Computational Chemistry in the Environmental Molecular Sciences Laboratory

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

[2]  J. M. Mckibben Chemistty of the Purex Process , 1984 .

[3]  David M. Hirst,et al.  A Computational Approach to Chemistry , 1990 .

[4]  G. Choppin,et al.  Separations of f Elements , 1995 .

[5]  J. C. Slater Statistical Exchange-Correlation in the Self-Consistent Field , 1972 .

[6]  Kenneth R. Hall,et al.  Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases , 1985 .

[7]  G. W. Gee,et al.  In-situ remediation: Scientific basis for current and future technologies. Part 2 , 1994 .

[8]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[9]  Dennis R. Salahub,et al.  Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation , 1992 .

[10]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[11]  J. M. Zachara,et al.  Chemical contaminants on DOE lands and selection of contaminant mixtures for subsurface science research , 1992 .

[12]  L. Pietrelli,et al.  New Separation Chemistry Techniques for Radioactive Waste and Other Specific Applications , 1991 .

[13]  D. L. Clark,et al.  Actinide Carbonte Complexes and Their Importance in Actinide Environmental Chemistry , 1995 .

[14]  J. W. Larson,et al.  Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to Broensted acids from gas-phase fluoride exchange equilibrium measurements , 1983 .

[15]  B. Ruscic,et al.  Photoionization studies of (BH3)n (n=1,2) , 1988 .

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

[17]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[18]  K. Peterson,et al.  An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set , 1998 .

[19]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[20]  S. D. Fink,et al.  Decomposition of Tetraphenylborate In Tank 48H , 1996 .

[21]  R. Parr Density-functional theory of atoms and molecules , 1989 .

[22]  R. Murray Understanding Radioactive Waste , 1982 .

[23]  David E. Bernholdt,et al.  Parallel computational chemistry made easier: The development of NWChem , 1995 .

[24]  R. Bartlett Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry , 1989 .

[25]  David E. Bernholdt,et al.  High-performance computing in chemistry: NW Chem , 1996, Future Gener. Comput. Syst..

[26]  R. E. Gephart,et al.  Hanford Tank Cleanup: A Guide to Understanding the Technical Issues , 1998 .

[27]  J. Rustad,et al.  Structural Criteria for the Rational Design of Selective Ligands:Extension of the MM3 Force Field to Aliphatic Ether Complexes of the Alkali and Alkaline Earth Cations , 1994 .