| scholarly article | Q13442814 |
| P356 | DOI | 10.1002/CHEM.201604402 |
| P698 | PubMed publication ID | 27862437 |
| P50 | author | Alex M Szpilman | Q37830194 |
| Mark A Iron | Q43254432 | ||
| P2860 | cites work | Note on an Approximation Treatment for Many-Electron Systems | Q21709415 |
| Generalized Gradient Approximation Made Simple | Q25938998 | ||
| Natural hybrid orbitals | Q29039617 | ||
| Meerwein-Ponndorf-Verley Reductions and Oppenauer Oxidations: An Integrated Approach | Q29040710 | ||
| Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche | Q31172629 | ||
| 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 | Q34975596 | ||
| Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability | Q36897060 | ||
| Mechanism of copper(I)/TEMPO-catalyzed aerobic alcohol oxidation | Q37325997 | ||
| Investigating inclusion complexes using quantum chemical methods. | Q37979151 | ||
| Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds. | Q38125920 | ||
| Aerobic oxidation catalysis with stable radicals. | Q38199336 | ||
| Highly practical copper(I)/TEMPO catalyst system for chemoselective aerobic oxidation of primary alcohols | Q38769368 | ||
| Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials | Q40284496 | ||
| Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials | Q40292256 | ||
| Mechanism of alcohol oxidation mediated by copper(II) and nitroxyl radicals | Q41847872 | ||
| A case study of the mechanism of alcohol-mediated Morita Baylis-Hillman reactions. The importance of experimental observations | Q42664684 | ||
| Mechanistic insight into the alcohol oxidation mediated by an efficient green [CuBr(2)(2,2'-bipy)]-TEMPO catalyst by density functional method | Q42904818 | ||
| Mechanistic insight into alcohol oxidation mediated by an efficient green Cu(II)-bipy catalyst with and without TEMPO by density functional methods | Q43068427 | ||
| A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Q43084146 | ||
| Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system | Q43235624 | ||
| Catalytic activity dependency on catalyst components in aerobic copper-TEMPO oxidation. | Q43278115 | ||
| NBO 6.0: natural bond orbital analysis program | Q43769611 | ||
| Copper(II)-catalysed aerobic oxidation of primary alcohols to aldehydes | Q44638075 | ||
| Organocatalytic oxidation of aldehydes to mixed anhydrides. | Q45958927 | ||
| Cooperative electrocatalytic alcohol oxidation with electron-proton-transfer mediators. | Q46526445 | ||
| Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost | Q48355708 | ||
| Multiwfn: a multifunctional wavefunction analyzer | Q48564792 | ||
| Critical analysis and extension of the Hirshfeld atoms in molecules | Q49056126 | ||
| An overlap fitted chain of spheres exchange method. | Q51515134 | ||
| Effect of the damping function in dispersion corrected density functional theory. | Q51596718 | ||
| Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. | Q51606499 | ||
| Semiempirical GGA-type density functional constructed with a long-range dispersion correction. | Q51629241 | ||
| Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. | Q51673142 | ||
| Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. | Q51961792 | ||
| Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method. | Q51981196 | ||
| An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. | Q52009472 | ||
| Selective Alcohol Oxidation by a Copper TEMPO Catalyst: Mechanistic Insights by Simultaneously Coupled Operando EPR/UV-Vis/ATR-IR Spectroscopy. | Q52864438 | ||
| DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections. | Q53717707 | ||
| Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases | Q56228319 | ||
| Bonded-atom fragments for describing molecular charge densities | Q56228320 | ||
| Über eine eigenartige Umlagerung des Methyl-allyl-anilin-N-oxyds | Q56434733 | ||
| Über Pyridin-, Chinolin- und Isochinolin-N-oxyd | Q56434754 | ||
| The ORCA program system | Q56866664 | ||
| The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level | Q57278712 | ||
| New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution | Q57685373 | ||
| Comparison of two efficient approximate Hartee–Fock approaches | Q58009968 | ||
| Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange | Q58009982 | ||
| Natural bond orbital methods | Q58200153 | ||
| A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions | Q58201162 | ||
| Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons | Q58201172 | ||
| Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods | Q58738513 | ||
| DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction | Q58738552 | ||
| P433 | issue | 6 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 1368-1378 | |
| P577 | publication date | 2016-11-09 | |
| P1433 | published in | Chemistry—A European Journal | Q898737 |
| P1476 | title | Mechanism of the Copper/TEMPO-Catalyzed Aerobic Oxidation of Alcohols | |
| P478 | volume | 23 |
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