Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 5
Results: 11
CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 379, doi. 10.1002/jcc.26464
- By:
- Publication type:
- Article
Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 358, doi. 10.1002/jcc.26461
- By:
- Publication type:
- Article
Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine (ILE)<sub>N</sub> , 1 ≤ N ≤ 6 , in water solution.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 344, doi. 10.1002/jcc.26460
- By:
- Publication type:
- Article
Orbital energies and nuclear forces in DFT: Interpretation and validation.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 334, doi. 10.1002/jcc.26459
- By:
- Publication type:
- Article
Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 326, doi. 10.1002/jcc.26458
- By:
- Publication type:
- Article
Neutral gold clusters studied by the isothermal Brownian‐type molecular dynamics and metadynamics molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 310, doi. 10.1002/jcc.26457
- By:
- Publication type:
- Article
Variation of the optical properties with size and composition of small, isolated Cd<sub>x</sub>Se<sub>y</sub><sup>+</sup> clusters.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 303, doi. 10.1002/jcc.26456
- By:
- Publication type:
- Article
A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 365, doi. 10.1002/jcc.26455
- By:
- Publication type:
- Article
Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 293, doi. 10.1002/jcc.26454
- By:
- Publication type:
- Article
Protein secondary structure motifs: A kinematic construction.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 271, doi. 10.1002/jcc.26448
- By:
- Publication type:
- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 265, doi. 10.1002/jcc.26242
- Publication type:
- Article