| Year |
Citation |
Score |
| 2022 |
Martins S, Ma Z, Solans-Monfort X, Sodupe M, Rodriguez-Santiago L, Menéndez E, Pellicer E, Sort J. Enhancing magneto-ionic effects in cobalt oxide films by electrolyte engineering. Nanoscale Horizons. PMID 36437747 DOI: 10.1039/d2nh00340f |
0.739 |
|
| 2021 |
González D, Sodupe M, Rodríguez-Santiago L, Solans-Monfort X. Surface morphology controls water dissociation on hydrated IrO nanoparticles. Nanoscale. 13: 14480-14489. PMID 34473817 DOI: 10.1039/d1nr03592d |
0.77 |
|
| 2020 |
Peccati F, Díaz-Caballero M, Navarro S, Rodríguez-Santiago L, Ventura S, Sodupe M. Atomistic fibrillar architectures of polar prion-inspired heptapeptides. Chemical Science. 11: 13143-13151. PMID 34094496 DOI: 10.1039/d0sc05638c |
0.751 |
|
| 2020 |
Álvarez M, Molina F, Fructos MR, Urbano J, Álvarez E, Sodupe M, Lledós A, Pérez PJ. Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes. Dalton Transactions (Cambridge, England : 2003). PMID 33057511 DOI: 10.1039/D0Dt03198D |
0.405 |
|
| 2020 |
Pantaleone S, Rimola A, Sodupe M. Canonical, deprotonated, or zwitterionic? II. A computational study on amino acid interaction with the TiO(110) rutile surface: comparison with the anatase (101) surface. Physical Chemistry Chemical Physics : Pccp. 22: 16862-16876. PMID 32666992 DOI: 10.1039/D0Cp01429J |
0.313 |
|
| 2019 |
Velle A, Rodriguez-Santiago L, Sodupe M, Sanz Miguel PJ. Enhanced Metallophilicity in Metal-Carbene Systems: Stronger Character of Aurophilic Interactions in Solution. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31729079 DOI: 10.1002/Chem.201904507 |
0.773 |
|
| 2019 |
González D, Heras-Domingo J, Pantaleone S, Rimola A, Rodríguez-Santiago L, Solans-Monfort X, Sodupe M. Water Adsorption on MO (M = Ti, Ru, and Ir) Surfaces. Importance of Octahedral Distortion and Cooperative Effects. Acs Omega. 4: 2989-2999. PMID 31459524 DOI: 10.1021/acsomega.8b03350 |
0.769 |
|
| 2019 |
Rimola A, Sodupe M, Ugliengo P. Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies. Life (Basel, Switzerland). 9. PMID 30658501 DOI: 10.3390/Life9010010 |
0.32 |
|
| 2019 |
González D, Camino B, Heras-Domingo J, Rimola A, Rodríguez-Santiago L, Solans-Monfort X, Sodupe M. BCN-M: A Free Computational Tool for Generating Wulff-like Nanoparticle Models with Controlled Stoichiometry The Journal of Physical Chemistry C. 124: 1227-1237. DOI: 10.1021/Acs.Jpcc.9B10506 |
0.767 |
|
| 2018 |
Del Río MP, Abril P, López JA, Sodupe M, Lledós A, Ciriano MA, Tejel C. Activating a Peroxo Ligand for C-O Bond Formation. Angewandte Chemie (International Ed. in English). PMID 30589172 DOI: 10.1002/Anie.201808840 |
0.388 |
|
| 2018 |
Pantaleone S, Ugliengo P, Sodupe M, Rimola A. When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO (101) Anatase Surface through Periodic DFT-D2 Simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 16292-16301. PMID 30212609 DOI: 10.1002/Chem.201803263 |
0.341 |
|
| 2018 |
