Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 9
Results: 40
Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04894-y
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- Article
Density functional theory studies of the antioxidants—a review.
- Published in:
- 2021
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- Publication type:
- Literature Review
Comparative studies of C<sub>7</sub>H<sub>10</sub>N<sub>2</sub> pyridine and C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>S pyrrole for optoelectronic applications by mBJ approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04890-2
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- Article
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04889-9
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- Article
Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04888-w
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- Article
Fe@B<sub>6</sub>H<sub>6</sub> aggregates: from simple building blocks to graphene analogue.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04887-x
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- Article
Simple, reliable, and universal metrics of molecular planarity.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04884-0
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- Article
A molecular dynamics study of protein denaturation induced by sulfonate-based surfactants.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04882-2
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- Article
Pharmacophore modeling and 3D-QSAR study for the design of novel α-synuclein aggregation inhibitors.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04881-3
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- Article
Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs).
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04880-4
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- Article
HMX/NMP cocrystal explosive: first-principles calculations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04879-x
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- Article
Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO<sub>2</sub> ceramics.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04878-y
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- Publication type:
- Article
Ab initio study of photocatalytic characteristics of graphitic carbon nitride assisted by oxalic acid.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04858-2
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- Publication type:
- Article
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04877-z
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- Publication type:
- Article
Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04874-2
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- Publication type:
- Article
Detection of 1,1 dimethylhydrazine by graphene oxide: first principles study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04873-3
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- Publication type:
- Article
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04867-1
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- Publication type:
- Article
Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS<sub>2</sub> structure.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04871-5
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- Publication type:
- Article
Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04876-0
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- Publication type:
- Article
Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04870-6
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- Publication type:
- Article
Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04868-0
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- Publication type:
- Article
The influence of the environment in chemical reactivity: the HCOOH formation from the H<sub>2</sub>O + CO reaction.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04872-4
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- Publication type:
- Article
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04860-8
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- Publication type:
- Article
Mechanism on redistribution synthesis of dichlorodimethylsilane by AlCl<sub>3</sub>/ZSM–5(3T)@γ–Al<sub>2</sub>O<sub>3</sub> core-shell catalyst.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04859-1
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- Publication type:
- Article
Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04869-z
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- Publication type:
- Article
Study on the mechanism of the effect of temperature on the decomposition reaction of SF<sub>n</sub> (n = 1–6) under discharge conditions.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04866-2
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- Publication type:
- Article
Electronic, optical, and vibrational properties of B<sub>3</sub>N<sub>3</sub>H<sub>6</sub> from first-principles calculations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04862-6
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- Article
Fully relativistic study of polyatomic closed shell E121X<sub>3</sub> (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04861-7
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- Publication type:
- Article
Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04865-3
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- Publication type:
- Article
Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04864-4
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- Publication type:
- Article
Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04863-5
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- Publication type:
- Article
Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04857-3
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- Publication type:
- Article
Effect of SWCNT volume fraction on the viscosity of water-based nanofluids.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04856-4
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- Publication type:
- Article
Mathematical energy minimization model for joining boron nitride fullerene with several BN nanostructures.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04855-5
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- Publication type:
- Article
Unveiling the structure of GPI-anchored protein of Malassezia globosa and its pathogenic role in pityriasis versicolor.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04853-7
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- Publication type:
- Article
Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04852-8
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- Publication type:
- Article
Theoretical research on cage-like furazan-based energetic compounds and its derivatives.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04849-3
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- Publication type:
- Article
DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04827-9
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- Publication type:
- Article
Assigning secondary structure in proteins using AI.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04825-x
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- Publication type:
- Article
Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04819-9
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- Publication type:
- Article