Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 5
Results: 22
A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04368-7
- By:
- Publication type:
- Article
Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4349-0
- By:
- Publication type:
- Article
Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04378-5
- By:
- Publication type:
- Article
Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04377-6
- By:
- Publication type:
- Article
Density functional prediction of non cubic isomers of cubane and nitrated cubanes.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04376-7
- By:
- Publication type:
- Article
Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP).
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04369-6
- By:
- Publication type:
- Article
Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04366-9
- By:
- Publication type:
- Article
The topology impact on hydrogen storage capacity of Sc-decorated ever-increasing porous graphene.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04367-8
- By:
- Publication type:
- Article
Correction to: Characterization of the inhibition mechanism of a tissue factor inhibiting single-chain variable fragment: a combined computational approach.
- Published in:
- 2020
- By:
- Publication type:
- Correction Notice
Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04361-0
- By:
- Publication type:
- Article
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04365-w
- By:
- Publication type:
- Article
Ab initio and NBO studies of methyl internal rotation in 1-methyl-2(1H)-quinolinone: effect of aromatic substitution to 1-methyl-2(1H)-pyridone.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04358-9
- By:
- Publication type:
- Article
Modeling through space magnetic shielding over the tetrafluoroborate (BF4−) and tetrachloroborate (BCl4−) anions.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4351-6
- By:
- Publication type:
- Article
Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04357-w
- By:
- Publication type:
- Article
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04355-y
- By:
- Publication type:
- Article
A density functional theory exploration on the Zn catalyst for acetylene hydration.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04354-z
- By:
- Publication type:
- Article
Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4343-6
- By:
- Publication type:
- Article
Beryllium bonding: insights from the σ- and π-hole analysis.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4348-1
- By:
- Publication type:
- Article
Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4344-5
- By:
- Publication type:
- Article
Assessment of SAPT(DFT) with meta-GGA functionals.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4340-9
- By:
- Publication type:
- Article
Thermal stability and electronic properties of boron nitride nanoflakes.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4321-z
- By:
- Publication type:
- Article
In silico design of peptides as potential ligands to resistin.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4338-3
- By:
- Publication type:
- Article