stellast

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Academic interests

  • Moleclues in strong magnetic fields
  • Relativistic quantum chemistry

Publications

Publications

 

  1. G. Cazzoli, C. Puzzarini, S. Stopkowicz, and J. Gauss. The hyperfi ne structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations. Mol. Phys. 106, 1181 (2008).
  2. S. Stopkowicz and J. Gauss. Relativistic corrections to electrical first-order properties using direct perturbation theory. J. Chem. Phys. 129, 164119 (2008).
  3. G. Cazzoli, C. Puzzarini, S. Stopkowicz, and J. Gauss. Hyperfi ne structure in the rotational spectra of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations. Astron. & Astrophys. 520, A64-1-6 (2010).
  4. S. Stopkowicz and J. Gauss. Direct perturbation theory in terms of energy derivatives: Fourth-order relativistic corrections at the Hartree-Fock level. J. Chem. Phys. 134, 064114 (2011).
  5. G. Cazzoli, C. Puzzarini, S. Stopkowicz, and J. Gauss. The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations. Chem. Phys. Letters 502, 42 (2011).
  6. G. Cazzoli, L. Cludi, C. Puzzarini, P. Stoppa, A. Pietropolli Charmet, N. Tasinato, A. Baldacci, A. Baldan, S. Giogianni, S. Stopkowicz, and J. Gauss. Microwave, High-Resolution Infrared, and Quantum-Chemical Investigations of CHBrF2: the Ground and v4=1 States. J. Phys. Chem. A 115, 453 (2011).
  7. S. Stopkowicz and J. Gauss. Fourth-order relativistic corrections to electrical properties using direct perturbation theory. J. Chem. Phys. 134, 204106 (2011).
  8. C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss. Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations. J. Chem. Phys. 134, 174312 (2011).
  9. G. Cazzoli, C. Puzzarini, S. Stopkowicz, and J. Gauss. Precise laboratory measurements for trans-DCOOH and trans-HCOOD for astrophysical observations. Astrophys. J. Suppl., 196, 10/1–7 (2011).
  10. W. Schwalbach, S. Stopkowicz, L. Cheng, and J. Gauss. Direct perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth-order. J. Chem. Phys. 135, 194114 (2011).
  11. C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng and J. Gauss. Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations, J. Chem. Phys. 137, 024310 (2012).
  12. L. Cheng, S. Stopkowicz, J. F. Stanton, and J. Gauss. The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants, J. Chem. Phys. 137, 224302 (2012).
  13. S. Stopkowicz, L. Cheng, M. E. Harding, C. Puzzarini, and J. Gauss. The bromine nuclear quadrupole moment revisited, Mol. Phys. 111, 1382-1389 (2013).
  14. L. Cheng, S. Stopkowicz, and J. Gauss. Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level, J. Chem. Phys. 139, 214114 (2013). 
  15. L. Cheng, S. Stopkowicz, and J. Gauss. Analytic energy derivatives in relativistic quantum chemistry, Int. J. Quantum Chem. 2014, DOI: 10.1002/qua.24636

 

  • Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella; Gauss, Jürgen & Krylov, Anna I. (2015). Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. Journal of Chemical Physics.  ISSN 0021-9606.  143:064102(6) . doi: 10.1063/1.4927785
  • Furness, James W.; Verbeke, Joachim; Tellgren, Erik; Stopkowicz, Stella; Ekström, Ulf Egil; Helgaker, Trygve & Teale, Andrew Michael (2015). Current density functional theory using meta-generalized gradient exchange-correlation functionals. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  11(9), s 4169- 4181 . doi: 10.1021/acs.jctc.5b00535
  • Reimann, Sarah; Ekström, Ulf Egil; Stopkowicz, Stella; Teale, Andrew Michael; Borgoo, Alex & Helgaker, Trygve (2015). The importance of current contributions to shielding constants in density-functional theory. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  17(28), s 18834- 18842 . doi: 10.1039/c5cp02682b
  • Stopkowicz, Stella; Gauss, Jürgen; Lange, Kai Kaarvann; Tellgren, Erik & Helgaker, Trygve (2015). Coupled-cluster theory for atoms and molecules in strong magnetic fields. Journal of Chemical Physics.  ISSN 0021-9606.  143:074110(7) . doi: 10.1063/1.4928056
  • Cheng, Lan; Stopkowicz, Stella & Gauss, Jürgen (2014). Analytic Energy Derivatives in Relativistic Quantum Chemistry. International Journal of Quantum Chemistry.  ISSN 0020-7608.  114(17), s 1108- 1127 . doi: 10.1002/qua.24636
  • Stopkowicz, Stella & Gauss, Jürgen (2014). Revised values for the nuclear quadrupole moments of S33 and S35. Physical Review A. Atomic, Molecular, and Optical Physics.  ISSN 1050-2947.  90(2) . doi: 10.1103/PhysRevA.90.022507
  • Stopkowicz, Stella; Cheng, Lan; Harding, Michael E.; Puzzarini, Cristina & Gauss, Jürgen (2013). The bromine nuclear quadrupole moment revisited. Molecular Physics.  ISSN 0026-8976.  111(9-11), s 1382- 1389 . doi: 10.1080/00268976.2013.796072
  • Cheng, Lan; Stopkowicz, Stella & Gauss, Jürgen (2013). Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level. Journal of Chemical Physics.  ISSN 0021-9606.  139, s 214114 . doi: 10.1063/1.4832739
  • Cheng, Lan; Stopkowicz, Stella; Stanton, John F. & Gauss, Jurgen (2012). The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants. Journal of Chemical Physics.  ISSN 0021-9606.  137(22) . doi: 10.1063/1.4767767

View all works in Cristin

  • Stopkowicz, Stella; Cheng, Lan & Gauss, Jurgen (2014). Accurate Determination of Nuclear Quadrupole Moments and Quadrupole-Coupling Constants. Show summary
  • Stopkowicz, Stella & Helgaker, Trygve (2014). Coupled-Cluster Theory for Molecules in Strong Magnetic Fields. Show summary
  • Stopkowicz, Stella (2013). Does Direct Perturbation Theory converge?.
  • Stopkowicz, Stella (2013). Does Direct Perturbation Theory converge?.
  • Stopkowicz, Stella & Helgaker, Trygve (2013). Correlated molecular energies in strong magnetic fields.

View all works in Cristin

Published Apr. 16, 2012 3:18 PM - Last modified Feb. 26, 2014 3:42 PM