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Nature, 1972 Computing Methods in Quantum Organic Chemistry. By H. H. Greenwood. Pp. xi + 213. (Wiley: New York and London, February 1972.) £5.50.
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Computational Organic Chemistry
ChemInform, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
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Computational chemistry at Janssen
Journal of Computer-Aided Molecular Design, 2016Computer-aided drug discovery activities at Janssen are carried out by scientists in the Computational Chemistry group of the Discovery Sciences organization. This perspective gives an overview of the organizational and operational structure, the science, internal and external collaborations, and the impact of the group on Drug Discovery at Janssen.
Tara Mirzadegan +2 more
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Utilizing high performance computing for chemistry: parallel computational chemistry
Physical Chemistry Chemical Physics, 2010Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software ...
Karol Kowalski +9 more
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Computational chemistry and computer science
The Journal of Physical Chemistry, 1982Two aspects of frontier computer science research and their implications for computational chemistry are described. The first area is that of very large-scale integration (VLSI), a code word for the design and fabrication of integrated circuits with very large numbers of logic devices.
Peter Hibbard +2 more
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Computing chemistry on the web
Drug Discovery Today, 2005The development of on-line software tools is changing the way we traditionally perform our analysis in drug design, but will chemoinformatics be forever behind bioinformatics in this development?
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Computational Chemistry on Commodity-Type Computers
Journal of Chemical Information and Computer Sciences, 1998A number of inexpensive computers were benchmarked with the ab initio program Gaussian 94, using both small standard test jobs and larger density functional (DFT) calculations. Several varieties of Pentium (x86) and Alpha CPU based systems were tested. Most of them were running under the open source code operating system Linux.
Marc C. Nicklaus +4 more
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1986
Today, the situation has been reached where, in many cases, the computational chemist can substitute the computing machine for the test tube. Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
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Today, the situation has been reached where, in many cases, the computational chemist can substitute the computing machine for the test tube. Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
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Computers in clinical chemistry
Analytical Chemistry, 1974Ronald H. Laessig, Thomas H. Schwartz
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2015
The expansion of theoretical chemistry and molecular modeling analysis has been assisted by advanced computational platforms. Computers not only can be used to solve complex chemical equations, but also to provide a suitable graphical viewer package to hypothetically visualize simulated operations and their output.
Kunal Roy +2 more
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The expansion of theoretical chemistry and molecular modeling analysis has been assisted by advanced computational platforms. Computers not only can be used to solve complex chemical equations, but also to provide a suitable graphical viewer package to hypothetically visualize simulated operations and their output.
Kunal Roy +2 more
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