Found: 34
Select item for more details and to access through your institution.
Monte Carlo simulation of molecular and structural properties of random copolymer thin films.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04927-6
- By:
- Publication type:
- Article
Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04935-6
- By:
- Publication type:
- Article
Study on the mechanism of PAMAM(DETA as the core) against silica scale.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04932-9
- By:
- Publication type:
- Article
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04928-5
- By:
- Publication type:
- Article
Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04925-8
- By:
- Publication type:
- Article
Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04921-y
- By:
- Publication type:
- Article
A DFT calculation on nonenzymatic degradation of isoaspartic residue.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04920-z
- By:
- Publication type:
- Article
First-principles study of the structural phase transition process of solid nitrogen under pressure.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04919-6
- By:
- Publication type:
- Article
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04915-w
- By:
- Publication type:
- Article
Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04914-x
- By:
- Publication type:
- Article
Correction to: Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to <sup>14</sup> N hyperfine coupling constants of nitroxide radicals.
- Published in:
- 2021
- By:
- Publication type:
- Correction Notice
Electronic and physical studies for Teflon FEP as a thermal control in low earth orbit reinforced with ZnO and SiO<sub>2</sub> nanoparticles.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04912-z
- By:
- Publication type:
- Article
Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04911-0
- By:
- Publication type:
- Article
Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04910-1
- By:
- Publication type:
- Article
Effect of alloy elements on iridium shear modulus by Ab initio analysis.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04909-8
- By:
- Publication type:
- Article
Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04908-9
- By:
- Publication type:
- Article
Correction to: Simple, reliable, and universal metrics of molecular planarity.
- Published in:
- 2021
- By:
- Publication type:
- Correction Notice
Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04907-w
- By:
- Publication type:
- Article
Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH<sub>3</sub>, H<sub>2</sub>O, and H<sub>2</sub>S) complexes.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04904-z
- By:
- Publication type:
- Article
Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04903-0
- By:
- Publication type:
- Article
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04900-3
- By:
- Publication type:
- Article
A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04906-x
- By:
- Publication type:
- Article
Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04899-7
- By:
- Publication type:
- Article
Quantum chemical study the on interaction between sulfanilamide drug and MgO nanocluster.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04898-8
- By:
- Publication type:
- Article
Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04897-9
- By:
- Publication type:
- Article
Estimation of conjugated C = C bonds effective number and conjugation energy of carotenoids.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04896-w
- By:
- Publication type:
- Article
The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04895-x
- By:
- Publication type:
- Article
CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04893-z
- By:
- Publication type:
- Article
Rise of silicene and its applications in gas sensing.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04892-0
- By:
- Publication type:
- Article
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04886-y
- By:
- Publication type:
- Article
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04885-z
- By:
- Publication type:
- Article
Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04883-1
- By:
- Publication type:
- Article
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04875-1
- By:
- Publication type:
- Article
Thermal strain engineering of mechanical properties in Si-based hybrid sheets via molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04854-6
- By:
- Publication type:
- Article