Found: 11
Select item for more details and to access through your institution.
Benchmarking density functional theory methods for modelling cationic metal–argon complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02734-z
- By:
- Publication type:
- Article
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02741-0
- By:
- Publication type:
- Article
AgmRhn clusters with m+n≤55.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02736-x
- By:
- Publication type:
- Article
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02743-y
- By:
- Publication type:
- Article
The structure of 1,3-butadiene clusters: Benchmarking the density-functional based tight-binding method and finite temperature properties.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02742-z
- By:
- Publication type:
- Article
Extracting vibrational anharmonicities from short driven molecular dynamics trajectories.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02740-1
- By:
- Publication type:
- Article
Interaction of hydrogen with palladium–copper nanoalloys.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02737-w
- By:
- Publication type:
- Article
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02735-y
- By:
- Publication type:
- Article
Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02732-1
- By:
- Publication type:
- Article
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02733-0
- By:
- Publication type:
- Article
Variational properties of auxiliary density functionals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02731-2
- By:
- Publication type:
- Article