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Utilizing high performance computing for chemistry: parallel computational chemistry [PDF]

Physical Chemistry Chemical Physics, 2010
Parallel 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 ...
Wibe A, de Jong, Eric, Bylaska, Niranjan, Govind, Curtis L, Janssen, Karol, Kowalski, Thomas, Müller, Ida M B, Nielsen, Hubertus J J, van Dam, Valera, Veryazov, Roland, Lindh   +9 more
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Computational chemistry at Janssen

Journal of Computer-Aided Molecular Design, 2016
Computer-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.
Herman van Vlijmen, Renee L. DesJarlais, Tara Mirzadegan   +2 more
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Computational Chemistry on Commodity-Type Computers

Journal of Chemical Information and Computer Sciences, 1998
A 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, Robert W. Williams, Bruno Bienfait, Eric S. Billings, Milan Hodoscek   +4 more
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Computational Methods in Computational Chemistry

Computational chemistry is a branch of chemistry that utilizes mathematical and computational methods to study the structure, properties, and reactivity of molecules. This paper discusses various calculation methods commonly used in computational chemistry, including molecular mechanics, semiempirical methods, ab initio methods, and density functional ...
Afif, Iffat Syafiqoh, Zainul, Rahadian, Nisariah, Zulfatul   +2 more
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Handbook of Computational Chemistry

2017
Theory and Methodology.-Applications of computational methods to model systems.-Solid state materials and nanomaterials.- Biomolecules.
Leszczynski J., Kaczmarek-Kedziera A., Puzyn T., Shukla M.K., Papadopoulos, Manthos G., Reis, Heribert   +5 more
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Computational Organic Chemistry

ChemInform, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
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Computing chemistry on the web

Drug Discovery Today, 2005
The 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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Chemistry on the computer

Physics Today, 2008
Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
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Computational Chemistry Studies of LIGNOLs

2013
The forest industries are developing new innovative products in addition to the traditional bulk products. A promising raw material for added-value products consists of lignans that are extracted in chemical pulping from residual knots. The anticarcinogenic and antioxidative lignan hydroxymatairesinol (HMR) is found in large amounts in the knots of ...
Thomas Sandberg, Patrik Eklund, Matti Hotokka   +2 more
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Computational chemistry

Computing in Science & Engineering, 2003
William L. Hase, Gustavo E. Scuseria
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