ExLibris header image
SFX Logo
Title: Monoligand Zn(II) Complexes:  Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies
Source:

Journal of Chemical Theory and Computation [1549-9618] Rayón, Víctor yr:2008


Collapse list of basic services Basic
Full text
Full text available via American Chemical Society Journals
GO
Document delivery
Request document via Library/Bibliothek GO
Users interested in this article also expressed an interest in the following:
1. Meijer, Evert J. "Understanding hydration of Zn(2 ) in hydrothermal fluids with ab initio molecular dynamics." PCCP. Physical chemistry chemical physics 13.29 (2011): 13305-13309. Link to Full Text for this item Link to SFX for this item
2. "Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations." Liquids 2.3: 243-257. Link to SFX for this item
3. Liu, L. "Acidities of confined water in interlayer space of clay minerals." Geochimica et cosmochimica acta 75.17 (2011): 4978-4986. Link to SFX for this item
4. Churakov, S. "An ab initio molecular dynamics study of hydronium complexation in Na-montmorillonite." Philosophical magazine 90.17-18 (2010): 2459-2474. Link to SFX for this item
5. Yang, Y. "Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction." The journal of physical chemistry. A 111.42 (2007): 10861-10873. Link to Full Text for this item Link to SFX for this item
6. Zeynizadeh, B. "Strongly proton exchanged montmorillonite K10 (H+-Mont) as a solid acid catalyst for highly efficient and environmental benign synthesis of biscoumarins via tandem Knoevenagel–Michael reaction." Polyhedron 168 (2019): 48-56. Link to SFX for this item
7. Liu, X. "Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations." Geochimica et cosmochimica acta 140 (2014): 410-417. Link to SFX for this item
8. Sobolev, O. "Hydration of Na+, Ni2+, and SM3+ in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study." The journal of physical chemistry. C 113.31 (2009): 13801-13812. Link to Full Text for this item Link to SFX for this item
9. Metts, Jonathan G. "First-order feasibility analysis of a space suit radiator concept based on estimation of water mass sublimation using Apollo mission data." Advances in space research 49.1 (2012): 204-212. Link to SFX for this item
10. Oshovsky, Gennady V. "Electronic Selectivity Tuning in Titanium(III)-Catalyzed Acetylene Cross-Dimerization Reactions." Organometallics 30.22 (2011): 6067-6070. Link to Full Text for this item Link to SFX for this item
11. Cai, Z. "Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules." The journal of physical chemistry. A 111.26 (2007): 5743-5750. Link to Full Text for this item Link to SFX for this item
12. Elstner, M. "The SCC-DFTB method and its application to biological systems." Theoretical chemistry accounts 116.1-3 (2006): 316-325. Link to SFX for this item
13. Elstner, M. "SCC-DFTB: What is the proper degree of Self-Consistency?" The journal of physical chemistry. A 111.26 (2007): 5614-5621. Link to Full Text for this item Link to SFX for this item
14. de Pablo, L. "Stability of Na-, K-, and Ca-montmorillonite at high temperatures and pressures: A Monte Carlo simulation." Langmuir 21.23 (2005): 10874-10884. Link to Full Text for this item Link to SFX for this item
15. Yang, S.-Y. Y. "Free energy profiles for monomer capture in grubbs- and SHOP-type olefin polymerization catalysts: A constraint ab initio molecular dynamics study." Journal of computational chemistry 28.2 (2007): 513-518. Link to Full Text for this item Link to SFX for this item
16. Bourg, Ian C. "Modeling the acid-base surface chemistry of montmorillonite." Journal of colloid and interface science 312.2 (2007): 297-310. Link to SFX for this item
17. Riccardi, D. "pK(a) calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols." The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical 109.37 (2005): 17715-17733. Link to Full Text for this item Link to SFX for this item
18. Kamberaj, H. "Multiple scaling replica exchange for the conformational sampling of biomolecules in explicit water." The Journal of chemical physics 127.23 (2008): 234102-234102. Link to Full Text for this item Link to SFX for this item
View More...
View Less...
Select All Clear All

Expand list of advanced services Advanced
A service provided by the Library of the Wissenschaftspark Albert Einstein, Potsdam, Germany.
© 2005 SFX by Ex Libris Inc.