Grupo de Modelización y Diseño molecular

Grupo de Modelización y Diseño molecular Dpto. Química Orgánica
List of Publications (Articles) 1993 J.A. Dobado and J.M. Molina. "Ab-Initio Molecular-Orbital Calculation of the Hydrogen-Peroxide Dimer - Study of Basis-Set Superposition Error" Journal of Physical Chemistry, 97, 7499-7504, (1993). (reprint request)(533.5Kb) J. Fuentes Mota, E. López Barba, I. Robina, J.M. Molina, D.P. Olea. "Tri-O-Benzoyl-β-L-Rhamnopyranosyl and β-L-Fucopyranosyl Isothiocyanates - Partially Protected β-L-Rhamnopyranosylenamines" Carbohydrate Research, 247, 165-178, (1993). K.R. Kopecky, X. Yu, J. Molina. "Dioxirane Formation in Ozonolysis of E-1,2-Dimethoxy-1,2-Diphenylethene and Z-1,2-Dimethoxy-1,2-Diphenylethene" Canadian Journal of Chemistry, 71, 272-274, (1993). J.M. Molina and A.P. Sanchez. "Structural Studies on Sesquiterpenes (II). Conformational-Analysis on 6-β-Eudesmanes by Molecular Mechanics (MM2) and Theoretical ³J_HH Calculations" Journal of Molecular Structure, 296, 153-162, (1993). J.M.Molina and A.P. Sanchez. "Conformational-Analysis on 6-Eudesmanolides by Molecular Mechanics (MM2) and Theoretical ³J_HHCalculation" Journal of Molecular Structure: THEOCHEM, 280, 121-128, (1993). M.A. Romero, J.M. Salas, M. Quiros, D.J. Williams, and J. Molina. "Cobalt(II) Complexes of 5,7-Dimethyl(1,2,4)-Triazolo-[1,5-a]-Pyrimidine. Spectroscopic Characterization, XRD Study and Antimicrobial Activity" Transition Metal Chemistry, 18, 595-598, (1993). J.A.L. Sastre, J.F.R. Amo, J.M.B. Sanz, J.M. Molina, M.C. Romero Avila, A.S. Tejedor, and D.G. Gonzalez. "Reaction of 2,3-0-Isopropylidene-D-Glyceraldehyde and Some Dialkyl and Diarylthiomethyl Sulfoxides - Stereochemical Aspects" Journal of Carbohydrate Chemistry, 12, 291-308, (1993). J.A.L. Sastre, J.D. Martín Ramos, A.B. Martínez Aragón, J.M. Molina, J.R. Amo, X. Solans. "Chiral Sulfoxides - Synthesis and Characterization of all the Diastereoisomers of (2R)-1-Ethylsulfinyl-1-Ethylthio-2,3- Dihydroxypropane and Derivatives" Journal of Chemical Research (S), 60-61, (1993). A.M.G. Serrano, C. Franco Rodríguez, I. González Jiménez, P. Tejero Mateo, J.M. Molina, J.A. Dobado, M. Megías, and M.J. Romero. "The Structure and Molecular Mechanics Calculations of the Cyclic (1->2)-ßD-Glucan Secreted by Rhizobium-Tropici Ciat 899" Journal of Molecular Structure, 301, 211-226, (1993). (reprint request)(674.5Kb) 1994 A.F. Barrero, M.M. Herrador, J.M. Molina, J.F. Quilez, M. Quiros. "α-Longipinene Derivatives from Santolina-Viscosa - A Conformational-Analysis of the Cycloheptane Ring" Journal of Natural Products, 57, 873-881, (1994). J.A. Dobado, J.M. Molina. "Ab-Initio Calculations of the Hydrogen-Peroxide Hydrogen Halide-Complexes (HOOH···XH, X=F, Cl)" Journal of Physical Chemistry, 98, 7819-7822, (1994). (reprint request)(382.8Kb) J.A. Dobado, J.M. Molina. "Ab initio Molecular-Orbital Study of the Hydrogen Peroxide-Water Complex (HOOH···H₂O)" Journal of Physical Chemistry, 98, 1819-1825, (1994). (reprint request)(601.8Kb) J.A. Dobado, J.M. Molina, M.R. Espinosa. "A Comparative Molecular Mechanics, Semiempirical and Ab-Initio Study of Saturated 5-Membered Rings" Journal of Molecular Structure: THEOCHEM, 109, 205-212, (1994). (reprint request)(397.9Kb) R. El-Bergmi, J.M. Molina. "Theoretical-Study of Anthracycline Antibiotic Analogs -Conformational-Analysis of Different 3,6-Dideoxy-α-L-Hexopyranoses Branched at C3." Journal of Molecular Structure: THEOCHEM, 305, 55-68, (1994). J.M. Molina, A.P. Sanchez, and M.D.P. Olea. "Structural Studies on Sesquiterpenes .3. Conformational-Analysis and Comparison of 6-α-Eudesmanolides and 6-β-Eudesmanolides with 8-α-Eudesmanolides and 8-β-Eudesmanolides" Journal Molecular Structure, 318, 203-210, (1994). J.M. Molina and M.R. Espinosa. "Structural Study of Pyrimidine Nucleoside Analogs. I: Molecular Mechanics and Semiempirical Calculations of 2'-Deoxy-2'-Fluoroarabinofuranosyluracils" Structural Chemistry, 5, 155-164, (1994). J.M. Molina and M.R. Espinosa. "Structural Study of β-D-Arabinofuranosyluracil Derivatives with Known Antiviral Activity .2. Molecular Mechanics and Molecular-Orbital (MNDO, AM1 and PM3) Calculations - A Comparative-Study" Journal of Molecular Structure: THEOCHEM, 305, 35-53, (1994). 