Xin Y, Rodríguez-Santiago L, Sodupe M, Alvarez-Larena A, Busque F, Alibés R. Intramolecular Photocycloaddition of 2(5H)-Furanones to Temporarly Tethered Terminal Alkenes as a Stereoselective Source of Enantiomerically Pure Polyfunctionalyzed Cyclobutanes. The Journal of Organic Chemistry. PMID 29461058 DOI: 10.1021/Acs.Joc.8B00088 |
0.776 |
|
| 2018 |
de Brito Sá E, Rimola A, Rodríguez-Santiago L, Sodupe M, Solans-Monfort X. Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism. The Journal of Physical Chemistry. A. 122: 1702-1712. PMID 29338237 DOI: 10.1021/Acs.Jpca.7B11656 |
0.8 |
|
| 2018 |
Rimola A, Fabbiani M, Sodupe M, Ugliengo P, Martra G. How Does Silica Catalyze the Amide Bond Formation under Dry Conditions? Role of Specific Surface Silanol Pairs Acs Catalysis. 8: 4558-4568. DOI: 10.1021/Acscatal.7B03961 |
0.358 |
|
| 2018 |
de Brito Sá É, Rodríguez-Santiago L, Sodupe M, Solans-Monfort X. Influence of Ligands and Oxidation State on the Reactivity of Pentacoordinated Iron Carbenes with Olefins: Metathesis versus Cyclopropanation Organometallics. 37: 1229-1241. DOI: 10.1021/Acs.Organomet.7B00786 |
0.783 |
|
| 2018 |
Heras-Domingo J, Sodupe M, Solans-Monfort X. Interaction between Ruthenium Oxide Surfaces and Water Molecules. Effect of Surface Morphology and Water Coverage The Journal of Physical Chemistry C. 123: 7786-7798. DOI: 10.1021/Acs.Jpcc.8B06438 |
0.307 |
|
| 2018 |
Mena S, Mirats A, Caballero AB, Guirado G, Barrios LA, Teat SJ, Rodriguez-Santiago L, Sodupe M, Gamez P. Cover Feature: Drastic Effect of the Peptide Sequence on the Copper-Binding Properties of Tripeptides and the Electrochemical Behaviour of Their Copper(II) Complexes (Chem. Eur. J. 20/2018) Chemistry - a European Journal. 24: 5002-5002. DOI: 10.1002/Chem.201800963 |
0.319 |
|
| 2017 |
Sodupe M, Guirado G, Gamez P, Rodriguez-Santiago L, Mirats A, Caballero AB, Barrios LA, Teat SJ, Mena S. Drastic effect of the peptide sequence on the copper-binding properties of tripeptides and the electrochemical behaviour of their copper(II) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29194825 DOI: 10.1002/Chem.201704623 |
0.801 |
|
| 2017 |
Mujika JI, Rodríguez-Guerra Pedregal J, Lopez X, Ugalde JM, Rodríguez-Santiago L, Sodupe M, Maréchal JD. Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis. Chemical Science. 8: 5041-5049. PMID 28970891 DOI: 10.1039/C7Sc01296A |
0.793 |
|
| 2017 |
Pantaleone S, Rimola A, Sodupe M. Canonical, Deprotonated, or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface The Journal of Physical Chemistry C. 121: 14156-14165. DOI: 10.1021/Acs.Jpcc.7B03305 |
0.307 |
|
| 2016 |
Yin-Bandur L, Sanz Miguel PJ, Rodríguez-Santiago L, Sodupe M, Berghaus M, Lippert B. Multiple Condensation Reactions Involving Pt(II) /Pd(II) -OH2 , Pt-NH3 , and Cytosine-NH2 Groups: New Twists in Cisplatin-Nucleobase Chemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 13653-68. PMID 27516223 DOI: 10.1002/Chem.201602244 |
0.783 |
|
| 2016 |
Peccati F, Wiśniewska M, Solans-Monfort X, Sodupe M. Computational study on donor-acceptor optical markers for Alzheimer's disease: a game of charge transfer and electron delocalization. Physical Chemistry Chemical Physics : Pccp. 18: 11634-43. PMID 26817795 DOI: 10.1039/C5Cp07274C |
