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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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- 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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- Article
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2375-0
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- 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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- 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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- Article
The electronic states of the neutral vacancy in diamond: a quantum mechanical approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1813-0
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- Article
Raman spectrum of NaAlSi<sub>2</sub>O<sub>6</sub> jadeite. A quantum mechanical simulation.
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- Journal of Raman Spectroscopy, 2014, v. 45, n. 8, p. 703, doi. 10.1002/jrs.4519
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- Article