1995 A.F. Barrero, J. Molina, J.E. Oltra, J. Altarejos, A. Barragan, A. Lara, M. Segura. "Stereochemistry of 14-Hydroxy-β-Caryophyllene and Related-Compounds" Tetrahedron, 51, 3813-3822, (1995). (reprint request)(455.5Kb) R. El-bergmi, J.M. Molina. "Theoretical-Study of Anthracycline Antibiotic Analogues.II. Conformational-Analysis on Different 2,3,6-Trideoxy-3-Amino-α-L-Hexopyranoses" Journal of Chemical Research (S), 484, (1995). N.V. Khokhryakov, S.S. Savinskii, J.M. Molina. "Phonon-Spectra of Carbon Nanotubes" JETP. Lett. Engl. Tr., 62, 617-620, (1995). J.M. Molina, D.P. Olea, H.H. Baer. "Conformational-Analysis of 3-Deoxy-3-Nitroheptoseptanosides by Molecular Mechanics (MM2) and Theoretical ³J_HH Calculation" Carbohydrate Research, 273, 1-10, (1995). (reprint request)(443.0Kb) J.M. Molina, M.R. Espinosa. "Theoretical-Studies of 5-X-2'-Deoxyuracils with Known Antiviral Activity .2. A Comparison of Molecular Mechanics, AM1, and PM3 Methodologies" Journal of Molecular Structure: THEOCHEM, 333, 111-119, (1995). (reprint request)(531.4Kb) J.M. Molina, M.R. Espinosa. "Theoretical-Studies of 5-X-2'-Deoxyuracils with Known Antiviral Activity - A Comparison of Molecular Mechanics, AM1, and PM3 Semiempirical Molecular-Orbital Calculations" Journal of Molecular Structure: THEOCHEM, 332, 75-83, (1995). (reprint request)(485.6Kb) M.A. Romero, J.M. Salas, M. Quiros, M.P. Sanchez, J. Molina, J. Elbahraoui, R. Faure. "Structural and ab initio studies of Ag-Ag bonding in the silver(I) dimer bis-μ-(5,7-Dimethyl(1,2,4)Triazolo[1,5-a]Pyrimidine)dinitrato disilver(I)" Journal of Molecular Structure, 354, 189-195, (1995). (reprint request)(429.7Kb) M.P. Sanchez, M.A. Romero, J.M. Salas, D.J. Cardenas, J. Molina, M. Quiros. "Molecular-Orbital Study of 8-Azaxanthine Derivatives and Crystal-Structure of 1,3-Dimethyl-8-Azaxanthine Monohydrate" Journal of Molecular Structure, 344, 257-264, (1995). (reprint request)(431.9Kb) 1996 J.M. Molina, S.S. Savinsky, N.V. Khokhriakov. "A Tight-Binding Model for Calculations of Structures and Properties of Graphitic Nanotubes" Journal of Chemical Physics, 104, 4652-4656, (1996). (reprint request)(58.7Kb) J.A.R. Navarro, M.A. Romero, J.M. Salas, M. Quiros, J. Elbahraoui, J. Molina. "Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes -Preparation, Crystal-Structure, NMR-Spectroscopy, and Ab-Initio MO Investigation on the Bonding Nature of the Pt(II)···Pt(II) Interaction in the Model-Compound Pt₂(NHCHN(C(CH₂)(CH₃))₄" Inorganic Chemistry, 35, 7829-7835, (1996). R. El-Bergmi, J.M. Molina "Theoretical Study of Anthracycline Antibiotics Analogues III. Conformational Analysis on different 2,6-dideoxy-2-halo-α-L-hexopyranoses by Molecular Mechanics and Semiempirical Methods." Bioorganic & Medicinal Chemistry, 4, 151-163, (1996). (reprint request)(770.5Kb) 1997 S. Orihuela, M.P. Sanchez, M. Quiros, J.M. Molina, R. Faure. "4,5,6,7-Tetrahydro-5,7-Dioxo-[1,2,4]Triazolo-[1,5-a]Pyrimidine- Characterisation and Theoretical Study." Journal of Molecular Structure, 415, 285-292, (1997). (reprint request)(440.3Kb) R. El-Bergmi, J.M. Molina. "Theoretical Study of Anthracycline Antibiotics Analogues. IV. Conformational Analysis on 2'-Halo-Daunomycin Derivatives by Molecular Mechanics and Semiempirical Methods." Anales de Química, 93, 39-43, (1997). 