Works matching DE "COUPLED-cluster theory"
Results: 76
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
- By:
- Publication type:
- Article
How Lewis Acids Catalyze Diels–Alder Reactions.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 15, p. 6260, doi. 10.1002/ange.201914582
- By:
- Publication type:
- Article
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
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
Symmetry in Quantum and Computational Chemistry.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
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
- By:
- Publication type:
- Article
Kaon regeneration in perturbation theory.
- Published in:
- International Journal of Modern Physics E: Nuclear Physics, 2017, v. 26, n. 3, p. -1, doi. 10.1142/S0218301317500070
- By:
- Publication type:
- Article
Isolated and solvated chiroptical behavior in conformationally flexible butanamines.
- Published in:
- Chirality, 2023, v. 35, n. 9, p. 586, doi. 10.1002/chir.23570
- By:
- Publication type:
- Article
Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets.
- Published in:
- Chirality, 2013, v. 25, n. 10, p. 606, doi. 10.1002/chir.22184
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
High-resolution Simulation of Denitrification.
- Published in:
- Geophysical Research Abstracts, 2019, v. 21, p. 1
- By:
- Publication type:
- Article
A robust clustering algorithm for analysis of composition-dependent organic aerosol thermal desorption measurements.
- Published in:
- Atmospheric Chemistry & Physics, 2020, v. 20, n. 4, p. 2489, doi. 10.5194/acp-20-2489-2020
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
The versatility of the Cholesky decomposition in electronic structure theory.
- Published in:
- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1692
- By:
- Publication type:
- Article
Time‐dependent coupled‐cluster theory.
- Published in:
- WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1666
- By:
- Publication type:
- Article
Free and open source software for computational chemistry education.
- Published in:
- WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1610
- By:
- Publication type:
- Article
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions.
- Published in:
- WIREs: Computational Molecular Science, 2020, v. 10, n. 3, p. 1, doi. 10.1002/wcms.1442
- By:
- Publication type:
- Article
Reduced‐scaling coupled cluster response theory: Challenges and opportunities.
- Published in:
- WIREs: Computational Molecular Science, 2019, v. 9, n. 4, p. N.PAG, doi. 10.1002/wcms.1406
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
Quantifying the Intrinsic Strength of C–H⋯O Intermolecular Interactions.
- Published in:
- Molecules, 2023, v. 28, n. 11, p. 4478, doi. 10.3390/molecules28114478
- By:
- Publication type:
- Article