Found: 32
Select item for more details and to access through your institution.
Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3946-2
- By:
- Publication type:
- Article
Predicting protein tertiary structure and its uncertainty analysis via particle swarm sampling.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3956-0
- By:
- Publication type:
- Article
Influence of nanotube section on carboplatin confinement.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3965-z
- By:
- Publication type:
- Article
Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3952-4
- By:
- Publication type:
- Article
An in silico design of bioavailability for kinase inhibitors evaluating the mechanistic rationale in the CYP metabolism of erlotinib.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-018-3917-z
- By:
- Publication type:
- Article
Improving the theoretical description of charge transport in organic crystals.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3953-3
- By:
- Publication type:
- Article
Donor–acceptor symmetric and antisymmetric tunneling matrix elements: a pathway model investigation of protein electron transfer.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3936-4
- By:
- Publication type:
- Article
CO<sub>2</sub> adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3951-5
- By:
- Publication type:
- Article
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3958-y
- By:
- Publication type:
- Article
Insights into DNA polymerase δ's mechanism for accurate DNA replication.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3957-z
- By:
- Publication type:
- Article
Structural study to analyze the DNA-binding properties of DsrC protein from the dsr operon of sulfur-oxidizing bacterium Allochromatium vinosum.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3945-3
- By:
- Publication type:
- Article
Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3943-5
- By:
- Publication type:
- Article
Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3942-6
- By:
- Publication type:
- Article
Study of the Wilcox torsion balance in solution for a Tröger's base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3935-5
- By:
- Publication type:
- Article
Retraction Note to: Theoretical study of the fragmentation of ionized benzophenone.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3977-8
- By:
- Publication type:
- Article
Analysis of two novel 1–4 quinolinone structures with bromine and nitrobenzyl ligands.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3937-3
- By:
- Publication type:
- Article
Effect of aluminum content on detonation velocity and density of emulsion explosives.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3961-3
- By:
- Publication type:
- Article
Spin polarization in graphene nanoribbons functionalized with nitroxide.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3944-4
- By:
- Publication type:
- Article
Atomistic analysis of the thermomechanical properties of Sn–Ag–Cu solder materials at the nanoscale with the MEAM potential.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3939-1
- By:
- Publication type:
- Article
Relationship between photo-physical and electrochemical properties of D-π-A compounds regarding solar cell applications. 1. Substituent type effect in photovoltaic performance.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3955-1
- By:
- Publication type:
- Article
Motion in a crowded environment: the influence of obstacles' size and shape and model of transport.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3968-9
- By:
- Publication type:
- Article
Influences of pressure on structural and electronic properties of four types of HMX.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3947-1
- By:
- Publication type:
- Article
Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO<sub>2</sub> anatase surfaces.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3967-x
- By:
- Publication type:
- Article
Molecular modeling and experimental study of a new peptide-based microextraction fiber for preconcentrating morphine in urine samples.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3925-7
- By:
- Publication type:
- Article
Co-doped triel–pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3960-4
- By:
- Publication type:
- Article
Argo: a data analysis program for quantum chemical calculations.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3975-x
- By:
- Publication type:
- Article
Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3964-0
- By:
- Publication type:
- Article
A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3941-7
- By:
- Publication type:
- Article
Effect of external electric field on C–X ··· π halogen bonds.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3938-2
- By:
- Publication type:
- Article
State-specific electrostatic potential descriptors for estimating solvatochromic effects.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3948-0
- By:
- Publication type:
- Article
Density functional theory study of selective aerobic oxidation of cyclohexane: the roles of acetic acid and cobalt ion.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3949-z
- By:
- Publication type:
- Article
A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3940-8
- By:
- Publication type:
- Article