1998 L.A. Montero, A.M. Esteva, J. Molina, A. Zapardiel, L. Hernández, H.Márquez, A. Acosta "A Theoretical Approach to Analytical Properties of 2,4-Diamino-5-Phenylthiazole in Water Solution. Tautomerism and Dependence on pH" Journal of the American Chemical Society, 120, 12023-12033, (1998). (reprint request)(261.8Kb) J.A. Dobado, H. Martinez-Garcia, J. Molina, M.R. Sundberg "ChemicalBonding in Hypervalent Molecules Revised. Application of the Atoms in Molecules Theory to Y₃X and Y₃XZ (Y=H or CH₃; X=N,P or As; Z=O or S) Compounds." Journal of the American Chemical Society, 120, 8461-8471, (1998). (reprint request)(194.2Kb), {supporting information}(29.4Kb) J.A. Dobado, J. Molina, D. Portal Olea "A Theoretical Study on the Urea-Hydrogen Peroxide 1:1 Complexes." Journal of Physical Chemistry A, 102, 778-784, (1998). (reprint request)(60.0Kb) J.A. Dobado, J. Molina, D. Portal Olea "Ab initio Molecular Study of the Hydrogen Peroxide. Application of Density Functional Methods." Journal of Molecular Structure: THEOCHEM, 433, 181-192, (1998). (reprint request)(742.1Kb) J. Elbahraoui, J. Molina, D. Portal. "Theoretical studies of Ag-Ag closed-shell interaction in the silver(I) dimer bis-mu(5,7-dimethyl[1,2,4]triazolo[1,5-a] pyrimidine) dinitrato disilver(I): a RHF and density functional study" Journal of Physical Chemistry A, 102, 2443-2448, (1998). J. Elbahraoui, J. Molina, D. Portal. "Electronic Structure of Pi-Allyl-Pd(II)Chloride Dimer and Pd₂X₄ (X=Cl,Br,I) Model Systems: A RHF and Density Functional Theory Study" Journal of Molecular Structure: THEOCHEM, 426, 207-215, (1998). (reprint request)(564.8Kb) J.A.R. Navarro, M.A. Romero, J.M. Salas, J. Molina, E.R.T. Tiekink. "Ternary Cu(II) complexes with the versatile 4,7-H-5-methyl-7-oxo-(1,2,4) triazolo (1,5-a) pyrimidine ligand. Justification of coordination modes from MO studies on the ligand" Inorganica Chimica Acta, 274, 53-63, (1998). (reprint request)(808.0Kb) 1999 J.A. Dobado, H. Martínez-García, J. Molina "Theoretical Bonding Description on Alkylidene Chalcogen (O, S, Se) Difluorides (H₂C=XF₂): Planar versus Bent Conformations" Inorganic Chemistry, 38, 6257-6260 (1999). (reprint request)(140.2Kb) Koga T. Matsuyama H. Molina JM. Dehesa JS. "Electron-pair densities of group 2 atoms in their ¹P and ³P terms" The European Physical Journal D, 7, 17-23, (1999). (reprint request)(147.0Kb) M.F. Molina, J.M Bosque-Sendra, N. Nechar, R. El-Bergmi "Complexes of Zn(II) and Cd(II) with 4-(2-pyridylazo)resorcinol sorbed on sephadex QAE: Characterization and theoretical study." Analytica Chimica Acta, 389, 281-290, (1999). (reprint request)(194.7Kb) A.F. Barrero, M.M. Herrador, J.F. Quilez, R. Alvarez-Manzaneda, D. Portal, J.A. Gavin, D.G. Gravalos, M.S.J. Simmonds, W.M. Blaney "Bioactive sesquiterpenes from Sontolina rosmarinifolia subsp. Canescens. A conformational analysis of the germacrane ring." Phytochemistry, 51, 529-541, (1999). (reprint request)(395.7Kb) S.M. Ferrer, J.M. Molina "Theoretical calculations on C₃₀H₁₂ bowl-shaped hydrocarbons: NMR shielding constants, stability and aromaticity." Journal of Computational Chemistry, 20 1412-1421, (1999). (reprint request)(942.0Kb) J. El-Bahraoui, J.A. Dobado, J. Molina "Metal-Metal Closed-Shell Interaction in M₂X₂ ( M = Ag, Cu; X = Cl, Br, I ) and Related Compounds [Ag₂Br₂](PH₃)₃ and [Cu₂Cl₂](PH₃)₂ . An RHF, MP2 and DFT Study ." Journal of Molecular Structure: THEOCHEM, 493, 249-257, (1999). (reprint request)(254.6Kb) M.C. Daza, J.A. Dobado, J. Molina, P. Salvador, M. Duran, J.L. Villaveces "Basis Set Superposition Error-Counterpoise Corrected Potential Energy Surfaces. Application to Hydrogen Peroxide···X (X = F^-, Cl^-, Br^-, Li⁺, Na⁺) Complexes." Journal of Chemical Physics, 110, 11806-11813 (1999). (reprint request)(89.5Kb) J.A. Dobado, J. Molina "Adenine-Hydrogen Peroxide System. DFT and MP2 Investigation." Journal of Physical Chemistry A, 103, 4755-4761, (1999). (reprint