Zum Inhalt springen Publikationen Stella Stopkowicz
2021 -
Computation of NMR Shieldings at the CASSCF Level Using Gauge-Including Atomic Orbitals and Cholesky Decomposition
T. Nottoli, S. Burger, S. Stopkowicz, J. Gauss, and F. Lipparini
submitted for publication (2022)
Cholesky Decomposition of Two-Electron Integrals in Quantum-Chemical Calculations with Perturbative or Finite Magnetic Fields using Gauge-Including Atomic Orbitals
J. Gauss, S. Blaschke, S. Burger, T. Nottoli, F. Lipparini and S. Stopkowicz
s ubmitted for publication (2022)
Cholesky Decomposition of Complex Two-Electron Integrals over GIAOs: Efficient MP2 Computations for Large Molecules in Strong Magnetic Fields
S. Blaschke and S. Stopkowicz*
J. Chem. Phys., 156 , 044115 (2022)
NMR Chemical Shift Computations at Second-Order Møller-Plesset
Perturbation Theory Using Gauge-Including Atomic Orbitals and
Cholesky-Decomposed Two-Electron Integrals
S. Burger, F. Lipparini, J. Gauss, and S. Stopkowicz*
J. Chem. Phys. , 155, 074105 (2021)
Complex Ground-State and Excitation Energies in Coupled-Cluster Theory
S. Thomas, F. Hampe, S. Stopkowicz, and J. Gauss*
Mol. Phys. 119 , e1968056 (2021)
Spin-contamination in MP2 and CC2, a surprising issue
M.-P. Kitsaras and S. Stopkowicz*
Communication, Special Issue "Special Collection in Honor of Women in Chemical Physics and Physical Chemistry": J. Chem. Phys . 154, 131101 (2021)
2016 - 2020
Foreword: Prof. Gauss Festschrift
J.J. Eriksen, S. Stopkowicz, T.-C. Jagau, and T. Helgaker
Special Issue "In Honour of Jürgen Gauss": Mol. Phys. 118 , e1817247 (2020)
Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
Florian Hampe, Niklas Gross, and S. Stopkowicz*
Phys. Chem. Chem. Phys. 22 , 23522 (2020)
Part of the Themed Collections "Emerging Investigator " & "2020 PCCP HOT Articles "
Coupled-Cluster Techniques for Computational Chemistry: The CFOUR Program Package
D. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P.G. Szalay, J. Gauss*, and J.F. Stanton
J. Chem. Phys. 152 , 214108 (2020)
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields using Equation-of-Motion and Linear Response Coupled-Cluster Theory
F. Hampe* and S. Stopkowicz*
J. Chem. Theory Comput. 15 , 4036 (2019)
GW Quasiparticle Energies of Atoms in Strong Magnetic Fields
C. Holzer, A. M. Teale, F. Hampe, S. Stopkowicz, T. Helgaker, and W. Klopper*
J. Chem. Phys . 150 , 214112 (2019), Erratum: J. Chem. Phys. 151 , 069902 (2019)
A One-Electron Variant of Direct Perturbation Theory for the Treatment of Scalar-Relativistic Effects
S. Stopkowicz and J. Gauss*
Special Issue “Dieter Cremer memorial Issue”: Mol. Phys. 117 , 1242 (2019)
Kohn-Sham Energy Decomposition for Molecules in a Magnetic Field
S. Reimann, A. Borgoo*, J. Austad, E. I. Tellgren, A. M. Teale, T. Helgaker, and S. Stopkowicz
Mol. Phys. 117 , 97 (2019)
Perspective: Coupled Cluster Theory for Atoms and Molecules in Strong Magnetic Fields
S. Stopkowicz*
Special Issue “8th Congress of the International Society for Theoretical Chemical Physics”: Int. J. Quant. Chem. 118 , e25391 (2018)
Cover Image
Equation-of-Motion Coupled-Cluster Methods for Atoms and Molecules in Strong Magnetic Fields
F. Hampe* and S. Stopkowicz*
J. Chem. Phys. 146 , 154105 (2017)
AIP Press release , JGU Pressemitteilung
2011 - 2015
Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals
J. W. Furness*, J. Verbeke, E. I. Tellgren, S. Stopkowicz, U. Ekström, T. Helgaker, and A. M. Teale*
J. Chem. Theory Comput. 11 , 4169 (2015)
Spin-Orbit Couplings within the Equation-of-Motion Coupled-Cluster Framework: Theory, Implementation, and Benchmark Calculations
E. Epifanovsky, K. Klein, S. Stopkowicz, J. Gauss, and A. I. Krylov
J. Chem. Phys. 143 , 064102 (2015)
Coupled-Cluster Theory for Atoms and Molecules in Strong Magnetic Fields
