Journal articles

  1. E. Roy Miller, S. M. Parker,
    (2024) submitted
    "Numerically Stable Resonating Hartree-Fock" (arXiv:2411.00712)
  2. W. B. Martin, R. E. Warburton, S. M. Parker, V. O. Rodionov,
    Nature Synthesis (2024)
    doi: 10.1038/s44160-024-00642-1
    "On the characterization of γ-graphyne" (chemRxiv:2023.xl3gp.v3)
  3. Z. Zhou, S. M. Parker,
    Journal of Chemical Theory and Computation, 20, 6738-6746 (2024)
    doi: 10.1021/acs.jctc.4c00577
    "Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning" (arXiv:2404.17133)
    Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
  4. E. Roy Miller, S. J. Hoehn, A. Kumar, D. Jiang, S. M. Parker,
    The Journal of Chemical Physics, 161, 034105 (2024)
    doi: 10.1063/5.0203679
    "Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S2 State: Surface Hopping with Time-Dependent Density Functional Theory" (arXiv:2402.10336)
    Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S<sub>2</sub> State: Surface Hopping with Time-Dependent Density Functional Theory
  5. Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begusic, F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. A. Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstic, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodynski, J. M. Yu, B. Zerulla, F. Furche, C. Hättig, M. Sierka, D. P. Tew, F. Weigend,
    Journal of Chemical Theory and Computation, 19, 6859-6890 (2023)
    doi: 10.1021/acs.jctc.3c00347
    "Turbomole: Today and Tomorrow"
  6. Z. Zhou, F. Della Sala, S. M. Parker,
    The Journal of Physical Chemistry Letters, 14, 1968-1976 (2023)
    doi: 10.1021/acs.jpclett.2c03698
    "Minimal auxiliary basis set approach for the electronic excitation spectra of organic molecules" (submitted version)
    Minimal auxiliary basis set approach for the electronic excitation spectra of organic molecules
  7. V. G. Desyatkin, W. B. Martin, A. E. Aliev, N. E. Chapman, A. F. Fonseca, D. S. Galvão, E. Roy Miller, K. H. Stone, Z. Wang, D. Zakhidov, F. T. Limpoco, S. R. Almahdali, S. M. Parker, R. H. Baughman, V. O. Rodionov,
    Journal of the American Chemical Society, 144, 17999-18008 (2022)
    doi: 10.1021/jacs.2c06583
    "Scalable Synthesis and Characterization of Multilayer γ-Graphyne, New Carbon Crystals with a Small Direct Band Gap" (arXiv:2301.05291)
  8. Z. Zhou, S. M. Parker,
    The Journal of Chemical Physics, 155, 204111 (2021)
    doi: 10.1063/5.0071013
    "Accelerating molecular property calculations with semiempirical preconditioning" (accepted version)
  9. M. Gupta, M. Singha, D. Rasale, Z. Zhou, S. Bhandari, S. Beasley, J. Sakr, S. M. Parker, R. Spitale,
    Organic Letters, 23, 7183-7187 (2021)
    doi: 10.1021/acs.orglett.1c02584
    "Mutually orthogonal bioconjugation of vinyl nucleosides for RNA metabolic labeling"
  10. J. Jimenez, Z. Zhou, A. L. Rheingold, S. M. Parker, G. Sauvé,
    Inorganic Chemistry, 60, 13320-13331 (2021)
    doi: 10.1021/acs.inorgchem.1c01597
    "Tuning the properties of azadipyrromethene-based near-infrared dyes using intramolecular BO-chelation and peripheral substitutions"
  11. S. M. Parker, C. J. Schiltz,
    The Journal of Chemical Physics, 153, 174109 (2020)
    doi: 10.1063/5.0024372
    "Surface hopping with cumulative probabilities: even sampling and improved reproducibility" (accepted version) (Scilight featured article )
  12. S. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. Marefat Khah, S. Karbalaei Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu,
    The Journal of Chemical Physics, 152, 184107 (2020)
    doi: 10.1063/5.0004635