request)(99.5Kb) J.A. Dobado, H. Martínez-García, J. Molina, M.R. Sundberg "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." Journal of the American Chemical Society, 121, 3156-3164, (1999). (reprint request)(204.9Kb), {supporting information}(672.5Kb) J.A. Dobado, R. Uggla, M.R. Sundberg, J. Molina "On the Bonding Isomerism in Three-Coordinated Copper(I) Thiocyanates." Journal of the Chemical Society-Dalton Transactions, 489-496, (1999). (reprint request)(170.0Kb) S. Melchor, N.V. Khokhriakov, S.S. Savinskii "Geometry of multi-tube carbon clusters and electronic transmition in nanotube contacts." Molecular Engineering, 8, 315-344, (1999). (reprint request)(1.4Mb) J.A. Segura Carretero, C. Cruces Blanco, S. Fernández Peinado, R. El-Bergmi, A. Fernández Gutiérrez "Fluorimetric determination of procaine in pharmaceutical preparations based in its reaction with fluorescamine". J. Pharm. & Biomed. Anal., 21, 969-974,(1999). (reprint request)(199.0Kb) 2000 J.A. Dobado, H. Martínez-García, J. Molina, M.R. Sundberg "N-O and P-O bond nature in hypervalent compounds. Is Bader analysis basis set and geometry independent?" Quantum Systems in Chemistry and Physics, Vol. 2: Advanced Problems and Complex Systems, Kluwer Academic Publishers: Dordrecht, A. Hernandez-Laguna, J. Maruani, R. McWeeny and S. Wilson (eds.), pp. 337-353 (February, 2000), ISBN 0-7923-5970-4. (reprint request)(2.4Mb) M. Abul-Haj, J.M. Salas, M. Quirós, J. Molina, R. Faure "5-oxoand 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine; characterisation and theoretical study." Journal of Molecular Structure, 519, 165-172,(2000). (reprint request)(187.3Kb) L.A. Montero J. Molina and J. Fabian "Multiple Minima Hypersurfaces of Water Clusters for Calculations of Association Energy" International Journal of Quantum Chemistry, 79, 8-16, (2000). (reprint request)(195.1Kb) R. El-Bergmi, J.A. Dobado, D. Portal, J. Molina "Stabilization in Neutral Bicyclic Sulfoxide Compounds" Journal of Computational Chemistry, 21 322-327 (2000). (reprint request)(421.7Kb) J.A. Dobado, H. Martínez-García, J. Molina, M.R. Sundberg "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." Journal of the American Chemical Society, 122 1144-1149 (2000). (reprint request)(105.8Kb) A. García-Granados, J. Dueñas, J.N. Moliz, A. Parra, F.L. Pérez, J.A. Dobado and J. Molina "Semi-synthesis of Triterpene A-Ring Derivatives from Oleanolic and Maslinic Acids. Theoretical and Experimental ¹³C Chemical Shifts " Journal of Chemical Research (S), 56-57 (2000). (reprint request)(1.0Mb) Journal of Chemical Research (M), 0326-0339 (2000). (reprint request)(37.4Kb) J.A. Dobado, J. Molina, R. Uggla and M.R. Sundberg "Multiple bonding in four-coordinated titanium(IV) compounds" Inorganic Chemistry, 39, 2831-2836 (2000). (reprint request)(122.7Kb) M.C. Daza, J.A. Dobado, J. Molina and J.L. Villaveces "Structure and bonding of H₂O₂···X complexes with (X = NO⁺, CN^-, HCN, HNC, CO)" Physical Chemistry Chemical Physics, 2, 4089-4094 (2000). (reprint request)(392.7Kb) A. García-Granados, J. Dueñas, E. Melguizo, J.N. Moliz, A. Parra, F.L. Pérez, J.A. Dobado and J. Molina "Semisynthesis of Triterpene A-Ring Derivatives from Oleanolic and Maslinic Acids. PartII. Theoretical and Experimental ¹³C Chemical Shifts" Journal of Chemical Research (S), 211-212 (2000). (39.7Kb) (reprint request) Journal of Chemical Research (M), 0653-0670 (2000). (reprint request) J.A. Dobado, S. Grigoleit and J. Molina "Theoretical Characterization of 5-oxo, 7-oxo and 5-oxo-7-amino [1,2,4]-Triazolo[1,5-a]Pyrimidines" Journal of the Chemical Society-Perkin Transactions 2, 1675-1680 (2000). (reprint request)(554.7Kb) J. Molina, R. El Bergmi, J.A. Dobado and D. Portal "On the Aromaticity and Meisenheimer Rearrangement of Strained Heterocyclic Amine, Phosphine and Arsine Oxides" Journal