Found: 21
Select item for more details and to access through your institution.
Raman activity of the longitudinal optical phonons of the LiNbO<sub>3</sub> crystal: Experimental determination and quantum mechanical simulation.
- Published in:
- Journal of Raman Spectroscopy, 2022, v. 53, n. 11, p. 1904, doi. 10.1002/jrs.6426
- By:
- Publication type:
- Article
Ferroelectricity in Epitaxial Tetragonal ZrO<sub>2</sub> Thin Films.
- Published in:
- Advanced Electronic Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1002/aelm.202300516
- By:
- Publication type:
- Article
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1835-7
- By:
- Publication type:
- Article
Quantum‐mechanical condensed matter simulations with CRYSTAL.
- Published in:
- WIREs: Computational Molecular Science, 2018, v. 8, n. 4, p. 1, doi. 10.1002/wcms.1360
- By:
- Publication type:
- Article
Generation of Helical States – Breaking of Symmetries, Curie's Principle, and Excited States**.
- Published in:
- ChemPhysChem, 2023, v. 24, n. 12, p. 1, doi. 10.1002/cphc.202200951
- By:
- Publication type:
- Article
Water Adsorption on MgO Surfaces: A Vibrational Analysis.
- Published in:
- Crystals (2073-4352), 2023, v. 13, n. 8, p. 1153, doi. 10.3390/cryst13081153
- By:
- Publication type:
- Article
Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations.
- Published in:
- Journal of Materials Science, 2021, v. 56, n. 13, p. 8014, doi. 10.1007/s10853-021-05793-6
- By:
- Publication type:
- Article
C RYSTAL14: A program for the ab initio investigation of crystalline solids.
- Published in:
- International Journal of Quantum Chemistry, 2014, v. 114, n. 19, p. 1287, doi. 10.1002/qua.24658
- By:
- Publication type:
- Article
Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2160, doi. 10.1002/qua.23160
- By:
- Publication type:
- Article
Von Tieren und Menschen.
- Published in:
- Schweizer Archiv für Tierheilkunde, 2023, v. 165, n. 7/8, p. 403
- By:
- Publication type:
- Article
Die Ferien sind vorbei!
- Published in:
- Schweizer Archiv für Tierheilkunde, 2022, v. 164, n. 9, p. 551
- By:
- Publication type:
- Article
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 9, p. 1450, doi. 10.1002/jcc.20905
- By:
- Publication type:
- Article
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 11, p. 1305
- By:
- Publication type:
- Article
Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 10, p. 1253, doi. 10.1002/(SICI)1096-987X(19970730)18:10<1253::AID-JCC1>3.0.CO;2-M
- By:
- Publication type:
- Article
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02926-1
- By:
- Publication type:
- Article
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2380-3
- By:
- Publication type:
- Article
Scalars, vectors and tensors evolving from slabs to bulk.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2360-7
- 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
Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 4, p. 797, doi. 10.1002/qua.22858
- By:
- Publication type:
- Article
Compton profiles and polarizability as two similar probes of the electronic structure of 14 electron diatomic molecules: An ab initio study.
- Published in:
- International Journal of Quantum Chemistry, 1999, v. 71, n. 1, p. 63, doi. 10.1002/(SICI)1097-461X(1999)71:1<63::AID-QUA7>3.0.CO;2-Q
- By:
- Publication type:
- Article
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1638, doi. 10.1002/jcc.26206
- By:
- Publication type:
- Article