Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all‐electron simulation with the CRYSTAL06 program (English)
- New search for: Meyer, A.
- New search for: Pascale, F.
- New search for: Zicovich‐Wilson, C. M.
- New search for: Dovesi, R.
- New search for: Meyer, A.
- New search for: Pascale, F.
- New search for: Zicovich‐Wilson, C. M.
- New search for: Dovesi, R.
In:
International Journal of Quantum Chemistry
;
110
, 2
;
338-351
;
2010
- Article (Journal) / Electronic Resource
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Title:Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all‐electron simulation with the CRYSTAL06 program
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Contributors:Meyer, A. ( author ) / Pascale, F. ( author ) / Zicovich‐Wilson, C. M. ( author ) / Dovesi, R. ( author )
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Published in:International Journal of Quantum Chemistry ; 110, 2 ; 338-351
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2010-02-01
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Size:14 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 110, 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.
- 277
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IntroductionLaganà, Antonio / Polimeno, Antonino et al. | 2010
- 278
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Low‐frequency vibrational modes in blue opsin: A computational studyThirumuruganandham, Saravana Prakash / Urbassek, Herbert M. et al. | 2010
- 284
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Phase behavior of ionic clusters down to nanoscale. A review of recent workRodrigues, Pedro C. R. / Silva Fernandes, Fernando M. S. et al. | 2010
- 293
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Models for the adsorption and self‐assembly of ethanol and 1‐decanethiol on Au(111) surfaces. A comparative study by computer simulationFartaria, Rui P. S. / Freitas, Filomena F. M. / Silva Fernandes, Fernando M. S. et al. | 2010
- 307
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Dihydrogen bonds and blue‐shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with A = Li or Na and T = Be or Mgde Oliveira, Boaz Galdino / Ramos, Mozart Neves et al. | 2010
- 307
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Dihydrogen bonds and blue-shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with ASiegbahn, Per E. M. et al. | 2010
- 317
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Bond‐dissociation using hybrid DFTSiegbahn, Per E. M. / Blomberg, Margareta R. A. et al. | 2010
- 323
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Simplification of the CBS‐QB3 method for predicting gas‐phase deprotonation free energiesCasasnovas, Rodrigo / Frau, Juan / Ortega‐Castro, Joaquín / Salvà, Antoni / Donoso, Josefa / Muñoz, Francisco et al. | 2010
- 331
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Spin crossover in Fe(II) complexes: An ab initio study of ligand σ‐donationDomingo, Alex / Àngels Carvajal, Maria / de Graaf, Coen et al. | 2010
- 338
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Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all‐electron simulation with the CRYSTAL06 programMeyer, A. / Pascale, F. / Zicovich‐Wilson, C. M. / Dovesi, R. et al. | 2010
- 352
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Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculationsZazza, Costantino / Sanna, Nico / Tatoli, Simone / Aschi, Massimiliano / Palma, Amedeo et al. | 2010
- 358
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Microscopic branching processes: The O + O2 reaction and its relaxed potential representationsRampino, Sergio / Skouteris, Dimitris / Laganà, Antonio et al. | 2010
- 368
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Interpretation of the emission fluorescence spectra of two fluoroionophores: DMABN‐Crown4 and DMABN‐Crown5Carlotto, Silvia / Ferrante, Camilla / Polimeno, Antonino / Benzi, Caterina / Barone, Vincenzo et al. | 2010
- 376
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A theoretical study on the LaF3 molecule embedded in argon matrixLanza, Giuseppe et al. | 2010
- 387
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C++ OPPS, a new software for the interpretation of protein dynamics from nuclear magnetic resonance measurementsZerbetto, Mirco / Polimeno, Antonino / Meirovitch, Eva et al. | 2010
- 406
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On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicatesDemichelis, Raffaella / Civalleri, Bartolomeo / Ferrabone, Matteo / Dovesi, Roberto et al. | 2010
- 416
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Ab initio quantum‐mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 Uvarovite garnetValenzano, L. / Pascale, F. / Ferrero, M. / Dovesi, R. et al. | 2010
- 422
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Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2Faginas‐Lago, Noelia / Costantini, Alessandro / Huarte‐Larrañaga, Fermín et al. | 2010
- 432
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Approach to potential energy surfaces by neural networks. A review of recent workLatino, Diogo A. R. S. / Fartaria, Rui P. S. / Freitas, Filomena F. M. / Aires‐De‐Sousa, João / Silva Fernandes, Fernando M. S. et al. | 2010
- 446
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A priori molecular virtual reality on EGEE gridLaganà, Antonio / Gervasi, Osvaldo et al. | 2010
- 454
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Classes of admissible exchange‐correlation density functionals for pure spin and angular momentum statesTchougréeff, A. L. / Ángyán, J. G. et al. | 2010
- 476
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Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectraSantoro, Fabrizio / Barone, Vincenzo et al. | 2010