of Organic Chemistry, 65, 8574-8581 (2000). (782.0Kb) (reprint request), {supporting information}(22.8Kb) A. García-Granados, E. Melguizo, A. Parra, Y. Simeó B. Viseras J.A. Dobado, J. Molina and J.M. Arias "Regioselective Enzymatic Acylations of Polyhydroxylated Eudesmanes: Semisynthesis, Theoretical Calculations and Biotransformation of Cyclic Sulfites" Journal of Organic Chemistry, 65, 8214-8223 (2000). (134.9Kb) (reprint request), (282.5Kb) {supporting information} 2001 J. Molina and J.A. Dobado "The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study" Theoretical Chemistry Accounts, 105, 328-337, (2001). (reprint request)(277.3Kb) J. Molina, J.A. Dobado, G.L. Heard, R.F.W. Bader and M.R. Sundberg "Recognizing A Triple Bond Between Main Group Atoms" Theoretical Chemistry Accounts, 105, 365-373, (2001). (reprint request)(239.8Kb) 2002 J. Molina, J.A. Dobado, M.C. Daza and J.L. Villaveces "Structure and bonding of weak hydrogen peroxide complexes" Journal of Molecular Structure: THEOCHEM, 580, 117-126, (2002). (reprint request)(562.2Kb) M. Abul-Haj, M. Quirós, J.M. Salas, J.A. Dobado, J. Molina, M.G. Basallote and M.A. Máez "Structurally different dinuclear copper(II) complexes with the same triazolopyrimidine bridging ligand" European Journal of Inorganic Chemistry, 811-818, (2002). (reprint request)(714.3Kb) J. Molina, J.A. Dobado and S. Melchor " Structural and electronic effects of the interaction of metal cations with benzene" Journal of Molecular Structure (Theochem), 589-590, 337-347 (2002). (reprint request)(242.5Kb) 2003 S. Melchor, J.A. Dobado, J.A. Larsson, J.C. Greer "Bonding of Atomic Phosphorus to Polycyclic Hydrocarbons and Curved Graphitic Surfaces." Journal of the American Chemical Society, 125, 2301-2306 (2003). (reprint request)(193.2Kb) A. García-Granados, P.E. López, E. Melguizo, J.N. Moliz, A. Parra, Y. Simeó J.A. Dobado "Epoxides, Cyclic Sulfites and Sulfate from Natural Pentacyclic Triterpenoids: Theoretical Calculations and Chemical Transformations." Journal of Organic Chemistry, 68, 4833-4844 (2003). (reprint request)(240.0Kb) 2004 J.A. Dobado, N. Benkadour, S. Melchor, D. Portal "Structure and Theoretical NMR Chemical Shifts of Modified Cyclodextrins." Journal of Molecular Structure: THEOCHEM, 672, 127-134 (2004). (reprint request)(121.1Kb) S. Melchor, J.A. Dobado "CoNTub: an algorithm for connecting two arbitrary carbon nanotubes." Journal of Chemical Information and Computer Sciences, 44, 1639-1646 (2004). (reprint request)(255.2Kb), link to CoNTub free software A. Sánchez González, H. Martínez García, S. Melchor, J.A. Dobado "Chemical Bonding to N, P and As in Ylides and their Boron Analogs." Journal of Physical Chemistry A, 108, 9188-9195 (2004). (reprint request)(264.2Kb), {supporting information} (497.0Kb) 2005 I. Vidal, S. Melchor, J.A. Dobado "On the nature of metal-carbon bonding: AIM and ELF analyses of MCH_n (n=1-3) compounds containing early transition metals.." Journal of Physical Chemistry A, 109,7500-7508 (2005). (reprint request)(186Kb), {supporting information} (3.4Mb) 2006 A. Aguirre-Valderrama, J.A. Dobado "Conformational Analysis of Thiosugars. Theoretical NMR Chemical Shifts and ³J_H,H Coupling Constants of 5-Thio-Pyranose Monosaccharides." Journal of Carbohydrate Chemistry, 25, 557-594 (2006). (reprint request), {supporting information} I. Vidal, S. Melchor, I. Alkorta, J. Elguero, M.R. Sundberg, J.A. Dobado "On the Existence of β-Agostic Bonds: Bonding Analyses of Titanium Alkyl Complexes" Organometallics, 25, 5638-5647 (2006). (reprint request), {supporting information}, {Sockwave flash movie of the Electron Localization Function, ELF} 2008 I. Vidal, S. Melchor, J.A. Dobado "Evidences of an Unexpectedly Long C-C bond (>2.7 Å) in 1,3-Metalladiyne Complexes [Cp₂MCCR]₂ (M = Ti, Zr): QTAIM and ELF Analyses" Journal