Roger D. Amos

University of Canberra — Australia

Physics and Astronomy · Physical Sciences

55h-index9.8kcitations171works0.72yr avg
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Research Topics

Advanced Chemical Physics Studies(107), Spectroscopy and Quantum Chemical Studies(50), Molecular spectroscopy and chirality(25), Molecular Spectroscopy and Structure(24), Atmospheric Ozone and Climate(22)

Publications171 total

Unlocking the future of materials science: key insights from the DCTMD workshop
Journal of Materials Informatics·2025Open Access
Spectroscopic Constants of Chiral Isomers of Acetamide
The Journal of Physical Chemistry A·2025
Reproducible density functional theory predictions of bandgaps for materials
Computational Condensed Matter·2025Open Access
Reliable Density Functional Theory Predictions of Bandgaps for Materials
arXiv (Cornell University)·2025Open Access
Standards for Meaningful Evaluations of Machine Learning Interatomic Potentials Software
˜The œminerals, metals & materials series·2025
Analysis of chiral oxirane molecules in preparation for next generation telescopes: A review, new analysis, & a chiral molecule database
Astronomy and Computing·2024· 4 citedOpen Access
Analysis of Chiral Oxirane Molecules in Preparation for Next Generation Telescopes: A Review, New Analysis, & a Chiral Molecule Database
arXiv (Cornell University)·2023Open Access
Reliable density functional and G_0 W_0 approaches to the calculation of bandgaps in 2D materials
arXiv (Cornell University)·2023Open Access
Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles—Transferability towards Bulk
Nanomaterials·2023· 10 citedOpen Access
Computational studies of HCCCCS isomers
Molecular Physics·2023· 3 citedOpen Access
Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles
Nanomaterials·2022· 20 citedOpen Access
Gather -- a better way to codehack online
arXiv (Cornell University)·2022Open Access
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
Chemical Science·2021· 12 citedOpen Access
Accurate prediction of the properties of materials using the <scp>CAM‐B3LYP</scp> density functional
Journal of Computational Chemistry·2021· 84 citedOpen Access
Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
PubMed·2021· 1 citedOpen Access
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of defects in materials
arXiv (Cornell University)·2020· 1 citedOpen Access
The SMFA program for quantum chemistry calculations on large molecules
Wiley Interdisciplinary Reviews Computational Molecular Science·2019· 8 cited
Feature Engineering for Materials Chemistry—Does Size Matter?
Journal of Chemical Information and Modeling·2019· 9 cited
Application of the Systematic Molecular Fragmentation by Annihilation Method to <i>ab Initio</i> NMR Chemical Shift Calculations
The Journal of Physical Chemistry A·2018· 13 citedOpen Access
Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach
The Journal of Physical Chemistry A·2016· 18 cited
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Frequent Co-authors

Nicholas C. Handy(32), Christopher W. Murray(6), Julia E. Rice(6), Rika Kobayashi(5), J. S. Andrews(4), Gregory J. Laming(4), Dylan Jayatilaka(4), Peter J. Knowles(3), E.D. Simandiras(3), Andrew Willetts(3), Philip J. Stephens(3), David J. Tozer(2), Carole Van Caillie(2), Jeffrey R. Reimers(2), John A. Pople(2), Timothy J. Lee(2), Paul E. Maslen(2), Jeffrey F. Gaw(2), Emmanuel D. Simandiras(2), Susan M. Colwell(2)