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Results: 1-3 |
Results: 3
MOLECULAR-ENERGIES AND PROPERTIES FROM DENSITY-FUNCTIONAL THEORY - EXPLORING BASIS-SET DEPENDENCE OF KOHN-SHAM EQUATION USING SEVERAL DENSITY FUNCTIONALS
Authors: SCHEINER AC BAKER J ANDZELM JW
Citation: Ac. Scheiner et al., MOLECULAR-ENERGIES AND PROPERTIES FROM DENSITY-FUNCTIONAL THEORY - EXPLORING BASIS-SET DEPENDENCE OF KOHN-SHAM EQUATION USING SEVERAL DENSITY FUNCTIONALS, Journal of computational chemistry, 18(6), 1997, pp. 775-795
A DENSITY-FUNCTIONAL STUDY OF THE GLYCINE MOLECULE - COMPARISON WITH POST-HARTREE-FOCK CALCULATIONS AND EXPERIMENT
Authors: NGUYEN DT SCHEINER AC ANDZELM JW SIROIS S SALAHUB DR HAGLER AT
Citation: Dt. Nguyen et al., A DENSITY-FUNCTIONAL STUDY OF THE GLYCINE MOLECULE - COMPARISON WITH POST-HARTREE-FOCK CALCULATIONS AND EXPERIMENT, Journal of computational chemistry, 18(13), 1997, pp. 1609-1631
DENSITY-FUNCTIONAL CALCULATIONS ON AGOSTIC ETHYL-TI(IV) COMPLEXES
Authors: MUNAKATA H EBISAWA Y TAKASHIMA Y WRINN MC SCHEINER AC NEWSAM JM
Citation: H. Munakata et al., DENSITY-FUNCTIONAL CALCULATIONS ON AGOSTIC ETHYL-TI(IV) COMPLEXES, Catalysis today, 23(4), 1995, pp. 403-408
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