of Physical Chemistry A, 112, 3414-3423 (2008). (reprint request), {supporting information} F.J. Martín-Martínez, S. Melchor, J.A. Dobado "Clar-Kekulé structuring in armchair carbon nanotubes" Organic Letters, 10, 1991-1993 (2008). (reprint request), {supporting information} M.A. Galindo, A. Houlton, W. Clegg, R.W. Harrington, J. Dobado, F. Santoyo-Gonzalez, F. Linares, M.A. Romero and J.A.R. Navarro "Electrochemically and photochemically active Palladium(II) heterotopic metallacalix[3]arenes" Chemical Communications, 3735-3737 (2008). (reprint request), {supporting information} A. Aguirre-Valderrama, J.A. Dobado "CAL3JHH: a Java program to calculate the vicinal coupling constants (³J_H;H) of organic molecules" Journal of Computer-Aided Molecular Design, 22, 907-914 (2008). (reprint request), {supporting information} link to CAL3JHH free software F.G. Calvo-Flores, J.A. Dobado Química sostenible: una alternativa creíble Anales de Química, 104, 2361 (2008). (reprint request) 2009 I. Alkorta, F. Blanco, J. Elguero, J.A. Dobado, S. Melchor Ferrer, I. Vidal "Carbon...Carbon Weak Interactions" Journal of Physical Chemistry A, 113, 8387-8393 (2009). (reprint request) F.G. Calvo-Flores "Sustainable Chemistry Metrics" ChemSusChem, 2, 905 (2009). (reprint request) F.G. Calvo-Flores Parámetros para el análisis de las reacciones en Química Sostenible Anales de Química, 105, 2361 (2009). (reprint request) 2010 H.R. Diéguez, A. Lopez, V. Domingo, J.F. Arteaga, J.A. Dobado, M.M. Herrador, J.F. Quilez del Moral, A.F. Barrero "Weakening C-O Bonds: Ti(III), a New Reagent for Alcohol Deoxygenation and Carbonyl Coupling Olefination" Journal of the American Chemical Society, 132, 254-259 (2010). (reprint request) B. Ritz, H. Heller, A. Myalitsin, A. Kornowski, F.J. Martín-Martínez, S. Melchor, J.A. Dobado, B. Hernandez-Juarez, H. Weller, C. Klinke "Reversible attachment of platinum alloy nanoparticles to non-functionalized carbon nanotubes" ACS Nano, 4, 2438-2444 (2010). (reprint request) F.G. Calvo-Flores, J.A. Dobado "Lignin as renewable raw material" ChemSusChem, 3, 1227-1235 (2010). (reprint request) F.J. Martín-Martinez, S. Melchor, J.A. Dobado "Causes of energy destabilization in carbon nanotubes with topological defects" Theoretical Chemistry Accounts (Published as part of the special issue celebrating theoretical and computational chemistry in Spain.), 128, 445-456, (2010). (reprint request) 2011 E. Tylianakis, G.K. Dimitrakakis, S. Melchor Ferrer, J.A. Dobado, G.E. Froudakis "Porous Nanotube Network: A novel 3-D nanostructured material with enhanced hydrogen storage capacity" Chemical Communications, 47, 2303-2305, (2011). (reprint request) J.A. Dobado, J.C. Gómez-Tamayo, F.G. Calvo-Flores, H. Martínez-García, W. Cardona, B. Weiss-López, O. Ramírez-Rodríguez, H. Pessoa-Mahana, R. Araya-Maturana "NMR assignment in regioisomeric hydroquinones" Magnetic Resonance in Chemistry, 49, 358-365 (2011). (reprint request) C. Pérez Morales, J. Catalan, V. Domingo, J.A. Dobado, J. González Delgado, M.M. Herrador, J.F. Quilez del Moral, A. Barrero "Protecting-Group-Free Synthesis of Chokols" Journal of Organic Chemistry, 76, 2494-2501 (2011). (reprint request) S. Melchor, F.J. Martin-Martinez, J.A. Dobado "CoNTub v2.0 - algorithms for constructing C3-symmetric models of three-nanotube junctions" Journal of Chemical Information and Modeling, 51, 1492-1505 (2011). (reprint request) F.J. Martin-Martinez, S. Melchor, J.A. Dobado "Edge effects, electronic arrangement, and aromaticity patterns on finite-length carbon nanotubes" Physical Chemistry Chemical Physics, PCCP, 13, 12844-12857 (2011). (reprint request) A. Sánchez-González, S. Melchor, J.A. Dobado, B. Silvi, J. Andrés "N, P and As ylides and aza- and arsa-Wittig reactions from topological analyses of electron density" Journal of Physical