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Stepwise Control of Regio- and Enantioselectivity in RhIII-Catalyzed Carboamination of (Homo)allylic Sulfides: A DFT Decoding of the Chiral CpX Ligand’s Role
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Effect of the damping function in dispersion corrected density functional theory
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Multiwfn: A multifunctional wavefunction analyzer
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Energy-adjustedab initio pseudopotentials for the second and third row transition elements
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Analysis of US FDA-Approved Drugs Containing Sulfur Atoms
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1,2,3-Thiadiazole as a Modifiable and Scalable Directing Group for ortho-C–H Functionalization
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The path of chemical reactions - the IRC approach
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Rhodium-Catalyzed Cascade Oxidative Annulation Leading to Substituted Naphtho[1,8-bc]pyrans by Sequential Cleavage of C(sp2)–H/C(sp3)–H and C(sp2)–H/O–H Bonds
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Modular Synthesis of Unnatural Peptides via Rh(III)-Catalyzed Diastereoselective Three-Component Carboamidation Reaction
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Dual Nickel/Photoredox-Catalyzed Asymmetric Carbosulfonylation of Alkenes
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Rh(III)-Catalyzed Diastereo- and Enantioselective Regiodivergent (Hetero)Arylamidation of (Homo)Allylic Sulfides
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Rh-Catalyzed Anti-Markovnikov Hydrocyanation of Terminal Alkynes
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Data-Mining for Sulfur and Fluorine: An Evaluation of Pharmaceuticals To Reveal Opportunities for Drug Design and Discovery
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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
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C–C, C–O and C–N bond formation via rhodium(iii)-catalyzed oxidative C–H activation
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Thioamide synthesis via copper-catalyzed C–H activation of 1,2,3-thiadiazoles enabled by slow release and capture of thioketenes
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Alkyne/thio umpolung tactic replacement: synthesis of alkynyl sulfides via capturing the in situ formed alkynylthiolate anion
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements
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A new mixing of Hartree–Fock and local density-functional theories
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Sulfur Containing Scaffolds in Drugs: Synthesis and Application in Medicinal Chemistry
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