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t2gd orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 24, p. 2048, doi. 10.1002/jcc.27391
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- Publication type:
- Article
The Electronic Structures and Energies of the Lowest Excited States of the N s 0 , N s + , N s − and N s -H Defects in Diamond.
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- Materials (1996-1944), 2023, v. 16, n. 5, p. 1979, doi. 10.3390/ma16051979
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- Publication type:
- Article
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF 3 Perovskite as a Test Case.
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- Materials (1996-1944), 2023, v. 16, n. 4, p. 1532, doi. 10.3390/ma16041532
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- Publication type:
- Article
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.
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- Journal of Computational Chemistry, 2023, v. 44, n. 2, p. 65, doi. 10.1002/jcc.27015
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- Publication type:
- Article
Raman activity of the longitudinal optical phonons of the LiNbO<sub>3</sub> crystal: Experimental determination and quantum mechanical simulation.
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- Journal of Raman Spectroscopy, 2022, v. 53, n. 11, p. 1904, doi. 10.1002/jrs.6426
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- Publication type:
- Article
Strategies for the optimization of the structure of crystalline compounds.
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- Journal of Computational Chemistry, 2022, v. 43, n. 3, p. 184, doi. 10.1002/jcc.26781
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- Publication type:
- Article
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO 3 : An Ab-Initio Quantum Mechanical Treatment.
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- Symmetry (20738994), 2021, v. 13, n. 9, p. 1650, doi. 10.3390/sym13091650
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- Publication type:
- Article
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
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- Journal of Computational Chemistry, 2021, v. 42, n. 12, p. 806, doi. 10.1002/jcc.26500
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- Publication type:
- Article
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra.
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- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1638, doi. 10.1002/jcc.26206
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- Publication type:
- Article
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2380-3
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- Publication type:
- Article
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2375-0
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- 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
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- Publication type:
- Article
Scientific outline of Claudio Zicovich-Wilson.
- Published in:
- 2018
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- Publication type:
- Biography
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
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- Publication type:
- Article
Looking for sp2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2201-8
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- Publication type:
- Article
Comparison between cluster and supercell approaches: the case of defects in diamond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2071-5
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- Publication type:
- Article
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.
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- Journal of Computational Chemistry, 2017, v. 38, n. 5, p. 257, doi. 10.1002/jcc.24687
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- Publication type:
- Article
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy).
- Published in:
- 2017
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- Publication type:
- Editorial
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method.
- Published in:
- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 719, doi. 10.1515/zpch-2015-0701
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- Publication type:
- Article
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1835-7
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- Publication type:
- Article
The electronic states of the neutral vacancy in diamond: a quantum mechanical approach.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1813-0
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- Publication type:
- Article
C RYSTAL14: A program for the ab initio investigation of crystalline solids.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 19, p. 1287, doi. 10.1002/qua.24658
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- Publication type:
- Article
Raman spectrum of NaAlSi<sub>2</sub>O<sub>6</sub> jadeite. A quantum mechanical simulation.
- Published in:
- Journal of Raman Spectroscopy, 2014, v. 45, n. 8, p. 703, doi. 10.1002/jrs.4519
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- Publication type:
- Article
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities.
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- Journal of Raman Spectroscopy, 2014, v. 45, n. 8, p. 710, doi. 10.1002/jrs.4527
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- Publication type:
- Article
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds.
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- Journal of Computational Chemistry, 2013, v. 34, n. 17, p. 1476, doi. 10.1002/jcc.23283
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- Publication type:
- Article
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation.
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- American Mineralogist, 2013, v. 98, p. 966, doi. 10.2138/am.2013.4156
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- Publication type:
- Article
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon.
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- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 346, doi. 10.1002/jcc.23138
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- Publication type:
- Article
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2276, doi. 10.1002/jcc.23072
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- Publication type:
- Article
Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2160, doi. 10.1002/qua.23160
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- Publication type:
- Article
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study.
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- American Mineralogist, 2011, v. 96, n. 11, p. 1787, doi. 10.2138/am.2011.3804
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- Publication type:
- Article
Performance of 12 DFT functionals in the study of crystal systems: Al<sub>2</sub>SiO<sub>5</sub> orthosilicates and Al hydroxides as a case study.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2260, doi. 10.1002/qua.22574
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- Publication type:
- Article
Ab initio periodic study of the conformational behavior of glycine helical homopeptides.
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- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1777, doi. 10.1002/jcc.21468
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- Publication type:
- Article
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.
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- Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 855, doi. 10.1002/jcc.21370
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- Publication type:
- Article
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 406, doi. 10.1002/qua.22301
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- Publication type:
- Article
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.
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- Journal of Computational Chemistry, 2008, v. 29, n. 9, p. 1450, doi. 10.1002/jcc.20905
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- Publication type:
- Article
The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite - an ab initio and hybrid DFT study.
- Published in:
- Physica Status Solidi (B), 2006, v. 243, n. 12, p. 2935, doi. 10.1002/pssb.200642161
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- Publication type:
- Article
Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low‐dimensional magnetic systems.
- Published in:
- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 805, doi. 10.1002/qua.10862
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- Publication type:
- Article
On the role of symmetry in the ab initio hartree-fock linear-combination-of-atomic-orbitals treatment of periodic systems.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1755, doi. 10.1002/qua.560290608
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- Publication type:
- Article
Ab initio Hartree-Fock approach to the study of polymers: Application to polyacetylenes.
- Published in:
- International Journal of Quantum Chemistry, 1984, v. 26, n. 2, p. 197, doi. 10.1002/qua.560260205
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- Publication type:
- Article