Ethanol oxidation reactions catalyzed by water molecules: CH3CH2OH+nH2O→CH3CHO+H2+nH2O(n=0,1,2)

[1]  R. Sheldon,et al.  New developments in catalytic alcohol oxidations for fine chemicals synthesis , 2000 .

[2]  Sheldon,et al.  Green, catalytic oxidation of alcohols in water , 2000, Science.

[3]  Phillip E. Savage,et al.  Organic Chemical Reactions in Supercritical Water. , 1999, Chemical reviews.

[4]  P. Savage,et al.  Role of water in formic acid decomposition , 1998 .

[5]  J. Tomasi,et al.  Ab Initio Study of the SN2 Reaction CH3Cl + Cl- → Cl- + CH3Cl in Supercritical Water with the Polarizable Continuum Model , 1997 .

[6]  Wang,et al.  Generalized gradient approximation for the exchange-correlation hole of a many-electron system. , 1996, Physical review. B, Condensed matter.

[7]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[8]  Michael J. Frisch,et al.  A direct MP2 gradient method , 1990 .

[9]  Michael J. Frisch,et al.  Semi-direct algorithms for the MP2 energy and gradient , 1990 .

[10]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[11]  Michael J. Frisch,et al.  MP2 energy evaluation by direct methods , 1988 .

[12]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[13]  Martin Head-Gordon,et al.  Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .

[14]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[15]  John A. Pople,et al.  Approximate fourth-order perturbation theory of the electron correlation energy , 1978 .

[16]  H. Schlegel,et al.  Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States , 1993 .