Thermal stability and detonation character of nitro-substituted derivatives of imidazole.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4190-5
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 9
Results: 43
1
2
Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4187-0
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- Publication type:
- Article
3
Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4184-3
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- Publication type:
- Article
4
Molecular dynamics research on effect of doping defects on properties of PETN.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4183-4
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- Publication type:
- Article
5
Modeling of silicon- and aluminum-doped phosphorene nanoflakes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4182-5
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- Publication type:
- Article
6
Theoretical calculation into the effect of molar ratio on the structures, stability, mechanical properties and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/ 1,3,5-trinitro-1,3,5-triazacyco-hexane cocrystal.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4181-6
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- Publication type:
- Article
7
Effect of CO<sub>2</sub> and H<sub>2</sub>O on the behavior of shale gas confined inside calcite [104] slit-like nanopore: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4180-7
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- Publication type:
- Article
8
Investigation of reorganization of a nanocrystalline grain boundary network during biaxial creep deformation of nanocrystalline Ni using molecular dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4177-2
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- Publication type:
- Article
9
In silico evaluation of condensed and hydrolysable tannins as inhibitors of pancreatic α-amylase.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4176-3
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- Publication type:
- Article
10
Molecular simulation of nanoparticles composed of mono- and bi-dispersed poly(ethylene oxide).
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4174-5
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- Publication type:
- Article
11
Insights into pathological mutations in insulin-like growth factor I through in silico screening and molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4173-6
- By:
- Publication type:
- Article
12
In silico investigations on the binding efficacy and allosteric mechanism of six different natural product compounds towards PTP1B inhibition through docking and molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4172-7
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- Publication type:
- Article
13
H<sub>2</sub> adsorptions to CuRg (Rg = He-Kr) cation I and II series.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4171-8
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- Publication type:
- Article
14
New paths of cyanogenesis from enzymatic-promoted cleavage of β-cyanoglucosides are suggested by a mixed DFT/QTAIM approach.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4170-9
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- Publication type:
- Article
15
DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine–based high–energy density compounds.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4167-4
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- Publication type:
- Article
16
UV-vis absorption spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins on the basis of axial ligation and pyridine protonation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4166-5
- By:
- Publication type:
- Article
17
The structural basis for membrane assembly of immunoreceptor signalling complexes.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4165-6
- By:
- Publication type:
- Article
18
Theoretical study on the weak interaction and energy performance of nitroformate salts and nitroformate-based propellant formulations.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4164-7
- By:
- Publication type:
- Article
19
Antimicrobial peptide ROAD–1 triggers phase change in local membrane environment to execute its activity.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4163-8
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- Publication type:
- Article
20
Interaction of H<sub>2</sub>O with (CuS)<sub>n</sub>, (Cu<sub>2</sub>S)<sub>n</sub>, and (ZnS)<sub>n</sub> small clusters (n = 1–4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4161-x
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- Publication type:
- Article
21
Modeling water purification by an aquaporin-inspired graphene-based nano-channel.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4160-y
- By:
- Publication type:
- Article
22
Position-dependent mass Schrödinger equation for exponential-type potentials.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4159-4
- By:
- Publication type:
- Article
23
Comparison of catalytic performance of metal-modified SAPO-34: a molecular simulation study.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4158-5
- By:
- Publication type:
- Article
24
Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4157-6
- By:
- Publication type:
- Article
25
Discovery of novel natural compound inhibitors targeting estrogen receptor α by an integrated virtual screening strategy.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4156-7
- By:
- Publication type:
- Article
26
Electrostatic/entropic macromolecule manipulation in nanochannel. Swapping of macromolecule locations.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4155-8
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- Publication type:
- Article
27
Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4154-9
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- Publication type:
- Article
28
Quantum approach to the mechanism of monothiopyrophosphate isomerization.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4152-y
- By:
- Publication type:
- Article
29
A DFT-based analysis of adsorption of Cd<sup>2+</sup>, Cr<sup>3+</sup>, Cu<sup>2+</sup>, Hg<sup>2+</sup>, Pb<sup>2+</sup>, and Zn<sup>2+</sup>, on vanillin monomer: a study of the removal of metal ions from effluents.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4151-z
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- Publication type:
- Article
30
Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4149-6
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- Publication type:
- Article
31
Photoluminescence spectrum using DFT for double-walled carbon nanotubes with metallic constituents.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4148-7
- By:
- Publication type:
- Article
32
Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4147-8
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- Publication type:
- Article
33
Synthesis, spectroscopy, and theoretical calculations of some 2-thiohydantoin derivatives as possible new fungicides.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4146-9
- By:
- Publication type:
- Article
34
Theoretical study on reaction mechanism of synthesis of iridium complexes having cyclometalated acyclic diaminocarbene ancillary ligands.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4145-x
- By:
- Publication type:
- Article
35
Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4144-y
- By:
- Publication type:
- Article
36
Electronic structure properties of transition metal dichalcogenide nanotubes: a DFT benchmark.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4143-z
- By:
- Publication type:
- Article
37
Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.
- Published in:
- 2019
- By:
- Publication type:
- Correction Notice
38
Molecular modeling of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4141-1
- By:
- Publication type:
- Article
39
A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4139-8
- By:
- Publication type:
- Article
40
Synergistic long-range effects of mutations underlie aggregation propensities of amylin analogues.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4137-x
- By:
- Publication type:
- Article
41
Dielectric and optical properties of porous graphenes with uniform pore structures.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4127-z
- By:
- Publication type:
- Article
42
Defect-driven rotating system based on a double-walled carbon nanotube and graphene.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4119-z
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- Publication type:
- Article
43
Role of electronic kinetic energy and resultant gradient information in chemical reactivity.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4028-1
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- Publication type:
- Article