Inhaltsverzeichnis
2021 -
- Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
S. Burger, S. Stopkowicz, and J. Gauss
J. Phys. Chem. A 129, 623-632 (2025) - Finite-Field Cholesky Decomposed Coupled-Cluster Techniques (ff-CD-CC): Theory and Application to Pressure Broadening of Mg by a He Atmosphere and a Strong Magnetic Field
S. Blaschke, M.-P. Kitsaras, and S. Stopkowicz
Phys. Chem. Chem. Phys. 26, 28828-28848 (2024)
Part of the Themed Collections "PCCP 2023 Emerging Investigator" - Diagrams in Polaritonic Coupled Cluster Theory
L. Monzel and S. Stopkowicz
J. Phys. Chem. A, 128, 9572–9586 (2024) - Efficient Approximate Screening Techniques for Integrals over London Atomic Orbitals
S. Blaschke, S. Stopkowicz, and A. Pausch
J. Chem. Phys. 161, 024117 (2024) - The Approximate Coupled-Cluster Methods CC2 and CC3 in a Finite Magnetic Field
M.-P. Kitsaras, L. Grazioli, and S. Stopkowicz
J. Chem. Phys. 160, 094112 (2024) - Theoretical Prediction of Closed-Shell Paramagnetism for Scandium and Yttrium Hydride
L. Grazioli, L.T. Schleicher, S. Stopkowicz, and J. Gauss
J. Comp. Chem. 45, 1215-1223 (2024) - A Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
C. Zhang, F. Lipparini, S. Stopkowicz, J. Gauss, and L. Cheng
J. Chem. Theory Comput. 20, 787-798 (2024) - Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields
B. S. Ofstad, M. Wibowo-Teale, H. E. Kristiansen, E. Aurbakken, M.-P. Kitsaras, Ø. S. Schøyen, E. Hauge, S. Kvaal, S. Stopkowicz, A. M. Wibowo-Teale, T. B. Pedersen
J. Chem. Phys. 159, 204109 (2023) - Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen-Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes
H. Verplancke, M. Diefenbach, J. N. Lienert, M. Ugandi, M.-P. Kitsaras, M. Roemelt, S. Stopkowicz and M. C. Holthausen
Isr. J. Chem. 63, e202300060 (2023)
- A DZ White Dwarf with a 30 MG Magnetic Field
M.A. Hollands, S. Stopkowicz, M.-P. Kitsaras, F. Hampe, S. Blaschke, J.J. Hermes
Mon. Not. R. Astron. Soc. 520, 3560-3575 (2023)
- 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
J. Chem. Phys. 157, 084122-1-10 (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
Mol. Phys. 121, e2101562 (2023)
- 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) - 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 33S and 35S
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)