Aqueous Solvation of SmI3: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach von Ramirez-Solis, Alejandro, Amaro-Estrada, Jorge Iván, Hernández-Cobos, Jorge, Maron, Laurent

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Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene... von Kirtman, Bernard, Bonness, Sean, Ramirez-Solis, Alejandro, Champagne, Benoit, Matsumoto, Hironori, Sekino, Hideo

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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule von Caffarel, Michel, Giner, Emmanuel, Scemama, Anthony, Ramírez-Solís, Alejandro

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Ammonia Solvation vs Aqueous Solvation of Samarium Diiodide. A Theoretical and Experimental Approach to Understanding Bond Activation Upon Coordination to Sm(II) von Ramírez-Solís, Alejandro, Boekell, Nicholas G, León-Pimentel, César Iván, Saint-Martin, Humberto, Bartulovich, Caroline O, Flowers, Robert A

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On the three lowest spin states of Na13+: Hybrid Density Functional Theory and benchmark CASSCF(12,12)+CASPT2 studies von Alanís‐Manzano, Emiliano Isaías, Ramírez‐Solís, Alejandro

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Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β‑Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies von Romero-Ramírez, Iván Eliezer, Ramírez-Solís, Alejandro, Saint-Martin Posada, Humberto

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Experimental and Theoretical Studies on the Implications of Halide-Dependent Aqueous Solvation of Sm(II) von Ramírez-Solís, Alejandro, Bartulovich, Caroline O, Chciuk, Tesia V, Hernández-Cobos, Jorge, Saint-Martin, Humberto, Maron, Laurent, Anderson, William R, Li, Anna M

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Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl2 and Comparison with SmBr2 and SmI2 von Ramírez-Solís, Alejandro, Bartulovich, Caroline O, León-Pimentel, César Iván, Saint-Martin, Humberto, Anderson, William R

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Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies von Alanís-Manzano, Emiliano Isaías, León-Pimentel, C. I., Maron, Laurent, Ramírez-Solís, Alejandro, Saint-Martin, Humberto

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Hydration of CH3HgOH and CH3HgCl compared to HgCl2, HgClOH, and Hg(OH)(2): A DFT microsolvation cluster approach von Amaro-Estrada, Jorge I., Hernandez-Cobos, Jorge, Saint-Martin, Humberto, Maron, Laurent, Ramirez-Solis, Alejandro

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Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties von Raynaud, Christophe, Maron, Laurent, Jolibois, Franck, Daudey, Jean-Pierre, Esteves, Pierre M., Ramirez-Solis, Alejandro

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Aqueous Solvation of SmI 3 : A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach von Ramirez-Solis, Alejandro, Amaro-Estrada, Jorge Iván, Hernández-Cobos, Jorge, Maron, Laurent

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Nonharmonic vibrational effects in HgClOH: An MP2 Born-Oppenheimer molecular dynamics study von Ramírez-Solís, Alejandro, Maron, Laurent

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Solving the CH_{4}^{-} Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane von Ramírez-Solís, Alejandro, Vigué, Jacques, Hinojosa, Guillermo, Saint-Martin, Humberto

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The Nature of Superacid Electrophilic Species in HF/SbF5:   A Density Functional Theory Study von Esteves, Pierre M, Ramírez-Solís, Alejandro, Mota, Claudio J. A

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Solving the CH 4 − Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane von Ramírez-Solís, Alejandro, Vigué, Jacques, Hinojosa, Guillermo, Saint-Martin, Humberto

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On the structure of the lowest spin states of Li13+. Hybrid DFT vs. benchmark CASSCF-CASPT2 studies von Alanís-Manzano, Emiliano Isaías, Ramírez-Solís, Alejandro

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Scientific outline of Claudio Zicovich-Wilson von Ramírez-Solís, Alejandro, Dovesi, Roberto

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Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg −) + O2(X3Σg −) ⇆ O4 Reaction Using the Electron Pair Localization Function von Scemama, Anthony, Caffarel, Michel, Ramírez-Solís, Alejandro

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Symmetric dissociation of the water molecule with truncation energy error. A benchmark study von Almora-Díaz, César X, Ramírez-Solís, Alejandro, Bunge, Carlos F

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