J
Jens M. H. Thomas
Researcher at University of Liverpool
Publications - 29
Citations - 979
Jens M. H. Thomas is an academic researcher from University of Liverpool. The author has contributed to research in topics: Ab initio & Medicine. The author has an hindex of 12, co-authored 26 publications receiving 852 citations. Previous affiliations of Jens M. H. Thomas include Daresbury Laboratory & University of Manchester.
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The GAMESS-UK electronic structure package: algorithms, developments and applications
Martyn F. Guest,Ian J. Bush,Hubertus J. J. van Dam,Paul Sherwood,Jens M. H. Thomas,Joop H. van Lenthe,Remco W. A. Havenith,John Kendrick +7 more
TL;DR: Gamess-UK as mentioned in this paper is an ab initio quantum chemistry package that offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms.
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Crystal Structure of the Nipah Virus Phosphoprotein Tetramerization Domain
Jessica F. Bruhn,Katherine C. Barnett,Jaclyn Bibby,Jens M. H. Thomas,Ronan M. Keegan,Daniel J. Rigden,Zachary A. Bornholdt,Erica Ollmann Saphire +7 more
TL;DR: This work presents the crystal structure of the multimerization domain of Nipah virus P: a long, parallel, tetrameric, coiled coil with a small, α-helical cap structure.
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Electron delocalization in the metallabenzenes: A computational analysis of ring currents
TL;DR: Analysis of individual orbital contributions to both the ring currents and chemical shielding values based upon the ipsocentric and CSGT methods has shown that complexes such as the 18 electron Ir or Rh(C 5H 5)(PH 3) 2Cl 2 molecules should be classed as aromatic, whereas the 16 electron complexes should not.
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The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age
Samuel E. Adams,Pablo de Castro,Pablo Echenique,Pablo Echenique,Jorge Estrada,Jorge Estrada,Marcus D. Hanwell,Peter Murray-Rust,Paul Sherwood,Jens M. H. Thomas,Joseph A Townsend +10 more
TL;DR: This paper describes how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results.
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Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials
Jens M. H. Thomas,Abbie Trewin +1 more
TL;DR: In this article, a number of topological structures for PAF-1 are compared with an amorphous structure, reproducing the ultrahigh surface area and pore volume observed experimentally.