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Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 185, doi. 10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U
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- Article
First-principles calculations of atomic and electronic properties of ZnO nanostructures.
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- Physica Status Solidi (B), 2010, v. 247, n. 10, p. 2581, doi. 10.1002/pssb.201046204
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- Article
N-doped ZnO nanowires: Surface segregation, the effect of hydrogen passivation and applications in spintronics.
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- Physica Status Solidi (B), 2010, v. 247, n. 9, p. 2195, doi. 10.1002/pssb.201046059
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- Article
Shape transition of medium-sized neutral silicon clusters.
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- Physica Status Solidi (B), 2003, v. 240, n. 3, p. 537, doi. 10.1002/pssb.200301886
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- Article
Shape transition of medium-sized neutral silicon clusters.
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- Physica Status Solidi (B), 2003, v. 240, n. 3, p. 463, doi. 10.1002/pssb.200390017
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- Article
Tubular Structures of Siloxenes.
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- Physica Status Solidi (B), 2001, v. 225, n. 2, p. 393, doi. 10.1002/1521-3951(200106)225:2<393::AID-PSSB393>3.0.CO;2-B
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- Article
Resonant Raman Spectroscopy of Organic Semiconductors.
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- Physica Status Solidi (B), 2000, v. 221, n. 1, p. 541, doi. 10.1002/1521-3951(200009)221:1<541::AID-PSSB541>3.0.CO;2-Y
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- Article
Metastability of the Neutral Silicon Vacancy in 4H-SiC.
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- Physica Status Solidi (B), 2000, v. 217, n. 2, p. r1, doi. 10.1002/(SICI)1521-3951(200002)217:2<R1::AID-PSSB99991>3.0.CO;2-3
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- Article
A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules.
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- Physica Status Solidi (B), 2000, v. 217, n. 1, p. 357, doi. 10.1002/(SICI)1521-3951(200001)217:1<357::AID-PSSB357>3.0.CO;2-J
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- Article
Structures, Energetics and Electronic Properties of Complex III-V Semiconductor Systems.
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- Physica Status Solidi (B), 2000, v. 217, n. 1, p. 473, doi. 10.1002/(SICI)1521-3951(200001)217:1<473::AID-PSSB473>3.0.CO;2-N
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- Article
Comparison of Simulation Methods for Organic Molecular Systems: Porphyrin Stacks.
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- Physica Status Solidi (B), 2000, v. 217, n. 1, p. 565, doi. 10.1002/(SICI)1521-3951(200001)217:1<565::AID-PSSB565>3.0.CO;2-F
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- Article
A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology.
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- Physica Status Solidi (B), 2000, v. 217, n. 1, p. 41, doi. 10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO;2-V
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- Article
Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics.
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- European Physical Journal D (EPJ D), 2005, v. 35, n. 3, p. 467, doi. 10.1140/epjd/e2005-00079-7
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- Article
Analytical excited state forces for the time-dependent density-functional tight-binding method.
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- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2589, doi. 10.1002/jcc.20697
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Crystal Field in the Laves Phase Compound PrNi<sub>2</sub>.
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- Physica Status Solidi (B), 1982, v. 111, n. 2, p. 507, doi. 10.1002/pssb.2221110212
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- Article
Magnetic Behaviour of the s-f Two-Band Hubbard Model.
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- Physica Status Solidi (B), 1978, v. 88, n. 2, p. 457, doi. 10.1002/pssb.2220880210
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- Article
A Complete Set of Self-Consistent Charge Density-Functional Tight-Binding Parametrization of Zinc Chalcogenides (ZnX; X=O, S, Se, and Te).
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- Journal of Computational Chemistry, 2012, v. 33, n. 12, p. 1165, doi. 10.1002/jcc.22945
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Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589].
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- Journal of Computational Chemistry, 2012, v. 33, n. 5, p. 593, doi. 10.1002/jcc.22916
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- Article