S. Stopkowicz*, J. Gauss, K. K. Lange, E. I. Tellgren, and T. Helgaker
J. Chem. Phys. 143 , 074110 (2015)
The Importance of Current Contributions to Shielding Constants in Density-Functional Theory
S. Reimann*, U. Ekström*, S. Stopkowicz, A. M. Teale, A. Borgoo, and T. Helgaker
Phys. Chem. Chem. Phys. 17 , 18834 (2015)
Revised Values for the Nuclear Quadrupole Moments of 33 S and 35 S
S. Stopkowicz* and J. Gauss*
Phys. Rev. A 90 , 022507 (2014)
Analytic Energy Derivatives in Relativistic Quantum Chemistry
L. Cheng, S. Stopkowicz, and J. Gauss*
Special Issue "VIIIth Congress of the International Society for Theoretical Chemical Physics": Int. J. Quantum Chem. 114 , 1108 (2014)
Spin-free Dirac-Coulomb Calculations Augmented with a Perturbative Treatment of Spin-orbit Effects at the Hartree-Fock Level
L. Cheng*, S. Stopkowicz*, and J. Gauss*
J. Chem. Phys. 139 , 214114 (2013)
The Bromine Nuclear Quadrupole Moment revisited
S. Stopkowicz, L. Cheng, M. E. Harding, C. Puzzarini, and J. Gauss*
Special Issue “In Honour of Trygve Helgaker”: Mol. Phys. 111 , 1382 (2013)
The Route to High Accuracy in Ab Initio Calculations of Cu Quadrupole-Coupling Constants
L. Cheng*, S. Stopkowicz*, J. F. Stanton*, and J. Gauss*
J. Chem. Phys. 137 , 224302 (2012)
Rotational Spectra of Rare Isotopic Species of Fluoroiodomethane: Determination of the Equilibrium Structure from Rotational Spectroscopy and Quantum-chemical Calculations
C. Puzzarini*, G. Cazzoli, J. C. López*, J. L. Alonso, A. Baldacci*, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss*
J. Chem. Phys. 137 , 024310 (2012)
Direct Perturbation Theory in Terms of Energy Derivatives: Scalar-Relativistic Treatment up to Sixth-Order
W. Schwalbach*, S. Stopkowicz*, L. Cheng*, and J. Gauss*
J. Chem. Phys. 135 , 194114 (2011)
Precise Laboratory Measurements for trans-DCOOH and trans-HCOOD for Astrophysical Observations
G. Cazzoli, C. Puzzarini*, S. Stopkowicz, and J. Gauss
Astrophys. J. Suppl 196 , 10 (2011)
Spectroscopic Investigation of Fluoroiodomethane, CH2FI: Fourier-Transform Microwave and Millimeter-/Submillimeter-Wave Spectroscopy and Quantum-Chemical Calculationsy
C. Puzzarini*, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci*, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss*
J. Chem. Phys. 134 , 174312 (2011)
Fourth-Order Relativistic Corrections to Electrical Properties Using Direct Perturbation Theory
S. Stopkowicz* and J. Gauss*
J. Chem. Phys. 134 , 204106 (2011)
Microwave, High-Resolution Infrared und Quantum-Chemical Investigations of CHBrF2 : the Ground and v4 =1 States
G. Cazzoli, L. Cludi, C. Puzzarini*, P. Stoppa, A. Pietropolli Charmet, N. Tasinato, A. Baldacci, A. Baldan, S. Giogianni, S. Stopkowicz, and J. Gauss
J. Phys. Chem. A. 115 , 453 (2011)
The Rotational Spectrum of trans-DCOOD: Lamb-Dip Measurements, THz Spectroscopy and Quantum-Chemical Calculations
G. Cazzoli, C. Puzzarini*, S. Stopkowicz, and J. Gauss*
Chem. Phys. Lett. 502 , 42 (2011)
Direct Perturbation Theory in Terms of Energy Derivatives: Fourth-Order Relativistic Corrections
S. Stopkowicz* and J. Gauss*
J. Chem. Phys. 134 , 064114 (2011)
2008 - 2010
The Hyperfine Structure in the Rotational Spectra of trans-Formic Acid: Lamb-Dip Measurements and Quantum-Chemical Calculations
G. Cazzoli*, C. Puzzarini*, S. Stopkowicz*, and J. Gauss*
Astron. & Astrophys. 520 , A64 (2010)
Relativistic Corrections to Electrical First-Order Properties using Direct Perturbation Theory
S. Stopkowicz* and J. Gauss*
J. Chem. Phys. 129 , 164119 (2008)
The Hyperfine Structure in the Rotational Spectra of Bromofluoromethane: Lamb-Dip Technique and Quantum-Chemical Calculations
G. Cazzoli*, C. Puzzarini, S. Stopkowicz, and J. Gauss
Special Issue “High Resolution Molecular Spectroscopy-Dijon 2007”: Mol. Phys. 106 , 1181 (2008)