James E. T. Smith, Ph.D.

James E. T. Smith

Publications

  1. Samuel M. Greene, Robert J. Webber, James E. T. Smith, Jonathan Weare, Timothy C. Berkelbach. "Full Configuration Interaction Excited-State Energies in Large Active Spaces from Randomized Subspace Iteration". (2022). 18, 12, 7218-7232.
    DOI arXiv
  2. James E. T. Smith, Joonho Lee, Sandeep Sharma. "Nuclear Gradients of Near-Exact Complete Active Space Self-Consistent Field Wave Functions". Journal of Chemical Physics. (2022). 157, 094104.
    DOI arXiv Code
  3. Wyatt Zagorec-Marks, James E. T. Smith, Madison M. Foreman, Sandeep Sharma, J. Mathias Weber. "Intrinsic Electronic Spectra of Cryogenically Prepared Protoporphyrin IX Ions in Vacuo Deprotonation-Induced Stark Shifts". Physical Chemistry Chemical Physics (2020) 22, 20295-20302.
    DOI Code
  4. Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus Juul Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan. "Recent developments in the PySCF program package". J. Chem. Phys. 153, (2020) 024109.
    DOI
  5. Joel W. Clancey, Andrew S. Cavanagh, James E. T. Smith, Sandeep Sharma, and Steven M. George. "Volatile Etch Species Produced During Thermal Al2O3 Atomic Layer Etching", J. Phys. Chem. C, 124, (2020) 287-299.
    DOI
  6. Giuseppe Carleo, Kenny Choo, Damian Hofmann, James E. T. Smith, Tom Westerhout,Fabien Alet, Emily J. Davis, Stavros Efthymiou, Ivan Glasser, Sheng-Hsuan Lin, Marta Mauri, Guglielmo Mazzola, Christian B. Mendl, Evert van Nieuwenburg, Ossian O'Reilly,Hugo Theveniaut, Giacomo Torlai, and Alexander Wietek,"NetKet: A Machine Learning Toolkit for Many-Body Quantum Systems", SoftwareX, 10, (2019) 00311.
    DOI
  7. Leah G. Dodson, Wyatt Zagorec-Marks, Shuang Xu, James E. T. Smith, J. Mathias Weber, "Intrinsic photophysics of nitrophenolate ions studied by cryogenic ion spectroscopy", Phys. Chem. Chem. Phys. (2018) 28535 - 28543.
    DOI
  8. James E. T. Smith Bastien Mussard, Adam A. Holmes, Sandeep Sharma, "Cheap and near exact CASSCF with large active spaces", J. Chem. Theor. and Comp. 13 (2017) 5468-5478. (Editor's Choice).
    DOI arXiv Code
  9. Shuang Xu, James E. T. Smith, Samer Gozem, Anna I. Krylov, J. Mathias Weber. "Electronic Spectra of Tris(2,2'-bipyridine)-M(II) Complex Ions in Vacuo (M = Fe and Os)", Inorg. Chem. 56, (2017) 7029–7037.
    DOI
  10. Shuang Xu, James E. T. Smith, J. Mathias Weber, "UV Spectra of Tris(2,2'-bipyridine)-M(II) Complex Ions in Vacuo (M = Mn, Fe, Co, Ni, Cu, Zn)", Inorg. Chem. 55 (2016) 11937–11943.
    DOI
  11. S. Xu, James E. T. Smith, J. M. Weber, "Hydration of a Binding Site with Restricted Solvent Access – Solvatochromic Shift of the Electronic Spectrum of a Ruthenium Polypyridine Complex, One Molecule at a Time", J. Phys. Chem. A, 120 (2016) 7650–7658.
    DOI
  12. Shuang Xu, James E. T. Smith, J. Mathias Weber, "The Electronic Spectrum of Cryogenic Ruthenium-Tris-Bipyridine Dications in Vacuo", J. Chem. Phys. 145 (2016) 024304.
    DOI
  13. Shuang Xu, James E. T. Smith, J. Mathias Weber, "Ligand Influence on the Electronic Spectra of Dicationic Ruthenium-Bipyridine-Terpyridine Complexes", J. Phys. Chem. A 120 (2016) 2350–2356.
    DOI
All Publications