Correction to: Adsorption and dissociation of gas-phase HCl molecules on Al17q(q = −2 − +3) ions.
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- 2019
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- Correction Notice
Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 12
Results: 32
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HBGA binding modes and selectivity in noroviruses upon mutation: a docking and molecular dynamics study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4261-7
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- Article
3
Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4260-8
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- Article
4
A new approach to estimate atomic energies.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4259-1
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- Article
5
Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4258-2
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- Article
6
Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4254-6
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- Article
7
Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4253-7
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- Article
8
A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4252-8
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- Article
9
Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4250-x
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- Article
10
First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4249-3
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- Article
11
RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4248-4
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- Article
12
Theoretical study on the mechanisms of the decomposition of nitrate esters and the stabilization of aromatic amines.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4245-7
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- Publication type:
- Article
13
Correlation between the pKa and nuclear shielding of α-hydrogen of ketones.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4244-8
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- Article
14
Conformational switching of CO on graphene: the role of electric fields.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4242-x
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- Publication type:
- Article
15
The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFC.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4241-y
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- Article
16
Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4240-z
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- Article
17
Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4238-6
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- Article
18
Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4237-7
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- Article
19
Effect of starch/CNT on biodesulfurization using molecular dynamic simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4236-8
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- Article
20
Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4235-9
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- Article
21
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4234-x
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22
Enhanced GROMACS: toward a better numerical simulation framework.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4232-z
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- Article
23
Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP).
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4231-0
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24
Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4229-7
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25
Strategy for chemically riveting catenated nitrogen chains.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4228-8
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26
DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4227-9
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27
Calculation of conductive polymer-based SO2 and SO3 gas sensor mechanisms by using the DFT method.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4219-9
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28
What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4217-y
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29
Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4213-2
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30
How water affects mercury–halogen interaction in the atmosphere.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4212-3
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- Article
31
Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4206-1
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32
Most of the field/inductive substituent effect works through the bonds.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4204-3
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- Article