Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 15
Results: 10
Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1332, doi. 10.1002/jcc.23262
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- Article
Cover Image, Volume 34, Issue 15.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. i, doi. 10.1002/jcc.23318
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- Article
Search of truncation of ( N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via fock-space coupled cluster approach.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1291, doi. 10.1002/jcc.23255
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Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1283, doi. 10.1002/jcc.23254
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- Article
Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1354, doi. 10.1002/jcc.23264
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- Article
Pseudosymmetry analysis of molecular orbitals.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1321, doi. 10.1002/jcc.23257
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Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using gaussian09.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1341, doi. 10.1002/jcc.23263
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- Article
Inside Cover, Volume 34, Issue 15.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. iii, doi. 10.1002/jcc.23319
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- Article
Local hartree-fock orbitals using a three-level optimization strategy for the energy.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1311, doi. 10.1002/jcc.23256
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- Article
A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.
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- Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1271, doi. 10.1002/jcc.23249
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- Article