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Stella Stopkowicz
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Anno
Coupled-cluster techniques for computational chemistry: The CFOUR program package
DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 2020
4572020
the integral packages MOLECULE (Almlöf, J.; Taylor, PR), PROPS (Taylor, PR), ABACUS (Helgaker, T.; Jensen, HJ Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, AV; van …
RJ Bartlett, U Benedikt, C Berger, DE Bernholdt, YJ Bomble, ...
For the current version, see http://www. cfour. de, 2015
141*2015
Current density functional theory using meta-generalized gradient exchange-correlation functionals
JW Furness, J Verbeke, EI Tellgren, S Stopkowicz, U Ekström, ...
Journal of chemical theory and computation 11 (9), 4169-4181, 2015
882015
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
E Epifanovsky, K Klein, S Stopkowicz, J Gauss, AI Krylov
The Journal of chemical physics 143 (6), 2015
882015
Coupled-cluster theory for atoms and molecules in strong magnetic fields
S Stopkowicz, J Gauss, KK Lange, EI Tellgren, T Helgaker
The Journal of Chemical Physics 143 (7), 2015
872015
Relativistic corrections to electrical first-order properties using direct perturbation theory
S Stopkowicz, J Gauss
The Journal of chemical physics 129 (16), 2008
542008
Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
F Hampe, S Stopkowicz
The Journal of Chemical Physics 146 (15), 2017
512017
The importance of current contributions to shielding constants in density-functional theory
S Reimann, U Ekström, S Stopkowicz, AM Teale, A Borgoo, T Helgaker
Physical Chemistry Chemical Physics 17 (28), 18834-18842, 2015
472015
Analytic energy derivatives in relativistic quantum chemistry
L Cheng, S Stopkowicz, J Gauss
International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014
432014
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package with the integral packages MOLECULE (J. Almlöf and PR Taylor), PROPS (PR Taylor)
JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ...
ABACUS (T. Helgaker, HJ Jensen, P. Jørgensen, and J. Olsen), and ECP …, 2014
39*2014
The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations
G Cazzoli, C Puzzarini, S Stopkowicz, J Gauss
Molecular Physics 106 (9-10), 1181-1192, 2008
352008
Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory
S Stopkowicz, J Gauss
The Journal of chemical physics 134 (20), 2011
322011
Transition-dipole moments for electronic excitations in strong magnetic fields using equation-of-motion and linear response coupled-cluster theory
F Hampe, S Stopkowicz
Journal of Chemical Theory and Computation 15 (7), 4036-4043, 2019
292019
Kohn–Sham energy decomposition for molecules in a magnetic field
S Reimann, A Borgoo, J Austad, EI Tellgren, AM Teale, T Helgaker, ...
Molecular Physics 117 (1), 97-109, 2019
292019
Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations
C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, ...
The Journal of Chemical Physics 137 (2), 2012
282012
Direct perturbation theory in terms of energy derivatives: Fourth-order relativistic corrections at the Hartree–Fock level
S Stopkowicz, J Gauss
The Journal of chemical physics 134 (6), 2011
272011
Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v4 = 1 States
G Cazzoli, L Cludi, C Puzzarini, P Stoppa, AP Charmet, N Tasinato, ...
The Journal of Physical Chemistry A 115 (4), 453-459, 2011
272011
Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations
C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, ...
The Journal of chemical physics 134 (17), 2011
262011
GW quasiparticle energies of atoms in strong magnetic fields
C Holzer, AM Teale, F Hampe, S Stopkowicz, T Helgaker, W Klopper
The Journal of Chemical Physics 150 (21), 2019
252019
Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
F Hampe, N Gross, S Stopkowicz
Physical Chemistry Chemical Physics 22 (41), 23522-23529, 2020
242020
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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