Origin of Stereoselectivity in S<sub>E</sub>2′ Reactions of Six‐membered Ring Oxocarbenium Ions.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 14, p. 1, doi. 10.1002/chem.202203490
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- Publication type:
- Article
Works matching DE "COUPLED-cluster theory"
Results: 78
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Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-2584-1
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- Publication type:
- Article
3
Coupled-Cluster theory revisited: Part II: Analysis of the single-reference Coupled-Cluster equations.
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- ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2023, v. 57, n. 2, p. 545, doi. 10.1051/m2an/2022099
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- Article
4
Coupled-Cluster theory revisited: Part I: Discretization.
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- ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2023, v. 57, n. 2, p. 645, doi. 10.1051/m2an/2022094
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- Article
5
Error estimates for the Coupled Cluster method.
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- ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2013, v. 47, n. 6, p. 1553, doi. 10.1051/m2an/2013075
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- Article
6
Shell model results for nuclear β<sup>−</sup>-decay properties of sd-shell nuclei.
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- Progress of Theoretical & Experimental Physics: PTEP, 2020, v. 2020, n. 3, p. N.PAG, doi. 10.1093/ptep/ptaa012
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- Publication type:
- Article
7
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05216-6
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- Article
8
Scalar Theories and Symmetry Breaking in the Light-Front Coupled-Cluster Method.
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- Few-Body Systems, 2014, v. 55, n. 5-7, p. 479, doi. 10.1007/s00601-014-0884-5
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- Article
9
Quantifying the Intrinsic Strength of C–H⋯O Intermolecular Interactions.
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- Molecules, 2023, v. 28, n. 11, p. 4478, doi. 10.3390/molecules28114478
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- Article
10
Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol.
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- Molecules, 2021, v. 26, n. 4, p. 1106, doi. 10.3390/molecules26041106
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- Publication type:
- Article
11
A robust clustering algorithm for analysis of composition-dependent organic aerosol thermal desorption measurements.
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- Atmospheric Chemistry & Physics, 2020, v. 20, n. 4, p. 2489, doi. 10.5194/acp-20-2489-2020
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- Article
12
Supercloseness Result of Higher Order FEM/LDG Coupled Method for Solving Singularly Perturbed Problem on S-Type Mesh.
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- Abstract & Applied Analysis, 2014, p. 1, doi. 10.1155/2014/260840
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- Article
13
Theoretical investigation of the spectroscopic constants of aluminum carbide in the ground state.
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- Journal of Structural Chemistry, 2016, v. 57, n. 5, p. 1015, doi. 10.1134/S002247661605022X
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- Article
14
Parity-nonconserving interaction-induced light shifts in the $$\bf{7S}_{1/2}$$ - $$\bf{6D}_{3/2}$$ transition of the ultracold $${^{210}\bf{Fr}}$$ atoms to probe new physics beyond the standard model.
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- Applied Physics B: Lasers & Optics, 2017, v. 123, n. 4, p. 1, doi. 10.1007/s00340-017-6673-3
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- Publication type:
- Article
15
Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation.
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- Angewandte Chemie International Edition, 2014, v. 53, n. 33, p. 8672, doi. 10.1002/anie.201402115
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- Article
16
Relaxation of ArH<sup>+</sup> by collision with He: Isotopic effects.
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- Astronomy & Astrophysics / Astronomie et Astrophysique, 2019, v. 631, p. 1, doi. 10.1051/0004-6361/201935712
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- Article
17
Spectral properties of a few F-like ions.
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- Astronomy & Astrophysics / Astronomie et Astrophysique, 2014, v. 563, p. 1, doi. 10.1051/0004-6361/201322931
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- Publication type:
- Article
18
Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory 'Cyanine Problem'.
- Published in:
- ChemistryOpen, 2017, v. 6, n. 3, p. 385, doi. 10.1002/open.201700046
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- Publication type:
- Article
19
Multireference Coupled‐Cluster Theory: The Internally Contracted Route.
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- WIREs: Computational Molecular Science, 2025, v. 15, n. 2, p. 1, doi. 10.1002/wcms.70023
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- Publication type:
- Article
20
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions.
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- WIREs: Computational Molecular Science, 2025, v. 15, n. 1, p. 1, doi. 10.1002/wcms.70001
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- Article
21
The versatility of the Cholesky decomposition in electronic structure theory.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1692
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- Article
22
Time‐dependent coupled‐cluster theory.
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- WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1666
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- Article
23
Free and open source software for computational chemistry education.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1610
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- Article
24
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions.
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- WIREs: Computational Molecular Science, 2020, v. 10, n. 3, p. 1, doi. 10.1002/wcms.1442
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- Article
25
Reduced‐scaling coupled cluster response theory: Challenges and opportunities.
