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Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al).
- Published in:
- Angewandte Chemie, 2010, v. 122, n. 41, p. 7663, doi. 10.1002/ange.201002413
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- Article
The influence of the DFT approach on the structure and relative stability of models for cellulose I allomorphs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1889-6
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- Article
A fundamental connection between symmetry and spatial localization properties of basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 3/4, p. 165, doi. 10.1007/s00214-009-0619-8
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Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 726, doi. 10.1007/s00214-006-0119-z
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- Article
Quantum‐mechanical condensed matter simulations with CRYSTAL.
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- WIREs: Computational Molecular Science, 2018, v. 8, n. 4, p. 1, doi. 10.1002/wcms.1360
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- Article
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 719, doi. 10.1515/zpch-2015-0701
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- Article
C RYSTAL14: A program for the ab initio investigation of crystalline solids.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 19, p. 1287, doi. 10.1002/qua.24658
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Special Issue: Mexican Theoretical Physical Chemistry Meetings.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3439, doi. 10.1002/qua.24324
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- Article
Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3543, doi. 10.1002/qua.24184
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- Article
Cluster and Periodic Calculations of the Ethene Protonation Reaction Catalyzed by theta-1 Zeolite: Influence of Method, Model Size, and Structural Constraints.
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- Chemistry - A European Journal, 2001, v. 7, n. 6, p. 1295, doi. 10.1002/1521-3765(20010316)7:6<1295::AID-CHEM1295>3.0.CO;2-S
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Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations.
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- Physica Status Solidi (B), 2011, v. 248, n. 6, p. 1360, doi. 10.1002/pssb.201046429
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On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.
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- Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 855, doi. 10.1002/jcc.21370
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- Article
Long-range exchange limit and dispersion in pure silica zeolites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2202-7
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- Article
Cover Picture: Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations (Chem. Eur. J. 3/2013).
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- Chemistry - A European Journal, 2013, v. 19, n. 3, p. 797, doi. 10.1002/chem.201390004
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- Article
Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations.
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- Chemistry - A European Journal, 2013, v. 19, n. 3, p. 880, doi. 10.1002/chem.201203560
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- Article
Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons.
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- Chemistry - A European Journal, 2010, v. 16, n. 46, p. 13638, doi. 10.1002/chem.201001876
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- Article
Cover Picture: Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons (Chem. Eur. J. 46/2010).
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- Chemistry - A European Journal, 2010, v. 16, n. 46, p. 13553, doi. 10.1002/chem.201090227
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- Article
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study.
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- American Mineralogist, 2011, v. 96, n. 11, p. 1787, doi. 10.2138/am.2011.3804
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- Article
Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al).
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- Angewandte Chemie International Edition, 2010, v. 49, n. 41, p. 7501, doi. 10.1002/anie.201002413
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- Article