Chemistry A, 115, 8316-8326 (2011). (reprint request) A.B. Caballero, J.K. Vieth, A. Rodríguez-Diéguez, I. Vidal, J.A. Dobado, J.M. Salas, C. Janiak "Dinuclear Silver(I) Complexes for the Design of Metal-Ligand Networks Based on Triazolopyrimidines" Dalton Transactions, 40, 11845-11855 (2011). (reprint request) 2012 A.B. Caballero, A. Rodríguez-Diéguez, I. Vidal, J.A. Dobado, O. Castillo, L. Lezama, J.M. Salas "Insights on the Binding Ability of a New Adenine Analog: 7-amine-1,2,4-triazolo[1,5-a]pyrimidine. Synthesis and Magnetic Study of the First Copper(II) Complexes" Dalton Transactions, 41, 1755-1764 (2012). (reprint request) 2013 A. Domínguez-Martín, D. Choquesillo-Lazarte, J.A. Dobado, H. Martínez-Garcí, L. Lezama, J.M. González-Pérez, A. Castiñeiras, J. Niclós-Gutiérrez "Structural Consequences of the N7 and C8 Translocation on the Metal Binding Behavior of Adenine" Inorganic Chemistry, 52, 1916-1925 (2013). (reprint request) A. Domínguez-Martín, D. Choquesillo-Lazarte, J.A. Dobado, I. Vidal, L. Lezama, J.M. González-Pérez, A. Castiñeiras, J. Niclós-Gutiérrez "From 7-azaindole to adenine: molecular recognition aspects on mixed-ligand Cu(II) complexes with deaza-adenine ligands" Dalton Transactions, 42, 6119-6130 (2013). (reprint request) F.G. Calvo-Flores, J. Isac "Introducción a la química de los polímeros biodegradables: una experiencia para alumnos de segundo ciclo de la ESO y Bachillerato" Anales de Química, 109, 2361 (2013). (reprint request) A. Sanchez-Navas, O. Lopez-Cruz, N. Velilla, I. Vidal-Daza "Crystal growth of lead carbonates: Influence of the medium and relationship between structure and habit" Journal of crystal growth, 376, 1-10 (2013). (DOI: 10.1016/j.jcrysgro.2013.04.007) 2014 H. Gomez-Machuca, C. Quiroga-Campano, C. Jullian, J.R. de la Fuente, H. Pessoa-Mahana, C.A. Escobar, J.A. Dobado, C. Saitz "Study by fluorescence of calix[4]arenes bearing heterocycles with anions: Highly selective detection of iodide" Journal of inclusion phenomena and macrocyclic chemistry, 80, 369-375 (2014). (DOI: 10.1007/s10847-014-0418-2) M. Molina-Espíritu, R.O. Esquivel, M. Kohout, J.C. Angulo, J.A. Dobado, J.S. Dehesa, S. López Rosa, C. Soriano-Correa "Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride" Journal of Molecular Modeling, 20, 2361 (2014). (DOI: 10.1007/s00894-014-2361-y) (reprint request) E. Tylianakis, G.K. Dimitrakakis, F.J. Martin-Martinez, S. Melchor, J.A. Dobado, E. Klontzas, G.E. Froudakis "Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage" International Journal of Hydrogen Energy, 39, 9825-9829 (2014). (DOI: 10.1016/j.ijhydene.2014.03.011) (reprint request) I. Vidal-Daza, A. Sanchez-Navas "Evidence of a long CC attractive interaction in cerussite mineral: QTAIM and ELF analyses" Journal of crystal growth, 20, 1-7 (2014). (DOI: 10.1007/s00894-014-2425-z) 2016 A. Sánchez-González, J.A. Dobado, M. Torneiro "A computational study of bulk porous two-dimensional polymers related to graphyne" Physical Chemistry Chemical Physics, 18, 21305-21314 (2016). (DOI: 10.1039/C6CP02511K) (reprint request) 2017 A. Sánchez-González, F.J. Martin-Martinez, J.A. Dobado "The role of weak interactions in lignin polymerization" Journal of Molecular Modeling, 23, 80 (2017). (DOI: 10.1007/s00894-017-3257-4) (reprint request) 2018 J.M. Méndez-Arriaga, C.R. Maldonado, J.A. Dobado, M.A. Galindo "Silver(I)-mediated base pairs in DNA sequences containing 7-Deazaguanine/Cytosine: Towards DNA with entirely metallated Watson-Crick base pairs" Chemistry - A European Journal, 24, 4583-4589 (2018). (DOI: 10.1002/chem.201705131) (reprint request) F.G. Calvo-Flores, M.J. Monteagudo-Arrebola, J.A. Dobado, J. Isac-García "Green and Bio-Based Solvent" Topics in Current Chemistry, 376, 18 (2018). (DOI: 10.1007/s41061-018-0191-6) (reprint request) 2019 A. Hernandez-Laguna, C. Perez