Redox-induced configuration conversion for thioacetamide dimer can function as a molecular switch.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2533, doi. 10.1002/jcc.21512
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 14
Results: 16
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SKATE: A docking program that decouples systematic sampling from scoring.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2540, doi. 10.1002/jcc.21545
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- Article
3
Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2669, doi. 10.1002/jcc.21553
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- Article
4
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO<sub>2</sub>. Effect of the basis set in QCT.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2555, doi. 10.1002/jcc.21547
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- Article
5
Counting the cyclocized polyphenacenes.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2577, doi. 10.1002/jcc.21549
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- Article
6
Accurate prediction of enthalpies of formation for a large set of organic compounds.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2585, doi. 10.1002/jcc.21550
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- Article
7
Simulaid: A simulation facilitator and analysis program.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2658, doi. 10.1002/jcc.21551
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- Article
8
A high-performance parallel-generalized born implementation enabled by tabulated interaction rescaling.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2593, doi. 10.1002/jcc.21552
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- Publication type:
- Article
9
Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2568, doi. 10.1002/jcc.21548
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- Article
10
DNA-backbone radio resistivity induced by spin blockade effect.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2601, doi. 10.1002/jcc.21554
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- Article
11
Time-dependent quantum study of H(<sup>2</sup>S) + FO(<sup>2</sup>Π) → OH(<sup>2</sup>Π) + F(<sup>2</sup>P) reaction on the 1<sup>3</sup>A′ and 1<sup>3</sup>A″ states.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2607, doi. 10.1002/jcc.21555
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- Article
12
Chemical reactivity predictions: Use of data mining techniques for analyzing regioselective azidolysis of epoxides.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2612, doi. 10.1002/jcc.21556
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- Article
13
An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2628, doi. 10.1002/jcc.21558
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- Article
14
A density-functional study of the phase diagram of cementite-type (Fe,Mn)<sub>3</sub>C at absolute zero temperature.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2620, doi. 10.1002/jcc.21557
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- Article
15
The role of water in the proton transfer reaction mechanism in tryptophan.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2642, doi. 10.1002/jcc.21559
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- Article
16
Electronic structures and nonlinear optical properties of highly deformed halofullerenes C<sub>3v</sub> C<sub>60</sub>F<sub>18</sub> and D<sub>3d</sub> C<sub>60</sub>Cl<sub>30</sub>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2650, doi. 10.1002/jcc.21560
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- Publication type:
- Article