Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4280-4
- By:
- Publication type:
- Article
Works in Journal of Molecular Modeling, 2020, Vol 26, Issue 1
Results: 21
1
2
A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4279-x
- By:
- Publication type:
- Article
3
Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4275-1
- By:
- Publication type:
- Article
4
Water dimer isomers: interaction energies and electronic structure.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4274-2
- By:
- Publication type:
- Article
5
Exploring free energy profile of petroleum thermal cracking mechanisms.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4273-3
- By:
- Publication type:
- Article
6
Correction to: A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative.
- Published in:
- 2020
- By:
- Publication type:
- Correction Notice
7
Correction to: Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol.
- Published in:
- 2020
- By:
- Publication type:
- Correction Notice
8
How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4268-0
- By:
- Publication type:
- Article
9
Fullerene C60 containing porphyrin-like metal center as drug delivery system for ibuprofen drug.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4267-1
- By:
- Publication type:
- Article
10
Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4265-3
- By:
- Publication type:
- Article
11
Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4264-4
- By:
- Publication type:
- Article
12
A quantum chemical perspective on the potency of electron donors and acceptors in pnicogen bonds (AS...N, P...N, N...N).
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4263-5
- By:
- Publication type:
- Article
13
Perethylated pillar[n]arenes versus pillar[n]arenes: theoretical perspectives.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4257-3
- By:
- Publication type:
- Article
14
Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4256-4
- By:
- Publication type:
- Article
15
Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4255-5
- By:
- Publication type:
- Article
16
A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4251-9
- By:
- Publication type:
- Article
17
Amyloid beta oligomers: how pH influences over trimer and pentamer structures?
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4247-5
- By:
- Publication type:
- Article
18
First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4243-9
- By:
- Publication type:
- Article
19
Five- and six-member bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4208-z
- By:
- Publication type:
- Article
20
Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4207-0
- By:
- Publication type:
- Article
21
Ab initio studies of adsorption of Haloarenes on Heme group.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4205-2
- By:
- Publication type:
- Article