TCNE-modified graphene as an adsorbent for NO molecule: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3526-2
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 12
Results: 35
1
2
A DFT study of a set of natural dyes for organic electronics.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3512-8
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- Publication type:
- Article
3
Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3522-6
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- Article
4
A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3527-1
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- Publication type:
- Article
5
Bonding, structural and thermodynamic analysis of dissociative adsorption of HO ion onto calcite $$ \left(10\overline{1}4\right) $$ surface: CPMD and DFT calculations.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3499-1
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- Publication type:
- Article
6
DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3517-3
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- Publication type:
- Article
7
Electronic properties of the polypyrrole-dopant anions ClO and MoO : a density functional theory study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3509-3
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- Publication type:
- Article
8
Molecular properties of metal difluorides and their interactions with CO and HO molecules: a DFT investigation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3511-9
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- Publication type:
- Article
9
Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3529-z
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- Article
10
Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3513-7
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- Publication type:
- Article
11
Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3521-7
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- Publication type:
- Article
12
Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3533-3
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- Publication type:
- Article
13
Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3476-8
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- Publication type:
- Article
14
Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3515-5
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- Publication type:
- Article
15
Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3505-7
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- Publication type:
- Article
16
MS-CASPT2 study of the ground and low lying states of CsH.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3503-9
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- Publication type:
- Article
17
Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole-nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20).
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3516-4
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- Article
18
Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3507-5
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- Article
19
Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect.
- Published in:
- 2017
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- Publication type:
- Erratum
20
Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3497-3
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- Publication type:
- Article
21
Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3519-1
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- Publication type:
- Article
22
Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3492-8
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- Publication type:
- Article
23
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and $$ {HO}_2/{O}_2^{-} $$ radicals.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3501-y
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- Publication type:
- Article
24
Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (CuAAC reaction) using the topologies of ∇ ρ ( r) and ∇∇ ρ ( r).
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3500-z
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- Publication type:
- Article
25
Discovering the stacking landscape of a pyridine-pyridine system.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3496-4
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- Publication type:
- Article
26
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3514-6
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- Publication type:
- Article
27
Competitive/co-operative interactions in acid base sandwich: role of cation vs. substituents.
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- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3518-2
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- Article
28
The influence of solvent on conformational properties of peptides with Aib residue-a DFT study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3508-4
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- Publication type:
- Article
29
Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe, Fe, Fe, and Fe).
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3510-x
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- Publication type:
- Article
30
Electronic structure and bonding of the dinuclear metal M(CO) decacarbonyls: applications of natural orbitals for chemical valence.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3523-5
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- Publication type:
- Article
31
The electronic transport properties of B fullerenes with chalcogens as anchor atoms.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3520-8
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- Article
32
Theoretical investigation on the covalence in AgRnX and XAgRn (X = F - I).
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3524-4
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- Publication type:
- Article
33
Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3525-3
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- Publication type:
- Article
34
Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3536-0
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- Publication type:
- Article
35
Electronic structures of elements according to ionization energies.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3534-2
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- Publication type:
- Article