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Thermal decomposition of oxygen‐containing Ta3N5${\rm {Ta}}_3{\rm {N}}_5$.
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- Journal of the American Ceramic Society, 2024, v. 107, n. 9, p. 6342, doi. 10.1111/jace.19869
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- Article
Stiffer Bonding of Armchair Edge in Single‐Layer Molybdenum Disulfide Nanoribbons.
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- Advanced Science, 2023, v. 10, n. 30, p. 1, doi. 10.1002/advs.202303477
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- Article
Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF<sub>2</sub>X (X=Br, I) and LaFI<sub>2</sub>.
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- Angewandte Chemie, 2023, v. 135, n. 30, p. 1, doi. 10.1002/ange.202301416
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- Article
Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF<sub>2</sub>X (X=Br, I) and LaFI<sub>2</sub>.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 30, p. 1, doi. 10.1002/anie.202301416
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- Article
Feature Space of XRD Patterns Constructed by an Autoencoder.
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- Advanced Theory & Simulations, 2023, v. 6, n. 2, p. 1, doi. 10.1002/adts.202200613
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- Article
Ab initio molecular dynamics simulation of structural and elastic properties of SiO<sub>2</sub>–P<sub>2</sub>O<sub>5</sub>–Al<sub>2</sub>O<sub>3</sub>–Na<sub>2</sub>O glass.
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- Journal of the American Ceramic Society, 2022, v. 105, n. 11, p. 6604, doi. 10.1111/jace.18614
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- Article
The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure.
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- Advanced Theory & Simulations, 2022, v. 5, n. 3, p. 1, doi. 10.1002/adts.202100364
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- Article
Surface Study of Cu<sub>2</sub>SnS<sub>3</sub> Using First‐Principles Density Functional Theory.
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- Advanced Theory & Simulations, 2021, v. 4, n. 6, p. 1, doi. 10.1002/adts.202000315
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Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine.
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- Advanced Theory & Simulations, 2021, v. 4, n. 5, p. 1, doi. 10.1002/adts.202000301
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- Article
A quantum annealing approach to ionic diffusion in solids.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-86274-3
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- Article
Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn<sub>12</sub>‐Type Alloys.
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- Advanced Theory & Simulations, 2020, v. 3, n. 7, p. 1, doi. 10.1002/adts.202000039
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- Article
Two‐Dimensional Perovskite Oxynitride K<sub>2</sub>LaTa<sub>2</sub>O<sub>6</sub>N with an H<sup>+</sup>/K<sup>+</sup> Exchangeability in Aqueous Solution Forming a Stable Photocatalyst for Visible‐Light H<sub>2</sub> Evolution.
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- Angewandte Chemie, 2020, v. 132, n. 24, p. 9823, doi. 10.1002/ange.202002534
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- Article
Two‐Dimensional Perovskite Oxynitride K<sub>2</sub>LaTa<sub>2</sub>O<sub>6</sub>N with an H<sup>+</sup>/K<sup>+</sup> Exchangeability in Aqueous Solution Forming a Stable Photocatalyst for Visible‐Light H<sub>2</sub> Evolution.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 24, p. 9736, doi. 10.1002/anie.202002534
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- Article
Light Absorption Properties and Electronic Band Structures of Lead‐Vanadium Oxyhalide Apatites Pb<sub>5</sub>(VO<sub>4</sub>)<sub>3</sub>X (X=F, Cl, Br, I).
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- Chemistry - An Asian Journal, 2020, v. 15, n. 4, p. 540, doi. 10.1002/asia.201901692
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- Article
Synthesis, optical properties, and band structures of a series of layered mixed-anion compounds.
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- Journal of Materials Science: Materials in Electronics, 2019, v. 30, n. 18, p. 16827, doi. 10.1007/s10854-019-01380-3
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- Article
High‐Pressure Synthesis of A<sub>2</sub>NiO<sub>2</sub>Ag<sub>2</sub>Se<sub>2</sub> (A=Sr, Ba) with a High‐Spin Ni<sup>2+</sup> in Square‐Planar Coordination.
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- Angewandte Chemie, 2019, v. 131, n. 3, p. 766, doi. 10.1002/ange.201810161
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- Article
High‐Pressure Synthesis of A<sub>2</sub>NiO<sub>2</sub>Ag<sub>2</sub>Se<sub>2</sub> (A=Sr, Ba) with a High‐Spin Ni<sup>2+</sup> in Square‐Planar Coordination.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 3, p. 756, doi. 10.1002/anie.201810161
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- Article
Bandgap reduction of photocatalytic TiO<sub>2</sub> nanotube by Cu doping.
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- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-32130-w
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- Article
Undoped Layered Perovskite Oxynitride Li<sub>2</sub>LaTa<sub>2</sub>O<sub>6</sub>N for Photocatalytic CO<sub>2</sub> Reduction with Visible Light.
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- Angewandte Chemie, 2018, v. 130, n. 27, p. 8286, doi. 10.1002/ange.201803931
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- Article
Undoped Layered Perovskite Oxynitride Li<sub>2</sub>LaTa<sub>2</sub>O<sub>6</sub>N for Photocatalytic CO<sub>2</sub> Reduction with Visible Light.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 27, p. 8154, doi. 10.1002/anie.201803931
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- Article
Host-Guest Interactions of Plumbagin with ß-Cyclodextrin, Dimethyl-ß-Cyclodextrin and Hydroxypropyl-ß-Cyclodextrin: Semi-Empirical Quantum Mechanical PM6 and PM7 Methods.
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- Scientia Pharmaceutica, 2018, v. 86, n. 2, p. 1, doi. 10.3390/scipharm86020020
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Bayesian molecular design with a chemical language model.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 4, p. 379, doi. 10.1007/s10822-016-0008-z
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Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors.
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- Scientific Reports, 2016, p. 29661, doi. 10.1038/srep29661
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GPGPU for orbital function evaluation with a new updating scheme.
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- Journal of Computational Chemistry, 2013, v. 34, n. 2, p. 83, doi. 10.1002/jcc.23106
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A benchmark quantum Monte Carlo study of the ground state chromium dimer.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1243, doi. 10.1002/qua.23113
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Acceleration of a QM/MM-QMC simulation using GPU.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2264, doi. 10.1002/jcc.21809
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Random number generators tested on quantum Monte Carlo simulations.
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- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2186, doi. 10.1002/jcc.21509
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- Article