Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 6
Results: 20
Theoretical study on phosphorescence efficiency and color tuning from orange to blue-green of Ir(III) complexes based on substituted 2-phenylimidazo[1,2-a]pyridine ligand.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1033, doi. 10.1002/jcc.21682
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Inter- and intramolecular dispersion interactions.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1117, doi. 10.1002/jcc.21693
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A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 998, doi. 10.1002/jcc.21675
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Computational study on the reactions of H.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1065, doi. 10.1002/jcc.21686
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Electronic structure and relative stability of 1:1 Cu-O.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1144, doi. 10.1002/jcc.21697
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Mechanism of methylacetylene bisselenation catalyzed by palladium complex from density functional study.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1170, doi. 10.1002/jcc.21700
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- Article
Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1195, doi. 10.1002/jcc.21692
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Energy partitioning scheme based on self-consistent method for subsystems: Populational space approach.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1054, doi. 10.1002/jcc.21685
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Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1202, doi. 10.1002/jcc.21696
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The temperature intervals with global exchange of replicas empirical accelerated sampling method: Parameter sensitivity and extension to a complex molecular system.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1091, doi. 10.1002/jcc.21689
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Protein inherent structures by different minimization strategies.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1113, doi. 10.1002/jcc.21691
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Theoretical study on the kinetics of OH radical reactions with CH.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 987, doi. 10.1002/jcc.21684
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- Article
Extending fragment-based free energy calculations with library monte carlo simulation: Annealing in interaction space.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1135, doi. 10.1002/jcc.21695
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- Article
Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1183, doi. 10.1002/jcc.21688
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Internucleotide J-couplings and chemical shifts of the NH···N hydrogen-bonds in the radiation-damaged guanine-cytosine base pairs.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1159, doi. 10.1002/jcc.21699
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Adsorption and dissociation of NH.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1101, doi. 10.1002/jcc.21690
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Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1043, doi. 10.1002/jcc.21683
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- Article
Three-dimensional visualization of the first hyperpolarizability tensor.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1128, doi. 10.1002/jcc.21694
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Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1082, doi. 10.1002/jcc.21687
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- Article
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1178, doi. 10.1002/jcc.21698
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- Article