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Chemistry

D-Index
65
Citations
12108
World Ranking
7844
National Ranking
188

Overview

Roger D. Amos is affiliated with the Australian National University in Australia. Their research primarily spans the fields of Materials Science and Chemistry, with noticeable depth in subfields such as Materials Chemistry, Spectroscopy, Computational Theory and Mathematics, Atomic and Molecular Physics, and Optics, as well as Inorganic Chemistry.

The scientist's work covers a range of main topics, including:

  • Machine Learning in Materials Science
  • Molecular Spectroscopy and Structure
  • Computational Drug Discovery Methods
  • Advanced Chemical Physics Studies
  • Molecular Spectroscopy and Chirality
  • Nanocluster Synthesis and Applications
  • Analytical Chemistry and Chromatography

Research outputs have appeared in several notable publication venues. Frequent venues include:

  • arXiv (Cornell University)
  • Nanomaterials
  • Journal of Computational Chemistry
  • Chemical Science
  • Astronomy and Computing

Significant papers authored or coauthored include:

  • "Accurate prediction of the properties of materials using the CAM-B3LYP density functional" (2021, Journal of Computational Chemistry)
  • "Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles" (2022, Nanomaterials)
  • "Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials" (2021, Chemical Science)
  • "Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles-Transferability towards Bulk" (2023, Nanomaterials)
  • "Analysis of chiral oxirane molecules in preparation for next generation telescopes: A review, new analysis, & a chiral molecule database" (2024, Astronomy and Computing)

The scientist has collaborated frequently with several coauthors, including:

  • Rika Kobayashi
  • Jeffrey R. Reimers
  • Michael J. Ford
  • Musen Li

Best Publications

  • Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds

    David J. Tozer;Roger D. Amos;Nicholas C. Handy;Bjorn O. Roos

  • Geometric derivatives of excitation energies using SCF and DFT

    Carole Van Caillie;Roger D. Amos

  • Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

    Carole Van Caillie;Roger D. Amos

  • Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

    Zheng-Li Cai;Maxwell J. Crossley;Jeffrey R. Reimers;Rika Kobayashi

  • The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

    Julia E. Rice;Roger D. Amos;Nicholas C. Handy;Timothy J. Lee

  • Restricted Møller—Plesset theory for open-shell molecules

    Peter J. Knowles;Jamie S. Andrews;Roger D. Amos;Nicholas C. Handy

  • The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex

    Rika Kobayashi;Roger D. Amos

  • Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory

    Nicholas C. Handy;Christopher W. Murray;Roger D. Amos

  • The harmonic frequencies of benzene

    Nicholas C. Handy;Paul E. Maslen;Roger D. Amos;Jamie S. Andrews

  • Calculation of polarizability derivatives using analytic gradient methods

    R.D. Amos

  • The elimination of singularities in derivative calculations

    N.C. Handy;R.D. Amos;J.F. Gaw;J.E. Rice

  • On the necessity of f basis functions for bending frequencies

    Emmanuel D. Simandiras;Julia E. Rice;Timothy J. Lee;Roger D. Amos

  • Open-shell M∅ller—Plesset perturbation theory

    Roger D. Amos;Jamie S. Andrews;Nicholas C. Handy;Peter J. Knowles

  • Electric and magnetic properties of CO, HF, HCI, and CH3F

    Roger D. Amos

  • Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride

    Julia E. Rice;Roger D. Amos;Susan M. Colwell;Nicholas C. Handy

  • On the efficient evaluation of analytic energy gradients

    J.E. Rice;R.D. Amos

  • Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum

    Paul E. Maslen;Nicholas C. Handy;Roger D. Amos;Dylan Jayatilaka

  • Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets

    Christopher W. Murray;Gregory J. Laming;Nicholas C. Handy;Roger D. Amos

  • An accurate ab initio study of the multipole moments and polarizabilities of methane

    R.D. Amos

  • AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia

    R. D. Amos;N. C. Handy;P. J. Knowles;J. E. Rice

Frequent Co-Authors

Nicholas C. Handy
Nicholas C. Handy University of Cambridge
Philip J. Stephens
Philip J. Stephens University of Southern California
Dylan Jayatilaka
Dylan Jayatilaka University of Western Australia
Julia E. Rice
Julia E. Rice IBM (United States)
David J. Tozer
David J. Tozer Durham University
Timothy J. Lee
Timothy J. Lee Ames Research Center
Peter J. Knowles
Peter J. Knowles Cardiff University
Frank J. Devlin
Frank J. Devlin University of Southern California
Jeffrey R. Reimers
Jeffrey R. Reimers University of Technology Sydney

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