del Valle, N. Hernandez-Haro, J. Ortega-Castro, D. Muñoz-Santiburcio, I. Vidal-Daza, A. Sanchez-Navas, E. Escamilla-Roa, C.I. Sainz-Diaz "Compressibility of 2M1 muscovite-phlogopite series minerals" Journal of Molecular Modeling, 25, 1-16 (2019). (DOI: 10.1007/s00894-019-4218-x) 2020 F.J. Martin-Martinez, J.A. Dobado, A. Sanchez-Gonzalez, D. López Barreiro, M.J. Buehler "Multiscale Modeling of Lignocellulosic Biomass" Handbook of Materials Modeling: Applications: Current and Emerging Materials (Springer International Publishing), 1627-1648 (2020). (DOI: 10.1007/978-3-319-44680-6_87) M.J. Arroyo, M.M. Erenas, I. de Orbe-Paya, K. Cantrell, J.A. Dobado, P. Ballester, P. Blondeau, A. Salinas-Castillo, L.F. Capitán-Vallvey "Thread based microfluidic platform for urinary creatinine analysis" Sensors and Actuators B: Chemical, 305, 127407 (2020). (DOI: 10.1016/j.snb.2019.127407) A. Domínguez-Martín, S. Galli, J.A. Dobado, A. Pérez-Romero, M.A. Galindo "Comparative Structural Study of Metal-Mediated Base Pairs Formed outside and inside DNA Molecules" Inorganic Chemistry, 59, 9325-9338 (2020). (DOI: 10.1021/acs.inorgchem.0c01210) 2021 F.G. Calvo-Flores, C. Mingorance-Sánchez "Deep Eutectic Solvents and Multicomponent Reactions: Two Convergent Items to Green Chemistry Strategies" ChemistryOpen, 10(8) 815-829 (2021). (DOI: 10.1002/open.202100137) A. Pérez-Romero, A. Domínguez-Martín, S. Galli, N. Santamaría-Díaz, O. Palacios, J.A. Dobado, M. Nyman, M.A. Galindo "Single-stranded DNA as supramolecular template for one-dimensional palladium(II) arrays" Angewandte Chemie International Edition, 133(18), 10177-10182 (2021). (DOI: 10.1002/ange.202015554) 2022 F.G. Calvo-Flores, F.J. Martín-Martínez "Biorefineries: Achievements and challenges for a bio-based economy" Frontiers in Chemistry, 10 (2022). (DOI: 10.3389/fchem.2022.973417) 2023 A. Hernandez-Laguna, I. Vidal-Daza, A. Sanchez-Navas, C.I. Sainz-Diaz "2M1 phlogopite-muscovite series minerals at increasing pressure to 9 GPa. I Atomic volumes and compressibilities" Physics and Chemistry of Minerals, 50, 25 (2023). (DOI: 10.1007/s00269-023-01248-3) I. Vidal-Daza, A. Sanchez-Navas, A. Hernandez-Laguna "Compressional behavior of the aragonite-structure carbonates to 6 GPa" Physics and Chemistry of Minerals, 50, 13 (2023). (DOI: 10.1007/s00269-023-01237-6) 2024 A. Pérez-Romero, Cano-Muñoz, C. López-Chamorro, F. Conejero-Lara, O. Palacios, J.A. Dobado, and M.A. Galindo "Selective Formation of Pd-DNA Hybrids Using Tailored Palladium-Mediated Base Pairs: Towards Heteroleptic Pd-DNA Systems" Angewandte Chemie International Edition, 63, e202400261 (2024). (DOI: 10.1002/anie.202400261) A. Sanchez-Navas, S. Melchor, J. Ortega-Castro, I. Vidal-Daza, A. Castro "A case study of depolymerization in silicates: Melting of quartz and zircon crystallization at high pressure" Chemical Geology, 659, 122142 (2024). (DOI: 10.1016/j.chemgeo.2024.122156) D. York, I. Vidal-Daza, C. Segura, J. Norambuena-Contreras, F.J. Martin-Martinez "Data-driven representative models to accelerate scaled-up atomistic simulations of bitumen and biobased complex fluids" Digital Discovery, 3, 1108-1122 (2024). (DOI: 10.1039/D3DD00245D) A. Bachs-Herrera, I. Vidal-Daza, E.B. Boz, A. Forner-Cuenca, F.J. Martin-Martinez "Understanding the role of nitrogen-doping and surface topology in the binding of Fe (III)/Fe(II) to biobased carbon electrodes" Energy Advances, 3, 1271-1282 (2024). (DOI: 10.1039/D3YA00622K) U. Javornik, A. Pérez-Romero, C. López-Chamorro, R.M. Smith, J.A. Dobado, O. Palacios, M.K. Bera, M. Nyman, J. Plavec, and M.A. Galindo "Unveiling the B-Form Structure of a DNA with Continuous Silver-Modified Watson-Crick Base Pairs" Nature Communications, 15, Article number: 7763 (2024). (DOI: 10.1038/s41467-024-51876-8)
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