Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 6
Results: 9
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2470-x
- By:
- Publication type:
- Article
Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2469-3
- By:
- Publication type:
- Article
A partition function for atoms and bonds in molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2468-4
- By:
- Publication type:
- Article
Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2467-5
- By:
- Publication type:
- Article
A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2466-6
- By:
- Publication type:
- Article
The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2465-7
- By:
- Publication type:
- Article
Ab initio investigation of cationic water cluster (H<sub>2</sub>O)<sub>13</sub><sup>+</sup> via particle swarm optimization algorithm.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2464-8
- By:
- Publication type:
- Article
New insights into Fe–H2 and Fe–H- bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2463-9
- By:
- Publication type:
- Article
Microsolvation of lithium–phosphorus double helix: a DFT study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2462-x
- By:
- Publication type:
- Article