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International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2015, Volume 115, Issue 19, pp. 1289 - 1295
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from... 
quantum information theory | orbital interaction | orbital entanglement | electron correlation | chemical bonding | QUANTUM SCIENCE & TECHNOLOGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ATOMS | DENSITY-MATRICES | ENTROPY | Physics - Chemical Physics
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2015, Volume 17, Issue 22, pp. 14427 - 14436
We present the first application of the variationally orbital optimized antisymmetric product of 1-reference orbital geminals (vOO-AP1roG) method to... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2015, Volume 17, Issue 22, pp. 14427 - 14436
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2012, Volume 3, Issue 21, pp. 3129 - 3135
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2017, Volume 117, Issue 24, pp. e25455 - n/a
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, 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
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 2959 - 2973
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2014, Volume 16, Issue 2, pp. 719 - 727
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2014, Volume 16, Issue 2, pp. 719 - 727
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum... 
URANIUM | ACTINIDE COMPOUNDS | MATRIX RENORMALIZATION-GROUP | XE ATOMS | MOLECULE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 4 COMPLEXES | CUO(NG)(N) NG | ELECTRONIC-STRUCTURE | COPPER OXIDE
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
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2017, Volume 117, Issue 24
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 27, pp. 18305 - 18311
We present a state-of-the-art computational study of the uranyl(VI) and uranyl(V) cation-cation interactions (dications) in aqueous solution. Reliable... 
DISPROPORTIONATION | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EQUATORIAL COORDINATION | QUANTUM-CHEMICAL CALCULATIONS | INFRARED-SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | UO22 | ELECTRONIC-STRUCTURE | ACTINYL IONS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2016, Volume 18, Issue 27, pp. 18305 - 18311
We present a state-of-the-art computational study of the uranyl(vi) and uranyl(v) cation-cation interactions (dications) in aqueous solution. Reliable... 
Electronic structure | State of the art | Molecular structure | Aqueous solutions | Physical chemistry | Clusters | Cations | Spectra
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
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, ISSN 1463-9076, 05/2014, Volume 16, Issue 19, pp. 8872 - 8880
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and... 
SCF METHOD | DENSITY | STATES | CORRELATED MOLECULAR CALCULATIONS | ORDERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | LOCAL SPIN | VALENCE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2014, Volume 16, Issue 19, pp. 8872 - 8880
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and... 
Orbitals | Quantum chemistry | Chemical bonds | Electronics | Entanglement | Diatomic molecules | Bonding | Chemical compounds
Journal Article