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09/2019
J. Chem. Theory Comput. 15, 4021-4035(2019) In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 09/2019, Volume 21, Issue 35, pp. 19039 - 19053
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and... 
DIPOLE MOMENT | MOLECULAR-SYSTEMS | GROUND-STATE | CONFIGURATION-INTERACTION | MATRIX INFRARED-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QUANTUM-CHEMICAL CALCULATIONS | ANTISYMMETRIC PRODUCTS | CUO(NG)(N) NG | TRIPLET EXCITATION-ENERGIES | THEORETICAL INVESTIGATIONS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2019, Volume 15, Issue 7, pp. 4021 - 4035
Journal Article
04/2019
Transition Metals in Coordination Chemistry, Challenges and Advances in Computational Chemistry and Physics 2 (2019) This chapter discusses contemporary... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2019, Volume 21, Issue 2, pp. 744 - 759
Understanding the binding mechanism in neptunyl clusters formed due to cation-cation interactions is of crucial importance in nuclear waste reprocessing and... 
AUXILIARY BASIS-SETS | MATRIX RENORMALIZATION-GROUP | COUPLED-CLUSTER METHOD | PENTAVALENT ACTINIDES | POPULATION ANALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QUANTUM-CHEMICAL CALCULATIONS | WATER EXCHANGE | MAGNETIC-PROPERTIES | ELECTRONIC-STRUCTURE CALCULATIONS | 2ND-ORDER PERTURBATION-THEORY
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2018, Volume 20, Issue 36, pp. 23424 - 23432
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 36, pp. 23424 - 23432
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we... 
THORIUM MONOXIDE | DIPOLE MOMENT | MULTIREFERENCE NATURE | EXCITATION-ENERGIES | MATRIX INFRARED-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ACTINIDE OXIDES | SYSTEMS | BASIS-SETS | MODEL
Journal Article
04/2018
Phys. Chem. Chem. Phys. 21, 744-759 (2019) Understanding the binding mechanism in neptunyl clusters formed due to cation--cation interactions is of crucial... 
Physics - Chemical Physics
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 36, pp. 23424 - 23432
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we... 
First ionization potential | Coupling (molecular) | Electron states | Correlation analysis | Electron affinity | Clusters | Relativism | Thorium oxides | Electrons | Relativistic effects
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2017, Volume 117, Issue 24
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2017, Volume 117, Issue 24, pp. e25455 - n/a
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, p. 5966
Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in... 
Perturbation theory | Spectroscopy | Correlation | Thermochemistry | Benchmarks | Molecular chains | Operators (mathematics) | Perturbation methods | Clusters | Dimers | Wave functions | Electrons | Linearization
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, pp. 5966 - 5983
Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in... 
CONFIGURATION-INTERACTION CALCULATIONS | MOLECULAR-SYSTEMS | STATES | SELF-CONSISTENT-FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | ANTISYMMETRIZED PRODUCT | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | BASIS-SET CONVERGENCE
Journal Article
Physical chemistry chemical physics : PCCP, 02/2017, Volume 19, Issue 6, p. 4317
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate... 
Journal Article
ISSN 1463-9076, 2/2017, Volume 19, Issue 6, pp. 4317 - 4329
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 02/2017, Volume 19, Issue 6, pp. 4317 - 4329
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate... 
Plutonium dioxide | Electronic structure | Correlation analysis | Chemical bonds | Scalars | Mathematical models | Plutonium oxides | Optimization
Journal Article
01/2017
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in... 
Journal Article
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