Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 5
Results: 8
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S<sub>0</sub> surface of H<sub>2</sub>CO and the T<sub>1</sub> and T<sub>2</sub> surfaces of acetylene
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 576, doi. 10.1002/jcc.10054
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- Article
Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH<sub>3</sub>)<sub>2</sub>Cl<sub>2</sub>.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 564, doi. 10.1002/jcc.10030
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An ab initio theoretical study of electronic structure and properties of 2′-deoxyguanosine in gas phase and aqueous media.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 530, doi. 10.1002/jcc.10046
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Calculation of the free energy of solvation for neutral analogs of amino acid side chains.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 548, doi. 10.1002/jcc.10052
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- Article
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 517, doi. 10.1002/jcc.10045
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- Article
Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 584, doi. 10.1002/jcc.1172
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- Article
Variational treatment of the vibrational Hamiltonian for NH<sub>3</sub> and H<sub>2</sub>NO.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 541, doi. 10.1002/jcc.10033
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- Article
Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index.
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- Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 554, doi. 10.1002/jcc.10055
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- Article