught as part of general statistical education.
Communications in Statistics is a peer-reviewed scientific journal that publishes papers related to statistics. It is published by Taylor & Francis in three series, Theory and Methods, Simulation and Computation, and Case Studies, Data Analysis and Applications.
Miodrag S. Petković is a mathematician and computer scientist. In 1991 he became a full professor of mathematics at the Faculty of Electronic Engineering, University of Niš in Serbia.
Applied mathematics is the application of mathematical methods by different fields such as physics, engineering, medicine, biology, finance, business, computer science, and industry. Thus, applied mathematics is a combination of mathematical science and specialized knowledge. The term "applied mathematics" also describes the professional specialty in which mathematicians work on practical problems by formulating and studying mathematical models.
Archives of Computational Methods in Engineering is a scholarly journal that provides a forum for spreading results of research and advanced industrial practice in computational engineering with particular emphasis on mechanics and its related areas. It publishes reviews presenting developments in computational engineering.
Olga G. Troyanskaya is a Professor in the Department of Computer Science and the Lewis-Sigler Institute for Integrative Genomics at Princeton University and the Deputy Director for Genomics at the Flatiron Institute's Center for Computational Biology in NYC. She studies protein function and interactions in biological pathways by analyzing genomic data using computational tools.
In mathematical optimization, the problem of non-negative least squares (NNLS) is a type of constrained least squares problem where the coefficients are not allowed to become negative. That is, given a matrix A and a (column) vector of response variables y, the goal is to find
Daniel Mier Gusfield is an American computer scientist, Distinguished Professor of Computer Science at the University of California, Davis. Gusfield is known for his research in combinatorial optimization and computational biology.
