Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 2
Results: 49
Carbon and germanium nanocages as anode electrodes in sodium-ion and potassium-ion batteries.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04695-3
- By:
- Publication type:
- Article
Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04692-6
- By:
- Publication type:
- Article
Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04689-1
- By:
- Publication type:
- Article
Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04686-4
- By:
- Publication type:
- Article
The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04684-6
- By:
- Publication type:
- Article
A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04683-7
- By:
- Publication type:
- Article
Targeting ebola virus VP40 protein through novel inhibitors: exploring the structural and dynamic perspectives on molecular landscapes.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04682-8
- By:
- Publication type:
- Article
Identification of new BACE1 inhibitors for treating Alzheimer's disease.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04679-3
- By:
- Publication type:
- Article
Role of water in the determination of protonation states of titratable residues.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04677-5
- By:
- Publication type:
- Article
DFT study of structural and electronic properties of 1,4-diarylcyclopenta[d] pyridazines and oxazines for non-linear optical applications.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04676-6
- By:
- Publication type:
- Article
Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04675-7
- By:
- Publication type:
- Article
A new isostructural halogenated chalcone with optical properties.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04673-9
- By:
- Publication type:
- Article
A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04672-w
- By:
- Publication type:
- Article
Computational studies of polyurethanases from Pseudomonas.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04671-x
- By:
- Publication type:
- Article
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04670-y
- By:
- Publication type:
- Article
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04668-6
- By:
- Publication type:
- Article
Quantum chemical study of gas-phase reactions of isoprene with OH radicals producing highly oxidised second-generation products.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04666-8
- By:
- Publication type:
- Article
Comment on "Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized".
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-021-04665-9
- By:
- Publication type:
- Article
Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds.
- Published in:
- 2021
- By:
- Publication type:
- Correction Notice
A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04663-3
- By:
- Publication type:
- Article
Theoretical study on water adsorption and dissociation on the nickel surfaces.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04662-4
- By:
- Publication type:
- Article
Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04661-5
- By:
- Publication type:
- Article
Computational development and validation of a representative MDI-BDO–based polyurethane hard segment model.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04660-6
- By:
- Publication type:
- Article
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl).
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04659-z
- By:
- Publication type:
- Article
Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04657-1
- By:
- Publication type:
- Article
Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04654-4
- By:
- Publication type:
- Article
To inquire the effects of different geometric electrodes on current characteristics of C24 fullerene molecular junction.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04653-5
- By:
- Publication type:
- Article
Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04648-2
- By:
- Publication type:
- Article
A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04647-3
- By:
- Publication type:
- Article
Mechanistic study of L-6-hydroxynicotine oxidase by DFT and ONIOM methods.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04646-4
- By:
- Publication type:
- Article
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04644-6
- By:
- Publication type:
- Article
Molecular dynamics study of in silico mutations in the auto-inhibitory loop of human endothelial nitric oxide synthase FMN sub-domain.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04643-7
- By:
- Publication type:
- Article
The effect of an electric field on ion separation and water desalination using molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04642-8
- By:
- Publication type:
- Article
Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04641-9
- By:
- Publication type:
- Article
Probabilistic divergence of a template-based modelling methodology from the ideal protocol.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04640-w
- By:
- Publication type:
- Article
Theoretical study of effects of introducing varying linkages into bis-triazoles on energetic performance.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04636-6
- By:
- Publication type:
- Article
Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04635-7
- By:
- Publication type:
- Article
In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approach.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04631-x
- By:
- Publication type:
- Article
Comparative modelling unravels the structural features of eukaryotic TCTP implicated in its multifunctional properties: an in silico approach.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04630-y
- By:
- Publication type:
- Article
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04629-5
- By:
- Publication type:
- Article
Ag (111) surface for ambient electrolysis of nitrogen to ammonia.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04628-6
- By:
- Publication type:
- Article
819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04627-7
- By:
- Publication type:
- Article
CHARMM force field generation for a cationic thiophene oligomer with ffTK.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04610-2
- By:
- Publication type:
- Article
Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td).
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04625-9
- By:
- Publication type:
- Article
Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04623-x
- By:
- Publication type:
- Article
A DFT study on the adsorption of nucleobases with Au20.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04618-8
- By:
- Publication type:
- Article
Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04617-9
- By:
- Publication type:
- Article
External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04626-8
- By:
- Publication type:
- Article
Molecular polarizabilities of some energetic compounds.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04540-z
- By:
- Publication type:
- Article