DFT comparison of the OH-initiated degradation mechanisms for five chlorophenoxy herbicides.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2249, doi. 10.1007/s00894-013-1760-9
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 6
Results: 52
1
2
Electronic structure and properties of neutral, anionic and cationic silicon-nitrogen nanoclusters.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2657, doi. 10.1007/s00894-013-1809-9
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- Publication type:
- Article
3
Density functional theory studies on hydroxylamine mechanism of cyclohexanone ammoximation on titanium silicalite-1 catalyst.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2217, doi. 10.1007/s00894-013-1768-1
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- Publication type:
- Article
4
Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III') of benzene.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2243, doi. 10.1007/s00894-013-1771-6
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- Publication type:
- Article
5
An implementation of hydrophobic force in implicit solvent molecular dynamics simulation for packed proteins.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2605, doi. 10.1007/s00894-013-1798-8
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- Publication type:
- Article
6
Studies on structures and electron affinities of the simplest alkyl dithio radicals and their anions with gaussian-3 theory and density functional theory.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2443, doi. 10.1007/s00894-013-1795-y
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- Publication type:
- Article
7
Trivalent cations switch the selectivity in nanopores.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2183, doi. 10.1007/s00894-013-1761-8
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- Publication type:
- Article
8
A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2539, doi. 10.1007/s00894-013-1801-4
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- Publication type:
- Article
9
Theoretical study about the 5-azido-1H-tetrazole and its ion salts.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2383, doi. 10.1007/s00894-013-1788-x
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- Publication type:
- Article
10
A comparative theoretical investigation into the strength of the trigger-bond in the Na, Mg and HF complexes involving the nitro group of R-NO (R = -CH, -NH and -OCH) or the C = C bond of (E)-ON-CH = CH-NO.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2499, doi. 10.1007/s00894-013-1793-0
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- Publication type:
- Article
11
Theoretical study on the structures and properties of mixtures of urea and choline chloride.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2433, doi. 10.1007/s00894-013-1791-2
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- Publication type:
- Article
12
Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2635, doi. 10.1007/s00894-013-1815-y
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- Publication type:
- Article
13
Density functional studies of the stepwise substitution of pyrrole, furan, and thiophene with BCO.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2309, doi. 10.1007/s00894-013-1766-3
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- Publication type:
- Article
14
DFT studies of imino and thiocarbonyl ligands with the pentaaqua Mg cation: affinity and associated parameters.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2669, doi. 10.1007/s00894-013-1811-2
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- Publication type:
- Article
15
Conformational analysis of alternariol on the quantum level.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2567, doi. 10.1007/s00894-013-1803-2
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- Publication type:
- Article
16
Computational studies on polynitropurines as potential high energy density materials.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2235, doi. 10.1007/s00894-013-1764-5
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- Publication type:
- Article
17
Investigation by MD simulation of the key residues related to substrate-binding and heme-release in human ferrochelatase.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2509, doi. 10.1007/s00894-013-1789-9
- By:
- Publication type:
- Article
18
Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2485, doi. 10.1007/s00894-013-1785-0
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- Publication type:
- Article
19
Comparative studies for evaluation of CO fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2329, doi. 10.1007/s00894-013-1773-4
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- Publication type:
- Article
20
The substitution reaction of (CNC)Fe2N with CO.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2625, doi. 10.1007/s00894-013-1797-9
- By:
- Publication type:
- Article
21
Excited-state relaxation paths of oxo/hydroxy and N9H/N7H tautomers of guanine: a CC2 theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2299, doi. 10.1007/s00894-013-1774-3
- By:
- Publication type:
- Article
22
Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives-green and powerful oxidants for energetic materials.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2583, doi. 10.1007/s00894-013-1792-1
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- Publication type:
- Article
23
Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2451, doi. 10.1007/s00894-013-1796-x
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- Publication type:
- Article
24
First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2335, doi. 10.1007/s00894-013-1782-3
- By:
- Publication type:
- Article
25
Prodrugs for masking bitter taste of antibacterial drugs-a computational approach.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2399, doi. 10.1007/s00894-013-1780-5
