Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all‐electron quantum mechanical simulation (English)
- New search for: Meyer, A.
- New search for: Perger, W. F.
- New search for: Demichelis, R.
- New search for: Civalleri, B.
- New search for: Dovesi, R.
- New search for: Meyer, A.
- New search for: Perger, W. F.
- New search for: Demichelis, R.
- New search for: Civalleri, B.
- New search for: Dovesi, R.
In:
International Journal of Quantum Chemistry
;
110
, 12
;
2192-2201
;
2010
- Article (Journal) / Electronic Resource
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Title:Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all‐electron quantum mechanical simulation
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Contributors:Meyer, A. ( author ) / Perger, W. F. ( author ) / Demichelis, R. ( author ) / Civalleri, B. ( author ) / Dovesi, R. ( author )
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Published in:International Journal of Quantum Chemistry ; 110, 12 ; 2192-2201
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2010-10-01
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Size:10 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 12
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.
- 2101
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PrefaceAdamo, Carlo / Chermette, Henry / Loffreda, David et al. | 2010
- 2102
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List of participants| 2010
- 2117
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The Pauli potential from the differential virial theoremNagy, Á. et al. | 2010
- 2121
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Absorption spectra of recently synthesised organic dyes: A TD‐DFT studyJacquemin, Denis / Preat, Julien / Perpète, Eric A. / Adamo, Carlo et al. | 2010
- 2130
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Elongation cutoff technique at Kohn–Sham level of theoryKorchowiec, Jacek / de Silva, Piotr / Makowski, Marcin / Gu, Feng Long / Aoki, Yuriko et al. | 2010
- 2140
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A computational study of the absorption spectra of 1‐substituted phenyl‐3,5‐diphenylformazansTezcan, Habi̇be / Tokay, Nesri̇n et al. | 2010
- 2147
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A UV/VIS spectra investigation of pH‐sensitive dyes using time‐dependent density functional theoryPreat, Julien / Jacquemin, Denis / Perpète, Eric A. et al. | 2010
- 2155
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Which atomic charges are best adapted to describe polyoxometalates?Courcot, Blandine / Bridgeman, Adam J. et al. | 2010
- 2162
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The role of exact‐exchange in the theoretical description of organic‐metal interfacesSala, Fabio Della / Fabiano, Eduardo / Laricchia, Savio / D'Agostino, Stefania / Piacenza, Manuel et al. | 2010
- 2172
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Influence of thermostats on the calculations of heat capacities from Born‐Oppenheimer molecular dynamics simulationsGamboa, Gabriel U. / Vásquez‐Pérez, José M. / Calaminici, Patrizia / Köster, Andreas M. et al. | 2010
- 2179
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Impact of the ionic forms on the UV–Vis spectra 2‐hydroxybenzylamine. A TD‐DFT studyAdrover, Miquel / Frau, Juan / Caldés, Catalina / Vilanova, Bartolomé / Donoso, Josefa / Muñoz, Francisco et al. | 2010
- 2192
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Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all‐electron quantum mechanical simulationMeyer, A. / Perger, W. F. / Demichelis, R. / Civalleri, B. / Dovesi, R. et al. | 2010
- 2202
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Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernelIpatov, Andrey / Heßelmann, Andreas / Görling, Andreas et al. | 2010
- 2221
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Sequence‐dependent proton‐transfer reaction in stacked GC pair III: The influence of proton transfer to conductivityNakanishi, Yasuyuki / Matsui, Toru / Shigeta, Yasuteru / Kitagawa, Yasutaka / Saito, Toru / Kataoka, Yusuke / Kawakami, Takashi / Okumura, Mitsutaka / Yamaguchi, Kizashi et al. | 2010
- 2231
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Interaction of atoms with graphenic‐type surfaces for the chemistry of the interstellar medium: New properties of H dimers on the surfaceTeillet‐Billy, D. / Rougeau, N. / Ivanovskaya, V. V. / Sidis, V. et al. | 2010
- 2237
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Bonding patterns of [Ag2‐alanine]0,± hybrid complexes and the implementation of molecular logic gatesZhang, C.‐G. / Periyasamy, G. / Remacle, F. et al. | 2010
- 2247
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Analytical energy gradients of Coulomb‐attenuated time‐dependent density functional methods for excited statesNguyen, Kiet A. / Day, Paul N. / Pachter, Ruth et al. | 2010
- 2256
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A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT‐based potential energy surface. A theoretical study of Sin and Sin − 1Al clustersMarchal, Rémi / Carbonnière, Philippe / Pouchan, Claude et al. | 2010
- 2260
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Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case studyDemichelis, Raffaella / Civalleri, Bartolomeo / D'Arco, Philippe / Dovesi, Roberto et al. | 2010
- 2274
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The subsystem functional scheme: The Armiento‐Mattsson 2005 (AM05) functional and beyondMattsson, Ann E. / Armiento, Rickard et al. | 2010
- 2283
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A restrictive condition on approximate forms of the kinetic energy functional of the pair density functional theoryHiguchi, M. / Miyasita, M. / Higuchi, K. et al. | 2010
- 2286
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Checking the validity of the vorticity expansion approximation of the current‐density functional theoryHiguchi, Katsuhiko / Miyasita, Mitiyasu / Higuchi, Masahiko et al. | 2010
- 2290
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A DFT study on molecular junction devices with cyclic disulfide anchors: Effect of anchor oxidation on electron transportJang, Yun Hee et al. | 2010
- 2299
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Bias‐exchange metadynamics applied to the study of chemical reactivityBulo, Rosa E. / Van Schoot, Hans / Rohr, Daniel / Michel, Carine et al. | 2010
- 2308
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Semi‐local density functional for the exchange‐correlation energy of electrons in two dimensionsRäsänen, E. / Pittalis, S. / Vilhena, J. G. / Marques, M. A. L. et al. | 2010
- 2315
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Fukui functions for atoms and ions: Polarizability justified approachSzarek, Paweł / Komorowski, Ludwik / Lipiński, Józef et al. | 2010
- 2320
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Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicalsTognetti, Vincent / Cortona, Pietro / Adamo, Carlo et al. | 2010