CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 379, doi. 10.1002/jcc.26464
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- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 5
Results: 11
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Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 358, doi. 10.1002/jcc.26461
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- Article
3
Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine (ILE)<sub>N</sub> , 1 ≤ N ≤ 6 , in water solution.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 344, doi. 10.1002/jcc.26460
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- Article
4
Orbital energies and nuclear forces in DFT: Interpretation and validation.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 334, doi. 10.1002/jcc.26459
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- Article
5
Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 326, doi. 10.1002/jcc.26458
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- Article
6
Neutral gold clusters studied by the isothermal Brownian‐type molecular dynamics and metadynamics molecular dynamics simulations.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 310, doi. 10.1002/jcc.26457
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- Article
7
Variation of the optical properties with size and composition of small, isolated Cd<sub>x</sub>Se<sub>y</sub><sup>+</sup> clusters.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 303, doi. 10.1002/jcc.26456
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- Article
8
A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 365, doi. 10.1002/jcc.26455
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- Article
9
Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 293, doi. 10.1002/jcc.26454
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- Article
10
Protein secondary structure motifs: A kinematic construction.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 271, doi. 10.1002/jcc.26448
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- Article
11
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 265, doi. 10.1002/jcc.26242
- Publication type:
- Article