How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment? von Aoto, Yuri A, de Lima Batista, Ana Paula, Köhn, Andreas, de Oliveira-Filho, Antonio G. S

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Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2Σ+) by H2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix von Han, Shanyu, Oliveira‐Filho, Antonio G. S., Shu, Yinan, Truhlar, Donald G., Guo, Hua

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Protocol for optically pumping AlH to a pure quantum state von Huang, Panpan, Kain, Schuyler, de Oliveira-Filho, Antonio G. S, Odom, Brian C

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Precisely spun super rotors von Antonov, Ivan O., Stollenwerk, Patrick R., Venkataramanababu, Sruthi, de Lima Batista, Ana P., de Oliveira-Filho, Antonio G. S., Odom, Brian C.

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Homogeneous Catalytic CO2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study von Ramos, Vania M, de Oliveira-Filho, Antonio G. S, de Lima Batista, Ana Paula

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Why Could the Nature of Surface Facets Lead to Differences in the Activity and Stability of Cu2O‑Based Electrocatalytic Sensors? von Pastrián, Fabián A. C, da Silva, Anderson G. M, Dourado, André H. B, de Lima Batista, Ana P, de Oliveira-Filho, Antonio G. S, Quiroz, Jhon, de Oliveira, Daniela C, Camargo, Pedro H. C, Córdoba de Torresi, Susana I

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Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface von de Oliveira-Filho, Antonio G. S, Ornellas, Fernando R, Bowman, Joel M

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Formation of the non-classical interhalide anion [ICl] in methyl-bambus[6]uril cavity von Cicolani, Renato S, de Oliveira-Filho, Antonio G. S, de Batista, Ana Paula, Demets, Grégoire Jean-François

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Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach von de Lima Batista, Ana P, de Oliveira-Filho, Antonio G S, Galembeck, Sérgio E

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Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Ran... von de Oliveira-Filho, Antonio G. S, Ornellas, Fernando R, Bowman, Joel M

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Characterization of a Diamond Ground Y-TZP and Reversion of the Tetragonal to Monoclinic Transformation von Candido, L M, Fais, Lmg, Ferreira, E B, Antonio, S G, Pinelli, Lap

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Thermal Rate Constants for the O(3P) + HBr and O(3P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations von de Oliveira-Filho, Antonio G. S, Ornellas, Fernando R, Peterson, Kirk A, Mielke, Steven L

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Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study von de Oliveira Neto, João G., Viana, Jailton R., Lima, Antonio D. da S. G., Lopes, Jardel B. O., Ayala, Alejandro P., Lage, Mateus R., Stoyanov, Stanislav R., dos Santos, Adenilson O., Lang, Rossano

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X-Ray diffraction and mössbauer spectra of nickel ferrite prepared by combustion reaction von RAMALHO, M. A. F, GAMA, L, ANTONIO, S. G, PAIVA-SANTOS, C. O, MIOLA, E. J, KIMINAMI, R. H. G. A, COSTA, A. C. F. M

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Unveiling the potential of scandium complexes for methane C–H bond activation: a computational study von de Lima Batista, Ana Paula, S. de Oliveira-Filho, Antonio G., Braga, Ataualpa A. C.

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Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt von Neto, João G. Oliveira, Viana, Jailton R., Lopes, Jardel B. O., Lima, Antonio D. S. G., Sousa, Marcus L., Lage, Mateus R., Stoyanov, Stanislav R., Lang, Rossano, Santos, Adenilson O.

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The surprising metastability of TeH2 von de Oliveira-Filho, Antonio G S, Ornellas, Fernando R

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Relation between the nature of the surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to meth... von Torquato, Lilian D. Moura, Pastrian, Fabián A.C., Perini, João A. Lima, Irikura, Kallyni, de L. Batista, Ana Paula, de Oliveira-Filho, Antonio G.S., Córdoba de Torresi, Susana I., Zanoni, Maria V. Boldrin

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Computationally Designed 1,2,4-Triazolylidene-Derived N‑Heterocyclic Olefins for CO2 Capture, Activation, and Storage von de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Galembeck, Sérgio Emanuel

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Homogeneous Catalytic CO 2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study von Ramos, Vania M, de Oliveira-Filho, Antonio G S, de Lima Batista, Ana Paula

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