Publikationen

48.	Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields M.-P. Kitsaras, F. Hampe, L. Reimund, S. Stopkowicz arXiv:2505.06976 (2025)
47.	Quantification of the basis set error for molecules in strong magnetic fields and general orientation R. Farhaz, F. A. Bischoff, S. Blaschke, S. Stopkowicz 10.26434/chemrxiv-2025-zw2bz (2025)
46.	Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities Using Gauge-Including Atomic Orbitals S. Burger, S. Stopkowicz, J. Gauss J. Phys. Chem. A 129, 2, 623–632 (2025)
45.	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, S. Stopkowicz Phys. Chem. Chem. Phys. 26, 28828-28848 (2024)
44.	Diagrams in Polaritonic Coupled Cluster Theory L. Monzel, S. Stopkowicz J. Phys. Chem. A 128, 44, 9572–9586 (2024) Special issue “Rodney J. Bartlett Festschrift”
43.	Efficient approximate screening techniques for integrals over London atomic orbitals S. Blaschke, S. Stopkowicz, A. Pausch J. Chem. Phys. 161, 024117 (2024)
42.	The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field M.-P. Kitsaras, L. Grazioli, S. Stopkowicz J. Chem. Phys. 160, 094112 (2024)
41.	Theoretical Prediction of Closed-Shell Paramagnetism for Scandium and Yttrium Hydride L. Grazioli, L.T. Schleicher, S. Stopkowicz, J. Gauss J. Comp. Chem. 45, 15, 1215-1223 (2024)
40.	A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules C. Zhang, F. Lipparini, S. Stopkowicz, J. Gauss, L. Cheng J. Chem. Theory Comput. 20, 2, 787–798 (2024)
39.	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)
38.	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. e202300060 (2023) Special Issue for Helmut Schwarz
37.	A DZ white dwarf with a 30 MG magnetic field M. A. Hollands, S. Stopkowicz, M.-P. Kitsaras, F. Hampe, S. Blaschke and J.J. Hermes Mon. Not. R. Astron. Soc. 520, 3, 3560–3575 (2023)
36.	Trendbericht Theoretische Chemie 2022: Quantenchemie für Atome und Moleküle in starken Magnetfeldern S. Stopkowicz Nachr. Chem. 70, 11, 62-66 (2022)
35.	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 (2022)
34.	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. 120, e2101562 (2022) Special Issue for Péter G. Szalay
33.	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) Part of the Special Collection: 2021 JCP Emerging Investigators Special Collection
32.	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)
31.	Complex ground-state and excitation energies in coupled-cluster theory S. Thomas, F. Hampe, S. Stopkowicz and J. Gauss Mol. Phys. 119, e1968056 (2021)
30.	Spin contamination in MP2 and CC2, a surprising issue M.-P. Kitsaras and S. Stopkowicz J. Chem. Phys. 154, 131101 (2021) Communication, Special Issue "Special Collection in Honor of Women in Chemical Physics and Physical Chemistry"
29.	Foreword: Prof. Gauss Festschrift J.J. Eriksen, S. Stopkowicz, T.-C. Jagau and T. Helgaker Mol. Phys. 118, e1817247 (2020) Special Issue "In Honour of Jürgen Gauss"
28.	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" & "Emerging Investigator Award Winners"
27.	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)
26.	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)
25.	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)
24.	A one-electron variant of direct perturbation theory for the treatment of scalar-relativistic effects S. Stopkowicz and J. Gauss Mol. Phys. 117, 1242 (2019) Special Issue “Dieter Cremer memorial Issue”
23.	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)
22.	Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields S. Stopkowicz Int. J. Quant. Chem. 118, e25391 (2018) Special Issue “8^th Congress of the International Society for Theoretical Chemical Physics”
21.	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 Pressemitteilung der Johannes-Gutenberg Universität
20.	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)
19.	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)
18.	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)
17.	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)
16.	Revised values for the nuclear quadrupole moments of ³³S and ³⁵S S. Stopkowicz and J. Gauss Phys. Rev. A 90, 022507 (2014)
15.	Analytic energy derivatives in relativistic quantum chemistry L. Cheng, S. Stopkowicz and J. Gauss Int. J. Quantum Chem. 114, 1108 (2014) Special Issue "VIIIth Congress of the International Society for Theoretical Chemical Physics"
14.	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)
13.	The bromine nuclear quadrupole moment revisited S. Stopkowicz, L. Cheng, M. E. Harding, C. Puzzarini and J. Gauss Mol. Phys. 111, 1382 (2013) Special Issue “In Honour of Trygve Helgaker”
12.	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)
11.	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)
10.	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)
9.	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)
8.	Spectroscopic investigation of fluoroiodomethane, CH₂FI: Fourier-transform microwave and millimeter-/submillimeter-wave 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. 134, 174312 (2011)
7.	Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory S. Stopkowicz and J. Gauss J. Chem. Phys. 134, 204106 (2011)
6.	Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF₂: 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)
5.	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)
4.	Direct perturbation theory in terms of energy derivatives: Fourth-order relativistic corrections at the Hartree–Fock level S. Stopkowicz and J. Gauss J. Chem. Phys. 134, 064114 (2011)
3.	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)
2.	Relativistic Corrections to Electrical First-Order Properties using Direct Perturbation Theory S. Stopkowicz and J. Gauss J. Chem. Phys. 129, 164119 (2008)
1.	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 Mol. Phys. 106, 1181 (2008) Special Issue “High Resolution Molecular Spectroscopy-Dijon 2007”

Publikationen

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