0.325 |
|
| 2016 |
de Brito Sá É, Rodríguez-Santiago L, Sodupe M, Solans-Monfort X. Toward Olefin Metathesis with Iron Carbene Complexes: Benefits of Tridentate σ-Donating Ligands Organometallics. 35: 3914-3923. DOI: 10.1021/Acs.Organomet.6B00641 |
0.786 |
|
| 2016 |
Rimola A, Sodupe M, Ugliengo P. Amide and Peptide Bond Formation: Interplay between Strained Ring Defects and Silanol Groups at Amorphous Silica Surfaces The Journal of Physical Chemistry C. 120: 24817-24826. DOI: 10.1021/Acs.Jpcc.6B07945 |
0.328 |
|
| 2016 |
Peccati F, Solans-Monfort X, Sodupe M. The role of charge transfer in the photophysics of dithiophene-based (NIADs) fluorescent markers for amyloid-β detection Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1934-5 |
0.302 |
|
| 2016 |
Mirats A, Alí-Torres J, Rodríguez-Santiago L, Sodupe M. Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1836-6 |
0.808 |
|
| 2015 |
Mirats A, Alí-Torres J, Rodríguez-Santiago L, Sodupe M, La Penna G. Dioxygen activation in the Cu-amyloid β complex. Physical Chemistry Chemical Physics : Pccp. 17: 27270-4. PMID 26427541 DOI: 10.1039/C5Cp04025F |
0.789 |
|
| 2015 |
Rodríguez-Santiago L, Alí-Torres J, Vidossich P, Sodupe M. Coordination properties of a metal chelator clioquinol to Zn(2+) studied by static DFT and ab initio molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 17: 13582-9. PMID 25939963 DOI: 10.1039/C5Cp01615K |
0.804 |
|
| 2015 |
Rodríguez-Rodríguez C, Telpoukhovskaia MA, Alí-Torres J, Rodríguez-Santiago L, Manso Y, Bailey GA, Hidalgo J, Sodupe M, Orvig C. Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models. Metallomics : Integrated Biometal Science. 7: 83-92. PMID 25325557 DOI: 10.1039/C4Mt00167B |
0.78 |
|
| 2015 |
Navarro-Ruiz J, Martínez-González JÁ, Sodupe M, Ugliengo P, Rimola A. Relevance of silicate surface morphology in interstellar H2formation. Insights from quantum chemical calculations Monthly Notices of the Royal Astronomical Society. 453: 914-924. DOI: 10.1093/Mnras/Stv1628 |
0.307 |
|
| 2015 |
Alí-Torres J, Mirats A, Maréchal J, Rodríguez-Santiago L, Sodupe M. Modeling Cu2+-Aβ complexes from computational approaches Aip Advances. 5: 092402. DOI: 10.1063/1.4921072 |
0.8 |
|
| 2015 |
Rimola A, Ugliengo P, Sodupe M. Strained ring motif at silica surfaces: A quantum mechanical study of their reactivity towards protic molecules Computational and Theoretical Chemistry. 1074: 168-177. DOI: 10.1016/J.Comptc.2015.10.026 |
0.332 |
|
| 2014 |
Navarro-Ruiz J, Sodupe M, Ugliengo P, Rimola A. Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study. Physical Chemistry Chemical Physics : Pccp. 16: 17447-57. PMID 24781059 DOI: 10.1039/C4Cp00819G |
0.334 |
|
| 2014 |
Alí-Torres J, Mirats A, Maréchal JD, Rodríguez-Santiago L, Sodupe M. 3D structures and redox potentials of Cu2+-Aβ(1-16) complexes at different pH: a computational study. The Journal of Physical Chemistry. B. 118: 4840-50. PMID 24738872 DOI: 10.1021/Jp5019718 |
0.807 |
|
| 2014 |
