Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 2
Results: 11
Urea: An ab initio and force field study of the gas and solid phases.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 169, doi. 10.1002/jcc.20153
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- Article
Incorporating the effect of ionic strength in free energy calculations using explicit ions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 115, doi. 10.1002/jcc.20156
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- Article
Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 145, doi. 10.1002/jcc.20149
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MoCalc: A new graphical user interface for molecular calculations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 142, doi. 10.1002/jcc.20151
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Newly developed basis sets for density functional calculations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 175, doi. 10.1002/jcc.20144
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Charge donation to and dearomatization of benzene attending complexation: DFT estimates of binding energies of TpMXO(L) with benzene, for Tp = hydridotris(pyrazolyl) borate, MXO = MoNO, ReCO, and WNO, and L = ammonia, N-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxide
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 194, doi. 10.1002/jcc.20155
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DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 123, doi. 10.1002/jcc.20137
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Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl<sub>2</sub>, Br<sub>2</sub>, and BrCl.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 184, doi. 10.1002/jcc.20159
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Evolutionary method for the assembly of rigid protein fragments.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 131, doi. 10.1002/jcc.20150
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A quantum chemical method for rapid optimization of protein structures.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 160, doi. 10.1002/jcc.20154
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- Article
Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 154, doi. 10.1002/jcc.20158
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- Article