Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 10
Results: 10
Features of molecular structure of small non-IPR fullerenes: the two isomers of C<sub>50</sub>.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02675-z
- By:
- Publication type:
- Article
Chemical fixation of CO<sub>2</sub> with propylene oxide catalyzed by Trimethylsulfonium bromide in the presence of HBr: a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02673-1
- By:
- Publication type:
- Article
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02672-2
- By:
- Publication type:
- Article
Mode specificity of a multi-channel reaction prototype: F + CH<sub>3</sub>OH → HF + CH<sub>3</sub>O/CH<sub>2</sub>OH.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02671-3
- By:
- Publication type:
- Article
Theoretical analysis of the influence of C–H⋯O bonds on the NMR constants of uracil in DMSO.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02670-4
- By:
- Publication type:
- Article
Exceptional bifurcated chalcogen bonding interaction between Ph<sub>2</sub>N<sub>2</sub>O<sub>2</sub> and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02669-x
- By:
- Publication type:
- Article
Energy, orbital and structural stacking landscape of a purine homodimer system.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02668-y
- By:
- Publication type:
- Article
Bond orders in metalloporphyrins.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02667-z
- By:
- Publication type:
- Article
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02665-1
- By:
- Publication type:
- Article
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02664-2
- By:
- Publication type:
- Article