Concepedia

Asymmetric Henry reaction of trifluoromethyl ketone and aldehyde using Cu(II)-complex: computational study offers the origin of enantioselectivity with varied size of catalysts

Anjan Kumar Das, Manoj Kumar Choudhary, Rukhsana I. Kureshy, Kalyanashis Jana, Shailesh Verma, Noor‐ul H. Khan, Sayed H. R. Abdi, Hari C. Bajaj, Bishwajit Ganguly

Tetrahedron · 2015 · 30 citations · 63 references

DOI

Concepts

References

63

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

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

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

, , +14

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 10K citations

, , +15