Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes (English)
- New search for: Fischer, Michael
- New search for: Fischer, Michael
- New search for: Evers, Felix O
- New search for: Formalik, Filip
- New search for: Olejniczak, Adam
In:
Theoretical chemistry accounts
;
135
, 12
; 1-19
;
2016
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ISSN:
- Article (Journal) / Print
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Title:Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes
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Contributors:
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Published in:Theoretical chemistry accounts ; 135, 12 ; 1-19
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Publisher:
- New search for: Springer
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Place of publication:Berlin
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Publication date:2016
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Keywords:
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Source:
Table of contents – Volume 135, 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.
- 1
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Mechanistic aspects of the activation of C–H bond in C2H6 by Th atom: bonding analysis and reaction coefficientsWang, Qingqing / Li, Peng / Gao, Tao / Ao, Bingyun et al. | 2016
- 1
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Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limitPansini, F. N. N. / Neto, A. C. / Varandas, A. J. C. et al. | 2016
- 1
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Phosphodiester hydrolysis computed for cluster models of enzymatic active sitesBatebi, Hossein / Imhof, Petra et al. | 2016
- 1
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Study on the structures and properties of praseodymium-doped silicon clusters PrSi n (n = 3–9) and their anions with density functional schemesFeng, Yutong / Yang, Jucai / Liu, Yuming et al. | 2016
- 1
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Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypesFischer, Michael / Evers, Felix O. / Formalik, Filip / Olejniczak, Adam et al. | 2016
- 1
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A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systemsTrujillo, Cristina / Previtali, Viola / Rozas, Isabel et al. | 2016
- 1
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Theoretical investigation on two different mechanisms of fulleropyrrolidine formationKhemiri, Noura / Messaoudi, Sabri / Moussa, Fathi / Abderrabba, Manef / Chermette, Henry et al. | 2016
- 1
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Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamicsGu, Bing / Rassolov, Vitaly / Garashchuk, Sophya et al. | 2016
- 1
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Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated moleculeEgidi, Franco / Trani, Fabio / Ballone, Pietro A. / Barone, Vincenzo / Andreoni, Wanda et al. | 2016
- 1
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Global reaction route mapping of water-catalysed gas phase oxidation of glyoxylic acid with hydroxyl radicalKaur, Gurpreet / Vikas et al. | 2016
- 1
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A priori predictions of molecular density by EFP2-MDGhosh, Manik Kumer / Cho, Soo Gyeong / Choi, Tae Hoon / Choi, Cheol Ho et al. | 2016
- 1
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Functional constructions with specified functional derivativesFinzel, K. / Ayers, Paul W. et al. | 2016
- 1
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Smooth models for the Coulomb potentialGonzález-Espinoza, Cristina E. / Ayers, Paul W. / Karwowski, Jacek / Savin, Andreas et al. | 2016
- 1
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Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energiesCerezo, Javier / Petrone, Alessio / Ferrer, Francisco J. Avila / Donati, Greta / Santoro, Fabrizio / Improta, Roberto / Rega, Nadia et al. | 2016