Literature DB >> 20532308

Utilizing high performance computing for chemistry: parallel computational chemistry.

Wibe A de Jong1, Eric Bylaska, Niranjan Govind, Curtis L Janssen, Karol Kowalski, Thomas Müller, Ida M B Nielsen, Hubertus J J van Dam, Valera Veryazov, Roland Lindh.   

Abstract

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 development will also be discussed.

Year:  2010        PMID： 20532308     DOI： 10.1039/c002859b

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN： 1463-9076            Impact factor:   3.676


  5 in total

1.  Iterative stochastic subspace self-consistent field method.

Authors:  Pierre-François Loos; Jean-Louis Rivail; Xavier Assfeld
Journal:  J Mol Model       Date:  2017-05-02       Impact factor: 1.810

2.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

3.  On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters.

Authors:  David B Williams-Young; Wibe A de Jong; Hubertus J J van Dam; Chao Yang
Journal:  Front Chem       Date:  2020-12-10       Impact factor: 5.221

4.  Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors.

Authors:  Acassio Rocha-Santos; Elton José Ferreira Chaves; Igor Barden Grillo; Amanara Souza de Freitas; Demétrius Antônio Machado Araújo; Gerd Bruno Rocha
Journal:  ACS Omega       Date:  2021-03-23

5.  Modeling catalytic promiscuity in the alkaline phosphatase superfamily.

Authors:  Fernanda Duarte; Beat Anton Amrein; Shina Caroline Lynn Kamerlin
Journal:  Phys Chem Chem Phys       Date:  2013-06-03       Impact factor: 3.676
  5 in total

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