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- Publication type:
- Article
26
Acylglucuronide in alkaline conditions: migration vs. hydrolysis.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2423, doi. 10.1007/s00894-013-1790-3
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- Publication type:
- Article
27
Theoretical studies on the thermodynamic properties, densities, detonation properties, and pyrolysis mechanisms of trinitromethyl-substituted aminotetrazole compounds.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2413, doi. 10.1007/s00894-013-1783-2
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- Publication type:
- Article
28
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2559, doi. 10.1007/s00894-013-1804-1
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- Publication type:
- Article
29
Representing descriptors derived from multiple conformations as uncertain features for machine learning.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2679, doi. 10.1007/s00894-013-1806-z
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- Publication type:
- Article
30
Optical properties of GaAs nanocrystals: influence of an electric field.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2273, doi. 10.1007/s00894-013-1753-8
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- Publication type:
- Article
31
A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2375, doi. 10.1007/s00894-013-1787-y
- By:
- Publication type:
- Article
32
Molecular dynamics study of hell's gate globin I (HGbI) from a methanotrophic extremophile: oxygen migration through a large cavity.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2265, doi. 10.1007/s00894-012-1739-y
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- Publication type:
- Article
33
A DFT method for the study of the antioxidant action mechanism of resveratrol derivatives.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2285, doi. 10.1007/s00894-013-1770-7
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- Publication type:
- Article
34
Structure of dipeptides having N-terminal selenocysteine residues: a DFT study in gas and aqueous phase.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2613, doi. 10.1007/s00894-013-1808-x
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- Publication type:
- Article
35
Theoretical study on the functionalization of BCN nanotube with amino groups.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2211, doi. 10.1007/s00894-013-1759-2
- By:
- Publication type:
- Article
36
Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2363, doi. 10.1007/s00894-013-1767-2
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- Publication type:
- Article
37
Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1,4,5,8 -tetraazadecalin (TNAD) with some propellants.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2391, doi. 10.1007/s00894-013-1786-z
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- Publication type:
- Article
38
Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2647, doi. 10.1007/s00894-013-1816-x
- By:
- Publication type:
- Article
39
A temperature-concentration (T-X) phase diagram calculated using the mean field theory for liquid crystals.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2473, doi. 10.1007/s00894-013-1777-0
- By:
- Publication type:
- Article
40
Stabilization of gold nanowires inside nanoaggregates of cyclo[8]thiophene, cyclo[8]selenophene, and cyclo[8]tellurophene: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2343, doi. 10.1007/s00894-013-1781-4
- By:
- Publication type:
- Article
41
Sensing behavior of Al-rich AlN nanotube toward hydrogen cyanide.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2197, doi. 10.1007/s00894-012-1751-2
- By:
- Publication type:
- Article
42
Energetics of liposomes encapsulating silica nanoparticles.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2459, doi. 10.1007/s00894-013-1784-1
- By:
- Publication type:
- Article
43
Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2355, doi. 10.1007/s00894-013-1776-1
- By:
- Publication type:
- Article
44
PM6 study of free radical scavenging mechanisms of flavonoids: why does O-H bond dissociation enthalpy effectively represent free radical scavenging activity?
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2593, doi. 10.1007/s00894-013-1800-5
- By:
- Publication type:
- Article
45
Theoretical study on rate constants for the reactions of CFCHNH (TFEA) with the hydroxyl radical at 298 K and atmospheric pressure.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2189, doi. 10.1007/s00894-013-1762-7
- By:
- Publication type:
- Article
46
A computational approach to design energetic ionic liquids.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2317, doi. 10.1007/s00894-013-1775-2
- By:
- Publication type:
- Article
47
Theoretical investigation of Co(0)-catalyzed intramolecular hydroacylation of 4-pentenal.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2225, doi. 10.1007/s00894-013-1772-5
- By:
- Publication type:
- Article
48
Dinitroamino benzene derivatives: a class new potential high energy density compounds.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2205, doi. 10.1007/s00894-013-1769-0
- By:
- Publication type:
- Article
49
Why tazobactam and sulbactam have different intermediates population with SHV-1 β-lactamase: a molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2519, doi. 10.1007/s00894-013-1802-3
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- Publication type:
- Article
50
Effects of water content on the tetrahedral intermediate of chymotrypsin - trifluoromethylketone in polar and non-polar media: observations from molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2525, doi. 10.1007/s00894-013-1807-y
- By:
- Publication type:
- Article