Results: 33
Antiradical capacity of ommochromes.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2773-3
- By:
- Publication type:
- Article
The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2769-z
- By:
- Publication type:
- Article
Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2768-0
- By:
- Publication type:
- Article
Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2767-1
- By:
- Publication type:
- Article
Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2761-7
- By:
- Publication type:
- Article
Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2758-2
- By:
- Publication type:
- Article
G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2757-3
- By:
- Publication type:
- Article
Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2756-4
- By:
- Publication type:
- Article
Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2754-6
- By:
- Publication type:
- Article
Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2751-9
- By:
- Publication type:
- Article
Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2750-x
- By:
- Publication type:
- Article
Hydrogen abstraction mechanisms and reaction rates of toluene+NO<sub>3</sub>.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2749-3
- By:
- Publication type:
- Article
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2748-4
- By:
- Publication type:
- Article
Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2746-6
- By:
- Publication type:
- Article
Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2745-7
- By:
- Publication type:
- Article
Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2741-y
- By:
- Publication type:
- Article
The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2739-5
- By:
- Publication type:
- Article
Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2737-7
- By:
- Publication type:
- Article
Bonding, aromaticity, and planar tetracoordinated carbon in Si<sub>2</sub>CH<sub>2</sub> and Ge<sub>2</sub>CH<sub>2</sub>.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2736-8
- By:
- Publication type:
- Article
Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2734-x
- By:
- Publication type:
- Article
Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2729-7
- By:
- Publication type:
- Article
Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2724-z
- By:
- Publication type:
- Article
In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2723-0
- By:
- Publication type:
- Article
A new exploration of the addition reaction of the silylenoid H<sub>2</sub>SiLiF with ethylene.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2753-7
- By:
- Publication type:
- Article
A density functional theory study of CO oxidation on CuO<sub>1-x</sub>(111).
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2726-x
- By:
- Publication type:
- Article
Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2743-9
- By:
- Publication type:
- Article
DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2755-5
- By:
- Publication type:
- Article
π-Hole interaction: a theoretical insight into the mechanism of SO<sub>2</sub> captured by [Et<sub>2</sub>NEMim][Tetz] ionic liquids.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2747-5
- By:
- Publication type:
- Article
Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2744-8
- By:
- Publication type:
- Article
Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2762-6
- By:
- Publication type:
- Article
Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithm.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2742-x
- By:
- Publication type:
- Article
Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2738-6
- By:
- Publication type:
- Article
Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2718-x
- By:
- Publication type:
- Article