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- WIREs: Computational Molecular Science, 2019, v. 9, n. 4, p. N.PAG, doi. 10.1002/wcms.1406
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- Publication type:
- Article
26
COLLECTIVE BEHAVIOR OF COUPLED QUANTUM MECHANICAL OSCILLATORS.
- Published in:
- Studia Universitatis Babes-Bolyai, Physica, 2015, v. 60, n. 1, p. 91
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- Article
27
Efficient Preparation and Nondestructive Analysis of Photon and Spin Entangled States with Double-Sided Cavity and Nitrogen-Vacancy Center Coupled System.
- Published in:
- International Journal of Theoretical Physics, 2017, v. 56, n. 2, p. 456, doi. 10.1007/s10773-016-3188-3
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- Article
28
How Lewis Acids Catalyze Ene Reactions.
- Published in:
- European Journal of Organic Chemistry, 2021, v. 2021, n. 37, p. 5275, doi. 10.1002/ejoc.202101107
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- Article
29
Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework.
- Published in:
- Journal of Chemical Sciences, 2016, v. 128, n. 10, p. 1671, doi. 10.1007/s12039-016-1174-1
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- Publication type:
- Article
30
Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 33, p. 8816, doi. 10.1002/ange.201402115
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- Publication type:
- Article
31
A simple water cycle algorithm with percolation operator for clustering analysis.
- Published in:
- Soft Computing - A Fusion of Foundations, Methodologies & Applications, 2019, v. 23, n. 12, p. 4081, doi. 10.1007/s00500-018-3057-5
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- Article
32
Challenging High-Level ab initio Rovibrational Spectroscopy: The Nitrous Oxide Molecule.
- Published in:
- Zeitschrift für Physikalische Chemie, 2015, v. 229, n. 10/12, p. 1663, doi. 10.1515/zpch-2015-0622
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- Publication type:
- Article
33
First principles electromagnetic responses in medium-mass nuclei: Recent progress from coupled-cluster theory.
- Published in:
- European Physical Journal A -- Hadrons & Nuclei, 2019, v. 55, n. 12, p. 1, doi. 10.1140/epja/i2019-12825-0
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- Article
34
Binary B<sub>4</sub>S<sub>4</sub> Rhombic Clusters as Promising Inorganic Ligands for Triple-Decker Sandwich Complexes.
- Published in:
- European Journal of Inorganic Chemistry, 2016, v. 2016, n. 7, p. 1103, doi. 10.1002/ejic.201501439
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- Article
35
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W.
- Published in:
- European Journal of Inorganic Chemistry, 2015, v. 2015, n. 21, p. 3580, doi. 10.1002/ejic.201500209
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- Article
36
Exploring the structural and electronic properties of double-Fe atom-doped Si<sub>20</sub> cluster by quantum chemical calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2438-x
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- Publication type:
- Article
37
A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2422-5
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- Publication type:
- Article
38
Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1522-5
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- Publication type:
- Article
39
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1511-8
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- Publication type:
- Article
40
Anchoring the potential energy surface for the Br + HO → HBr + OH reaction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1513-6
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- Publication type:
- Article
41
Singlet-triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1514-5
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- Publication type:
- Article
42
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1515-4
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- Publication type:
- Article
43
Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1446-0
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- Publication type:
- Article
44
On the mutual exclusion of variationality and size consistency.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1440-y
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- Publication type:
- Article
45
Detection of Chemical Weapon Nerve Agents in Bone by Liquid Chromatography–Mass Spectrometry.
- Published in:
- Journal of Analytical Toxicology, 2020, v. 44, n. 4, p. 391, doi. 10.1093/jat/bkz118
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- Article
46
On the Potential Energy Surface of the Pyrene Dimer.
- Published in:
- International Journal of Molecular Sciences, 2024, v. 25, n. 19, p. 10762, doi. 10.3390/ijms251910762
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- Article
47
Revisiting the Most Stable Structures of the Benzene Dimer.
- Published in:
- International Journal of Molecular Sciences, 2024, v. 25, n. 15, p. 8272, doi. 10.3390/ijms25158272
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- Publication type:
- Article
48
Dopamine Photochemical Behaviour under UV Irradiation.
- Published in:
- International Journal of Molecular Sciences, 2022, v. 23, n. 10, p. 5483, doi. 10.3390/ijms23105483
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- Publication type:
- Article
49
Three-Body Excitations in Fock-Space Coupled-Cluster: Fourth Order Perturbation Correction to Electron Affinity and Its Relation to Bondonic Formalism.
- Published in:
- International Journal of Molecular Sciences, 2021, v. 22, n. 16, p. 8953, doi. 10.3390/ijms22168953
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- Article
50
Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism.
- Published in:
- International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6199, doi. 10.3390/ijms21176199
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- Publication type:
- Article