Works matching DE "COUPLED-cluster theory"
Results: 76
Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-2584-1
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Exploring the structural and electronic properties of double-Fe atom-doped Si<sub>20</sub> cluster by quantum chemical calculations.
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- 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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A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2422-5
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Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1522-5
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A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1511-8
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Anchoring the potential energy surface for the Br + HO → HBr + OH reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1513-6
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Singlet-triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1514-5
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Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1515-4
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Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1446-0
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On the mutual exclusion of variationality and size consistency.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1440-y
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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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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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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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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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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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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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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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<sup>12</sup>C isotope in relativistic cluster model.
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- Modern Physics Letters A, 2019, v. 34, n. 20, p. N.PAG, doi. 10.1142/S021773231950158X
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How Lewis Acids Catalyze Ene Reactions.
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- European Journal of Organic Chemistry, 2021, v. 2021, n. 37, p. 5275, doi. 10.1002/ejoc.202101107
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Adaptive outer synchronization of delay-coupled nonidentical complex networks in the presence of intrinsic time delay and circumstance noise.
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- Nonlinear Dynamics, 2015, v. 80, n. 1/2, p. 117, doi. 10.1007/s11071-014-1855-6
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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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Effect of Water and Formic Acid on · OH + CH 4 Reaction: An Ab Initio /DFT Study.
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- Catalysts (2073-4344), 2022, v. 12, n. 2, p. 133, doi. 10.3390/catal12020133
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Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2.
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- European Physical Journal D (EPJ D), 2019, v. 73, n. 11, p. 1, doi. 10.1140/epjd/e2019-100314-2
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Comparative study of electronic-structure methods for platinum-containing molecules: bond lengths and bond dissociation energies.
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- 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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Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy.
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- Materials (1996-1944), 2020, v. 13, n. 1, p. 55, doi. 10.3390/ma13010055
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Kaon regeneration in perturbation theory.
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- International Journal of Modern Physics E: Nuclear Physics, 2017, v. 26, n. 3, p. -1, doi. 10.1142/S0218301317500070
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Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework.
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- Journal of Chemical Sciences, 2016, v. 128, n. 10, p. 1671, doi. 10.1007/s12039-016-1174-1
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A simple water cycle algorithm with percolation operator for clustering analysis.
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- 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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CLUSTERING AND TECHNIQUES USED IN COLLABORATIVE FILTERING -- AN OVERVIEW.
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- 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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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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How Lewis Acids Catalyze Diels–Alder Reactions.
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- Angewandte Chemie, 2020, v. 132, n. 15, p. 6260, doi. 10.1002/ange.201914582
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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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Efficient Preparation and Nondestructive Analysis of Photon and Spin Entangled States with Double-Sided Cavity and Nitrogen-Vacancy Center Coupled System.
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- International Journal of Theoretical Physics, 2017, v. 56, n. 2, p. 456, doi. 10.1007/s10773-016-3188-3
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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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Structures and stabilities of ScB ( n = 1-12) clusters: an ab initio investigation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3255, doi. 10.1007/s00894-013-1860-6
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Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2821, doi. 10.1007/s00894-012-1663-1
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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.
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- Applied Organometallic Chemistry, 2020, v. 34, n. 3, p. N.PAG, doi. 10.1002/aoc.5416
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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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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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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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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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The spin-1/2 square-lattice J-J model: the spin-gap issue.
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- European Physical Journal B: Condensed Matter, 2015, v. 88, n. 1, p. 1, doi. 10.1140/epjb/e2014-50589-x
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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.
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- Advances in Physical Chemistry, 2012, p. 1, doi. 10.1155/2012/572148
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Binary B<sub>4</sub>S<sub>4</sub> Rhombic Clusters as Promising Inorganic Ligands for Triple-Decker Sandwich Complexes.
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- European Journal of Inorganic Chemistry, 2016, v. 2016, n. 7, p. 1103, doi. 10.1002/ejic.201501439
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A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W.
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- European Journal of Inorganic Chemistry, 2015, v. 2015, n. 21, p. 3580, doi. 10.1002/ejic.201500209
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Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement.
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- Chemistry - A European Journal, 2021, v. 27, n. 16, p. 5180, doi. 10.1002/chem.202004496
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Detection of Chemical Weapon Nerve Agents in Bone by Liquid Chromatography–Mass Spectrometry.
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- Journal of Analytical Toxicology, 2020, v. 44, n. 4, p. 391, doi. 10.1093/jat/bkz118
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Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-26618-9
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- Article
Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation.
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- Angewandte Chemie, 2014, v. 126, n. 33, p. 8816, doi. 10.1002/ange.201402115
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- Article
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