Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 16
Results: 15
Structural, electronic, bonding, magnetic, and optical properties of bimetallic [Ru<sub>n</sub>Au<sub>m</sub>]<sup>0/+</sup> (n + m ≤ 3) clusters.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2836, doi. 10.1002/jcc.21575
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TmoleX-A graphical user interface for TURBOMOLE.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2967, doi. 10.1002/jcc.21576
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Coriolis coupling and nonadiabaticity in chemical reaction dynamics.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2827, doi. 10.1002/jcc.21577
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Time-dependent density functional theory study on excited-state dihydrogen bonding O&bond;H···H&bond;Ge of the dihydrogen-bonded phenol-triethylgermanium complex.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2853, doi. 10.1002/jcc.21579
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Protegrin-1 orientation and physicochemical properties in membrane bilayers studied by potential of mean force calculations.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2859, doi. 10.1002/jcc.21580
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vmdICE: A plug-in for rapid evaluation of molecular dynamics simulations using VMD.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2868, doi. 10.1002/jcc.21581
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Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2874, doi. 10.1002/jcc.21582
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Structural stability and phase transition in OsC and RuC.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2883, doi. 10.1002/jcc.21583
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A generalized higher order kernel energy approximation method.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2889, doi. 10.1002/jcc.21584
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Identifying and reducing error in cluster-expansion approximations of protein energies.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2900, doi. 10.1002/jcc.21585
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Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2915, doi. 10.1002/jcc.21587
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Proton transfer in phenol-amine complexes: Phenol electronic effects on free energy profile in solution.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2924, doi. 10.1002/jcc.21588
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Less is more when simulating unsulfated glycosaminoglycan 3D-structure: Comparison of GLYCAM06/TIP3P, PM3-CARB1/TIP3P, and SCC-DFTB-D/TIP3P predictions with experiment.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2932, doi. 10.1002/jcc.21589
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What is the minimum number of water molecules required to dissolve a potassium chloride molecule?
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2948, doi. 10.1002/jcc.21590
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QM/MM method for metal-organic interfaces.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2955, doi. 10.1002/jcc.21591
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