Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 2
Results: 16
Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2206-3
- By:
- Publication type:
- Article
Tuning the optical and electronic properties of perylene diimides through transversal core extension.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2205-4
- By:
- Publication type:
- Article
DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2204-5
- By:
- Publication type:
- Article
Excited state hyperpolarizability of LiAlH<sub>4</sub> computed at the FSMRCCSD level and its use for mixed-frequency laser.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2203-6
- By:
- Publication type:
- Article
Long-range exchange limit and dispersion in pure silica zeolites.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2202-7
- By:
- Publication type:
- Article
Looking for sp2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2201-8
- By:
- Publication type:
- Article
Generalization of the periodic LCAO approach in the CRYSTAL code to <italic>g</italic>-type orbitals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2200-9
- By:
- Publication type:
- Article
Dynamical resonances in F+H2/HD reaction scattering.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2198-z
- By:
- Publication type:
- Article
DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO<sub>2</sub> synthesizing of methanol.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2196-1
- By:
- Publication type:
- Article
A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2195-2
- By:
- Publication type:
- Article
On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-017-2194-8
- By:
- Publication type:
- Article
The multiconfiguration Spin-Coupled approach for the description of the three-center two-electron chemical bond of some carbenium and nonclassical ions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-017-2193-9
- By:
- Publication type:
- Article
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-017-2191-y
- By:
- Publication type:
- Article
Supercell-zone folding transformation for bulk crystals and nanotubes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-017-2190-z
- By:
- Publication type:
- Article
Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: π electron density as requirement to follow the B, N doping guidelines.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-017-2189-5
- By:
- Publication type:
- Article
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-017-2187-7
- By:
- Publication type:
- Article