A DFT study of hydrogen and methane activation by B(CF)/P(t-Bu) and Al(CF)/P(t-Bu) frustrated Lewis pairs.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3404-y
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 8
Results: 30
1
2
Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3412-y
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- Article
3
Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3394-9
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- Article
4
Inhibition mechanism of CDK-2 and GSK-3β by a sulfamoylphenyl derivative of indoline-a molecular dynamics study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3395-8
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- Article
5
Probing the binding affinities of imipenem and ertapenem for outer membrane carboxylate channel D1 (OccD1) from P. aeruginosa: simulation studies.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3400-2
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- Article
6
Theoretical insight into the solvent effect of HO and formamide on the cooperativity effect in HMX complex.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3397-6
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- Article
7
Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3416-7
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- Article
8
Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3382-0
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- Article
9
Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3388-7
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- Article
10
Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)(HO) cluster.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3392-y
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- Publication type:
- Article
11
The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3391-z
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- Article
12
Ab initio study of hydrogen bonding in the HPO dimer and HPO-DMF complex.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3393-x
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- Article
13
Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3398-5
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- Article
14
Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1 H-1,2,4-triazol-3-amine.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3399-4
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- Article
15
A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3409-6
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- Publication type:
- Article
16
Investigation of naphthofuran moiety as potential dual inhibitor against BACE-1 and GSK-3β: molecular dynamics simulations, binding energy, and network analysis to identify first-in-class dual inhibitors against Alzheimer's disease.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3396-7
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- Publication type:
- Article
17
Controlling activation barrier by carbon nanotubes as nano-chemical reactors.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3411-z
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- Publication type:
- Article
18
Insight into π-hole interactions containing the inorganic heterocyclic compounds SN/SNP.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3407-8
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- Publication type:
- Article
19
Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3413-x
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- Publication type:
- Article
20
Thermodynamic DFT analysis of natural gas.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3401-1
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- Publication type:
- Article
21
An evaluation of the reliability of the characterization of the porous structure of activated carbons based on incomplete nitrogen adsorption isotherms.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3402-0
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- Publication type:
- Article
22
Structural and inhibition analysis of novel sulfur-rich 2-mercaptobenzothiazole and 1,2,3-triazole ligands against Mycobacterium tuberculosis DprE1 enzyme.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3403-z
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- Publication type:
- Article
23
The DFT-NEGF scrutiny of doped fullerene junctions.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3405-x
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- Publication type:
- Article
24
Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@CH-CH@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3406-9
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- Article
25
Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3415-8
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- Publication type:
- Article
26
A computational study of ANTA and NTO derivatives.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3408-7
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- Publication type:
- Article
27
Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3410-0
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28
Modification of 56A force field for molecular dynamic calculations of chitosan and its derivatives.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3421-x
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- Publication type:
- Article
29
Computational study of Simultaneous synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN).
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3414-9
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30
A novel method for constructing continuous intrinsic surfaces of nanoparticles.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3378-9
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- Publication type:
- Article