A computational study of bulk porous two-dimensional polymers related to graphyne von Sánchez-González, A, Dobado, J. A, Torneiro, M

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Chemical Bonding in Hypervalent Molecules Revised. 3. † Application of the Atoms in Molecules Theory to Y3X−CH2 (X = N, P, or As; Y = H or F) and H2X−CH2 (X = O, S, or Se) Ylides... von Dobado, J. A, Martínez-García, Henar, Molina, Sundberg, Markku R

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The role of weak interactions in lignin polymerization von Sánchez-González, Ángel, Martín-Martínez, Francisco J., Dobado, J. A.

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Theoretical Study on the Urea−Hydrogen Peroxide 1:1 Complexes von Dobado, J. A, Molina, José, Portal, Dolores

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Multiple Bonding in Four-Coordinated Titanium(IV) Compounds von Dobado, J. A, Molina, Uggla, Rolf, Sundberg, Markku R

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Regioselective Enzymatic Acylations of Polyhydroxylated Eudesmanes:  Semisynthesis, Theoretical Calculations, and Biotransformation of Cyclic Sulfites von García-Granados, Andrés, Melguizo, Enrique, Parra, Andrés, Simeó, Yolanda, Viseras, Beatriz, Dobado, J. A, Molina, José, Arias, J. M

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Chemical Bonding in Hypervalent Molecules Revised. Application of the Atoms in Molecules Theory to Y3 X and Y3 XZ (Y = H or CH3; X = N, P or As; Z = O or S) Compounds von Dobado, J. A, Martínez-García, Henar, Molina, Sundberg, Markku R

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On the Aromaticity and Meisenheimer Rearrangement of Strained Heterocyclic Amine, Phosphine, and Arsine Oxides von Molina, El-Bergmi, Redouan, Dobado, J. A, Portal, Dolores

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Chemical Bonding in Hypervalent Molecules Revised. Application of the Atoms in Molecules Theory to Y 3 X and Y 3 XZ (Y = H or CH 3 ; X = N, P or As; Z = O or S) Compounds von Dobado, J. A., Martínez-García, Henar, Molina, Sundberg, Markku R.

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Chemical Bonding in Hypervalent Molecules Revised. 2. † Application of the Atoms in Molecules Theory to Y2XZ and Y2XZ2 (Y = H, F, CH3; X = O, S, Se; Z = O, S) Compounds von Dobado, J. A, Martínez-García, Henar, Molina, Sundberg, Markku R

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Theoretical Bonding Description of Alkylidene Chalcogen (O, S, Se) Difluorides (H2CXF2):  Planar versus Bent Conformations von Dobado, J. A, Martínez-García, Henar, Molina

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Ab initio molecular orbital study of the hydrogen peroxide-water complex (HOOH.cntdot..cntdot..cntdot.H2O) von Dobado, J. A, Molina, Jose Molina

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Adenine−Hydrogen Peroxide System:  DFT and MP2 Investigation von Dobado, J. A., Molina, José

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MRCI Calculations of the Ground and Excited State Potential Energy Surfaces of the 2,4-Pentadien-1-iminium Cation von Dobado, J. A, Nonella, M

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Recognizing a triple bond between main group atoms von Molina Molina, José, Dobado, J. A., Heard, George L., Bader, Richard F. W., Sundberg, Markku R.

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CoNTub:  An Algorithm for Connecting Two Arbitrary Carbon Nanotubes von Melchor, Santiago, Dobado, José A

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Causes of energy destabilization in carbon nanotubes with topological defects von Martín-Martínez, Francisco J., Melchor, Santiago, Dobado, José A.

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Ab initio molecular orbital calculation of the hydrogen peroxide dimer: study of basis set superposition error von Dobado, J. A, Molina, Jose Molina

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The structure and molecular mechanics calculations of the cyclic (1 → 2)-β- d-glucan secreted by Rhizobium tropici CIAT 899 von Gil Serrano, Antonio M., Franco-Rodríguez, Guillermo, González-Jiménez, Isabel, Tejero-Mateo, Pilar, Molina, José Molina, Dobado, J.A., Megías, Manuel, Romero, Maria Jesús

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Ab Initio Calculations of the Hydrogen Peroxide-Hydrogen Halide Complexes (HOOH.cntdot..cntdot..cntdot.XH, X = F, Cl) von Dobado, J. A., Molina, Jose Molina

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