Looking for Formula Not Shown carbon atoms in diamond: a quantum mechanical study of interacting vacancies (English)
- New search for: Sansone, G.
- New search for: Salustro, S.
- New search for: Noël, Y.
- New search for: Maschio, L.
- New search for: Mackrodt, W. C.
- New search for: Dovesi, R.
- New search for: Sansone, G.
- New search for: Salustro, S.
- New search for: Noël, Y.
- New search for: Maschio, L.
- New search for: Mackrodt, W. C.
- New search for: Dovesi, R.
In:
THEORETICAL CHEMISTRY ACCOUNTS
;
137
, 2
;
1-9
;
2018
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ISSN:
- Article (Journal) / Print
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Title:Looking for Formula Not Shown carbon atoms in diamond: a quantum mechanical study of interacting vacancies
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Contributors:Sansone, G. ( author ) / Salustro, S. ( author ) / Noël, Y. ( author ) / Maschio, L. ( author ) / Mackrodt, W. C. ( author ) / Dovesi, R. ( author )
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Published in:THEORETICAL CHEMISTRY ACCOUNTS ; 137, 2 ; 1-9
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Publisher:
- New search for: Springer Science + Business Media
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Publication date:2018-01-01
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Size:9 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 540
- Further information on Dewey Decimal Classification
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Classification:
DDC: 540 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 137, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Supercell-zone folding transformation for bulk crystals and nanotubesEvarestov, R. A. / Bandura, A. V. / Tupitsyn, I. I. et al. | 2018
- 1
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DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexesYe, Jinting / Wang, Li / Wang, Hongqiang / Pan, Xiumei / Xie, Haiming / Qiu, Yongqing et al. | 2018
- 1
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Tuning the optical and electronic properties of perylene diimides through transversal core extensionCalbo, Joaquín / Doncel-Giménez, Azahara / Aragó, Juan / Ortí, Enrique et al. | 2018
- 1
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Looking for Formula Not Shown carbon atoms in diamond: a quantum mechanical study of interacting vacanciesSansone, G. / Salustro, S. / Noël, Y. / Maschio, L. / Mackrodt, W. C. / Dovesi, R. et al. | 2018
- 1
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Excited state hyperpolarizability of LiAlH4 computed at the FSMRCCSD level and its use for mixed-frequency laserChowdhury, Unmesh Dutta / Bag, Arijit et al. | 2018
- 1
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Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracilDe La Pierre, Marco / Pouchan, Claude et al. | 2018
- 1
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Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effectRérat, Michel / Karamanis, Panaghiotis / Civalleri, Bartolomeo / Maschio, Lorenzo / Lacivita, Valentina / Kirtman, Bernard et al. | 2018
- 1
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The multiconfiguration Spin-Coupled approach for the description of the three-center two-electron chemical bond of some carbenium and nonclassical ionsBarbosa, André G. H. / Henriques, André M. / Monteiro, João G. S. / Fleming, Felipe P. / Esteves, Pierre M. et al. | 2018
- 1
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DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO2 synthesizing of methanolXing, Minmin / Guo, Sibei / Guo, Ling et al. | 2018
- 1
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A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theoryWang, Qungui / Song, Peng / Ma, Fengcai / Sun, Jiaying / Yang, Yanhui / Li, Yuanzuo et al. | 2018
- 1
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Dynamical resonances in reaction scatteringLi, Xueming / Sun, Zhigang et al. | 2018
- 1
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Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotentialSilva, Cleuton de Souza / Custodio, Rogério et al. | 2018
- 1
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Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitalsDesmarais, J. K. / Erba, A. / Dovesi, R. et al. | 2018
- 1
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On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystemsDell’Angelo, David / Hanna, Gabriel et al. | 2018
- 1
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Long-range exchange limit and dispersion in pure silica zeolitesAlbavera-Mata, Angel / Zicovich-Wilson, Claudio M. / Gázquez, José L. / Trickey, S. B. / Vela, Alberto et al. | 2018
- 1
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Dynamical resonances in Formula Not Shown reaction scatteringLi, X. / Sun, Z. et al. | 2018
- 1
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Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: Formula Not Shown electron density as requirement to follow the B, N doping guidelinesOtero, N. s. / Karamanis, P. / Pouchan, C. et al. | 2018
- 1
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Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: electron density as requirement to follow the B, N doping guidelinesOtero, Nicolás / Karamanis, Panaghiotis / Pouchan, Claude et al. | 2018
- 1
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Looking for carbon atoms in diamond: a quantum mechanical study of interacting vacanciesSansone, Giuseppe / Salustro, Simone / Noël, Yves / Maschio, Lorenzo / Mackrodt, William C. / Dovesi, Roberto et al. | 2018