Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 2
Results: 19
A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4306-y
- By:
- Publication type:
- Article
Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4301-3
- By:
- Publication type:
- Article
DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4299-6
- By:
- Publication type:
- Article
Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4298-7
- By:
- Publication type:
- Article
Theoretical study of glycine amino acid adsorption on graphene oxide.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4297-8
- By:
- Publication type:
- Article
Theoretical study of intramolecular hydrogen bond in selected symmetric "proton sponges" on the basis of DFT and CPMD methods.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4296-9
- By:
- Publication type:
- Article
A DFT study on the photoelectric properties of rubrene and its derivatives.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4295-x
- By:
- Publication type:
- Article
The effect of group-substitution on the sensitization properties of alkynylrhenium(I) tricarbonyl diimine complexes adsorbed to TiO2(101) film surface: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4294-y
- By:
- Publication type:
- Article
Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4292-0
- By:
- Publication type:
- Article
Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4290-2
- By:
- Publication type:
- Article
Exploring the binding modes of cordycepin to human adenosine deaminase 1 (ADA1) compared to adenosine and 2'-deoxyadenosine.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4289-8
- By:
- Publication type:
- Article
Asymmetric ligand binding in homodimeric Enterobacter cloacae nitroreductase yields the Michaelis complex for nitroaromatic substrates.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4288-9
- By:
- Publication type:
- Article
Transit of Procaspase-9 towards its activation. New mechanistic insights from molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4285-z
- By:
- Publication type:
- Article
In silico prediction of a new lead compound targeting enolase of trypanosomatids through structure-based virtual screening and molecular dynamic studies.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4284-0
- By:
- Publication type:
- Article
Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4282-2
- By:
- Publication type:
- Article
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4281-3
- By:
- Publication type:
- Article
Screening of functional monomers and solvents for the molecular imprinting of paclitaxel separation: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4277-z
- By:
- Publication type:
- Article
A DFT study on the reaction mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy-oxazaborolidine catalyst derived from (–)-β-pinene.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4276-0
- By:
- Publication type:
- Article
Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4270-6
- By:
- Publication type:
- Article