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
1
2
Contrasting the Mechanism of H<sub>2</sub> Activation by Monomeric and Potassium‐Stabilized Dimeric Al<sup>I</sup> Complexes: Do Potassium Atoms Exert any Cooperative Effect?
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 69, p. 17369, doi. 10.1002/chem.202103082
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- Publication type:
- Article
3
Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement.
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 16, p. 5180, doi. 10.1002/chem.202004496
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- Publication type:
- Article
4
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
5
Error estimates for the Coupled Cluster method.
- Published in:
- ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2013, v. 47, n. 6, p. 1553, doi. 10.1051/m2an/2013075
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- Publication type:
- Article
6
Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2.
- Published in:
- European Physical Journal D (EPJ D), 2019, v. 73, n. 11, p. 1, doi. 10.1140/epjd/e2019-100314-2
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- Publication type:
- Article
7
Comparative study of electronic-structure methods for platinum-containing molecules: bond lengths and bond dissociation energies.
- Published in:
- European Physical Journal D (EPJ D), 2019, v. 73, n. 7, p. N.PAG, doi. 10.1140/epjd/e2019-90691-1
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- Publication type:
- Article
8
Application of relativistic coupled-cluster theory to electron impact excitation of Mg in the plasma environment.
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- European Physical Journal D (EPJ D), 2018, v. 72, n. 1, p. 1, doi. 10.1140/epjd/e2017-80501-3
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- Publication type:
- Article
9
Ab Initio Potential Energy Surfaces for Both the Ground ( X<sup>1</sup>A' ) and Excited ( Ã<sup>1</sup> A") Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr.
- Published in:
- Advances in Physical Chemistry, 2012, p. 1, doi. 10.1155/2012/572148
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- Publication type:
- Article
10
Isolated and solvated chiroptical behavior in conformationally flexible butanamines.
- Published in:
- Chirality, 2023, v. 35, n. 9, p. 586, doi. 10.1002/chir.23570
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- Publication type:
- Article
11
Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets.
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- Chirality, 2013, v. 25, n. 10, p. 606, doi. 10.1002/chir.22184
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- Publication type:
- Article
12
Electronic Transition Dipole Moments in Relativistic Coupled-Cluster Theory: the Finite-Field Method.
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- Optics & Spectroscopy, 2018, v. 124, n. 4, p. 451, doi. 10.1134/S0030400X18040215
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- Publication type:
- Article
13
Effect of Water and Formic Acid on · OH + CH 4 Reaction: An Ab Initio /DFT Study.
- Published in:
- Catalysts (2073-4344), 2022, v. 12, n. 2, p. 133, doi. 10.3390/catal12020133
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- Publication type:
- Article
14
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism.
- Published in:
- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-26618-9
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- Publication type:
- Article
15
CLUSTERING AND TECHNIQUES USED IN COLLABORATIVE FILTERING -- AN OVERVIEW.
- Published in:
- International Journal of Advanced Research in Computer Science, 2020, v. 11, n. 3, p. 63, doi. 10.26483/ijarcs.v11i3.6616
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- Publication type:
- Article
16
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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- Publication type:
- Article
17
Relaxation of ArH<sup>+</sup> by collision with He: Isotopic effects.
- Published in:
- Astronomy & Astrophysics / Astronomie et Astrophysique, 2019, v. 631, p. 1, doi. 10.1051/0004-6361/201935712
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- Publication type:
- Article
18
Spectral properties of a few F-like ions.
- Published in:
- Astronomy & Astrophysics / Astronomie et Astrophysique, 2014, v. 563, p. 1, doi. 10.1051/0004-6361/201322931
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- Publication type:
- Article
19
<sup>12</sup>C isotope in relativistic cluster model.
- Published in:
- Modern Physics Letters A, 2019, v. 34, n. 20, p. N.PAG, doi. 10.1142/S021773231950158X
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- Publication type:
- Article
20
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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- Publication type:
- Article
21
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05216-6
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- Publication type:
- Article
22
Structures and stabilities of ScB ( n = 1-12) clusters: an ab initio investigation.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3255, doi. 10.1007/s00894-013-1860-6
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- Publication type:
- Article
23
Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2821, doi. 10.1007/s00894-012-1663-1
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- Publication type:
- Article
24
Scalar Theories and Symmetry Breaking in the Light-Front Coupled-Cluster Method.
