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International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2015, Volume 115, Issue 19, pp. 1342 - 1391
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2012, Volume 3, Issue 21, pp. 3129 - 3135
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2019, Volume 150, Issue 20, p. 204117
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical... 
ORDER | CARBON | 3-CENTER | ENTANGLEMENT | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IDENTIFICATION | CLUSTER | VALENCE | DIBORANE | Organic chemistry | Diborane | Beryllium | Chemical bonds | Hydrogen atoms | Chemical synthesis | Electrons | Quantum phenomena | Information theory | Covalent bonds
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2439 - 2445
We have performed a full configuration interaction (FCI) quality benchmark calculation for the tetramethyleneethane molecule in the cc-pVTZ basis set employing... 
LOW-LYING TRIPLET | MATRIX RENORMALIZATION-GROUP | GROUND-STATE | DIRADICALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | SINGLET-STATES | TME | Potential energy | Perturbation theory | Accuracy | Energy gap | Computer simulation | Configuration management | Benchmarks | Configuration interaction | Forecasting | Atomic energy levels
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 2959 - 2973
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2010, Volume 82, Issue 20
We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space... 
PHYSICS, CONDENSED MATTER | BETHE LATTICE | LIMIT | DENSITY-MATRIX RENORMALIZATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2018, Volume 14, Issue 4, pp. 2026 - 2033
We present a new variational tree tensor network state (TTNS) ansatz, the three-legged tree tensor network state (T3NS). Physical tensors are interspersed with... 
INITIO QUANTUM-CHEMISTRY | GROUP ALGORITHM | WAVE-FUNCTIONS | MODELS | ENTANGLEMENT | CURVE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | FULL CONFIGURATION-INTERACTION | DENSITY-MATRIX RENORMALIZATION
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 10/2016, Volume 7, Issue 20, pp. 4072 - 4078
In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for... 
ENERGY | QUANTUM | ENTANGLEMENT | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CR-2 | EPOXIDATION | RENORMALIZATION-GROUP ALGORITHM | PERTURBATION-THEORY | MULTIREFERENCE CONFIGURATION-INTERACTION | CHEMISTRY | SPECTRUM
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2012, Volume 8, Issue 6, pp. 1970 - 1982
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct... 
HYDROGEN | MATRIX RENORMALIZATION-GROUP | FUNCTIONAL THEORY | QUANTUM-CHEMISTRY | STATES | TRANSITION-METAL-COMPLEXES | HYBRID FUNCTIONALS | INFORMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CROSSOVER COMPLEX | ELECTRONIC-STRUCTURE
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 8, p. 084112
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2015, Volume 91, Issue 20
We add a Heisenberg interaction term alpha lambda in the one-dimensional SU(2) circle times XY spin-orbital model introduced by Kumar. At lambda = 0 the spin... 
ORDER | PHYSICS, CONDENSED MATTER | FLUCTUATIONS | SYSTEMS | ELEMENTARY EXCITATIONS | METAL OXIDES | DENSITY-MATRIX RENORMALIZATION
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 2237 - 10
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of... 
DENSITY-MATRIX | 3 VIEWS | QUANTUM | INFORMATION | MULTIDISCIPLINARY SCIENCES | 2 ATOMS | RENORMALIZATION-GROUP METHOD | ORBITAL ENTANGLEMENT | ONE MOLECULE | VALENCE | ENTROPY | Chemical bonds
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2017, Volume 8, Issue 1, pp. 291 - 291
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2015, Volume 621, pp. 160 - 164
We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory.... 
SCF METHOD | ANO BASIS-SETS | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTIONS | ETHYLENE | ENTANGLEMENT | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ATOMS | CASSCF
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 04/2019, Volume 15, Issue 4, pp. 2206 - 2220
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