    "TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations"
  13. S. M. Parker, S. Roy, F. Furche,
    Physical Chemistry Chemical Physics, 21, 18999-19010 (2019)
    doi: 10.1039/C9CP03127H
    "Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation"
  14. M. Kubota, S. Nainar, S. M. Parker, W. England, F. Furche, R. Spitale,
    ACS Chemical Biology, 14, 1698-1707 (2019)
    doi: 10.1021/acschembio.9b00079
    "Expanding the Scope of RNA Metabolic Labeling with Vinyl Nucleosides and Inverse Electron-Demand Diels-Alder Chemistry"
  15. S. M. Parker, D. Rappoport, F. Furche,
    Journal of Chemical Theory and Computation, 14, 807-819 (2018)
    doi: 10.1021/acs.jctc.7b01008
    "Quadratic response properties from TDDFT: trials and tribulations"
  16. M. Muuronen, S. M. Parker, E. Berardo, A. Le, M. Zwijnenburg, F. Furche,
    Chemical Science, 8, 2179-2183 (2017)
    doi: 10.1039/C6SC04378J
    "Mechanism of Photocatalytic Water Oxidation on Small TiO2 Nanoparticles"
  17. S. M. Parker, S. Roy, and F. Furche,
    The Journal of Chemical Physics, 145, 134105 (2016)
    doi: 10.1063/1.4963749
    "Unphysical divergences in response theory"
  18. V. A. Nasluzov, S. M. Parker, A. Genest, A. M. Shor, E. A. Ivanova-Shor, N. Rösch,
    Kinetics and Catalysis, 56, 631 (2015)
    doi: 10.1134/S0023158415050134
    "Trinuclear tantalum clusters grafted to hydroxylated silica surfaces: A density-functional embedded-cluster study"
  19. I. Kim, S. M. Parker, T. Shiozaki,
    Journal of Chemical Theory and Computation, 11, 3636 (2015)
    doi: 10.1021/acs.jctc.5b00429
    "Orbital Optimization in the Active Space Decomposition Model" (arXiv:1505.02346)
  20. S. M. Parker, T. Shiozaki,
    The Journal of Chemical Physics, 141, 211102 (2014)
    doi: 10.1063/1.4902991
    "Active space Decomposition with multiple sites: Density matrix renormalization group algorithm" (arXiv:1410.6407) (2014 JCP Editors' Choice)
  21. S. M. Parker, M. Smeu, I. Franco, M. A. Ratner, T. Seideman,
    Nano Letters, 14, 4587 (2014)
    doi: 10.1021/nl501629c
    "Molecular Junctions: Can Pulling Influence Optical Controllability"
  22. S. M. Parker, T. Shiozaki,
    Journal of Chemical Theory and Computation, 10, 3738 (2014)
    doi: 10.1021/ct5004753
    "Quasi-diabatic states from active space decomposition" (ACS Editors' Choice on August 9, 2014)
  23. S. M. Parker, T. Seideman, M. A. Ratner, T. Shiozaki,
    Journal of Physical Chemistry C, 118, 12700 (2014)
    doi: 10.1021/jp505082a
    "Model Hamiltonian analysis of singlet fission from first principles"
  24. S. M. Parker, T. Seideman, M. A. Ratner, T. Shiozaki,
    The Journal of Chemical Physics, 139, 021108 (2013)
    doi: 10.1063/1.4813827
    "Active-space decomposition for molecular dimers"
  25. Y. Wu, V. A. Karttunen, S. M. Parker, A. Genest, N. Rösch,
    Organometallics, 32, 2363 (2013)
    doi: 10.1021/om301236n
    "Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study"
  26. S. M. Parker, M. A. Ratner, T. Seideman,
    Molecular Physics, 110, 1941 (2012)
    doi: 10.1080/00268976.2012.695808
    "Simulating strong field control of axial chirality using optimal control theory"
  27. S. M. Parker, M. A. Ratner, T. Seideman,
    The Journal of Chemical Physics, 135, 224301 (2011)
    doi: 10.1063/1.3663710
    "Coherent control of molecular torsion"

Book chapters

  1. S. M. Parker, F. Furche,
    69-86, (2018), doi: 10.1007/978-981-10-5651-2_4
    "Response theory and molecular properties"
    in Frontiers in Quantum Chemistry, edited by M. J. Wójcik, H. Nakatsuji, B. Kirtman, Y. Ozaki, Springer Singapore