- Published in:
- Few-Body Systems, 2014, v. 55, n. 5-7, p. 479, doi. 10.1007/s00601-014-0884-5
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- Publication type:
- Article
25
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
26
Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4‐methoxy‐pyridine‐2‐carboxylic acid, molecular docking studies and investigation of their anti‐tumor effects in vitro.
- Published in:
- Applied Organometallic Chemistry, 2020, v. 34, n. 3, p. N.PAG, doi. 10.1002/aoc.5416
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- Publication type:
- Article
27
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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- Publication type:
- Article
28
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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- Publication type:
- Article
29
High-resolution Simulation of Denitrification.
- Published in:
- Geophysical Research Abstracts, 2019, v. 21, p. 1
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- Publication type:
- Article
30
Coupled-Cluster theory revisited: Part II: Analysis of the single-reference Coupled-Cluster equations.
- Published in:
- ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2023, v. 57, n. 2, p. 545, doi. 10.1051/m2an/2022099
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- Publication type:
- Article
31
Coupled-Cluster theory revisited: Part I: Discretization.
- Published in:
- ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2023, v. 57, n. 2, p. 645, doi. 10.1051/m2an/2022094
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- Publication type:
- Article
32
Shell model results for nuclear β<sup>−</sup>-decay properties of sd-shell nuclei.
- Published in:
- 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
33
The Au 12 Gold Cluster: Preference for a Non-Planar Structure.
- Published in:
- Symmetry (20738994), 2022, v. 14, n. 8, p. 1665, doi. 10.3390/sym14081665
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- Publication type:
- Article
34
Symmetry in Quantum and Computational Chemistry.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
35
Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties.
- Published in:
- Symmetry (20738994), 2020, v. 12, n. 5, p. 811, doi. 10.3390/sym12050811
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- Publication type:
- Article
36
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
- By:
- Publication type:
- Article
37
Quantifying the Intrinsic Strength of C–H⋯O Intermolecular Interactions.
- Published in:
- Molecules, 2023, v. 28, n. 11, p. 4478, doi. 10.3390/molecules28114478
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- Publication type:
- Article
38
Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol.
- Published in:
- Molecules, 2021, v. 26, n. 4, p. 1106, doi. 10.3390/molecules26041106
- By:
- Publication type:
- Article
39
Theoretical investigation of the spectroscopic constants of aluminum carbide in the ground state.
- Published in:
- Journal of Structural Chemistry, 2016, v. 57, n. 5, p. 1015, doi. 10.1134/S002247661605022X
- By:
- Publication type:
- Article
40
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
- By:
- Publication type:
- Article
41
The spin-1/2 square-lattice J-J model: the spin-gap issue.
- Published in:
- European Physical Journal B: Condensed Matter, 2015, v. 88, n. 1, p. 1, doi. 10.1140/epjb/e2014-50589-x
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- Publication type:
- Article
42
Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy.
- Published in:
- Materials (1996-1944), 2020, v. 13, n. 1, p. 55, doi. 10.3390/ma13010055
- By:
- Publication type:
- Article
43
COLLECTIVE BEHAVIOR OF COUPLED QUANTUM MECHANICAL OSCILLATORS.
- Published in:
- Studia Universitatis Babes-Bolyai, Physica, 2015, v. 60, n. 1, p. 91
- By:
- Publication type:
- Article
44
How Lewis Acids Catalyze Diels–Alder Reactions.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 15, p. 6260, doi. 10.1002/ange.201914582
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- Publication type:
- Article
45
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.
- Published in:
- Applied Physics B: Lasers & Optics, 2017, v. 123, n. 4, p. 1, doi. 10.1007/s00340-017-6673-3
- By:
- Publication type:
- Article
46
Supercloseness Result of Higher Order FEM/LDG Coupled Method for Solving Singularly Perturbed Problem on S-Type Mesh.
- Published in:
- Abstract & Applied Analysis, 2014, p. 1, doi. 10.1155/2014/260840
- By:
- Publication type:
- Article
47
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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- Publication type:
- Article
48
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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- Publication type:
- Article
49
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
50
Dopamine Photochemical Behaviour under UV Irradiation.
- Published in:
- International Journal of Molecular Sciences, 2022, v. 23, n. 10, p. 5483, doi. 10.3390/ijms23105483
- By:
- Publication type:
- Article