Albertí FM, Rodríguez-Santiago L, Sodupe M, Mirats A, Kaitsiotou H, Sanz Miguel PJ, Lippert B. Mixed adenine/guanine quartets with three trans-a2 Pt(II) (a=NH(3) or MeNH(2)) cross-links: linkage and rotational isomerism, base pairing, and loss of NH(3). Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 3394-407. PMID 24532472 DOI: 10.1002/Chem.201304686 |
0.804 |
|
| 2014 |
Navarro-Ruiz J, Ugliengo P, Rimola A, Sodupe M. B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces. The Journal of Physical Chemistry. A. 118: 5866-75. PMID 24517343 DOI: 10.1021/Jp4118198 |
0.307 |
|
| 2014 |
Telpoukhovskaia MA, Rodríguez-Rodríguez C, Cawthray JF, Scott LE, Page BD, Alí-Torres J, Sodupe M, Bailey GA, Patrick BO, Orvig C. 3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents. Metallomics : Integrated Biometal Science. 6: 249-62. PMID 23999879 DOI: 10.1039/C3Mt00135K |
0.8 |
|
| 2014 |
Paredes-Gil K, Solans-Monfort X, Rodriguez-Santiago L, Sodupe M, Jaque P. DFT Study on the Relative Stabilities of Substituted Ruthenacyclobutane Intermediates Involved in Olefin Cross-Metathesis Reactions and Their Interconversion Pathways Organometallics. 33: 6065-6075. DOI: 10.1021/Om500718A |
0.787 |
|
| 2013 |
Núñez-Zarur F, Solans-Monfort X, Pleixats R, Rodríguez-Santiago L, Sodupe M. DFT study on the recovery of Hoveyda-grubbs-type catalyst precursors in enyne and diene ring-closing metathesis. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14553-65. PMID 24115349 DOI: 10.1002/Chem.201301898 |
0.783 |
|
| 2013 |
Rimola A, Sodupe M. Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature. Physical Chemistry Chemical Physics : Pccp. 15: 13190-8. PMID 23824299 DOI: 10.1039/C3Cp51728D |
0.309 |
|
| 2013 |
Sabate R, Rodriguez-Santiago L, Sodupe M, Saupe SJ, Ventura S. Thioflavin-T excimer formation upon interaction with amyloid fibers. Chemical Communications (Cambridge, England). 49: 5745-7. PMID 23687656 DOI: 10.1039/C3Cc42040J |
0.758 |
|
| 2013 |
Alí-Torres J, Rimola A, Rodríguez-Rodríguez C, Rodríguez-Santiago L, Sodupe M. Insights on the binding of Thioflavin derivative markers to amyloid-like fibril models from quantum chemical calculations. The Journal of Physical Chemistry. B. 117: 6674-80. PMID 23662608 DOI: 10.1021/Jp402807G |
0.789 |
|
| 2013 |
Mignon P, Sodupe M. Structural Behaviors of Cytosine into the Hydrated Interlayer of Na+-Montmorillonite Clay. An ab Initio Molecular Dynamics Study The Journal of Physical Chemistry C. 117: 26179-26189. DOI: 10.1021/Jp4103383 |
0.318 |
|
| 2013 |
Navarro-Ruiz J, Rimola A, Sodupe M. Surface Reaction of Acetylene with H-Terminated Silicon Surfaces. A Theoretical Study from Hybrid DFT-D2 Periodic Simulations The Journal of Physical Chemistry C. 117: 15130-15138. DOI: 10.1021/Jp403970T |
0.332 |
|
| 2013 |
Nuñez-Zarur F, Solans-Monfort X, Rodríguez-Santiago L, Sodupe M. Exo/endo Selectivity of the Ring-Closing Enyne Methathesis Catalyzed by Second Generation Ru-Based Catalysts. Influence of Reactant Substituents Acs Catalysis. 3: 206-218. DOI: 10.1021/Cs300580G |
0.785 |
|
| 2012 |
Musso F, Mignon P, Ugliengo P, Sodupe M. Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 10507-14. PMID 22622867 DOI: 10.1039/C2Cp40756F |
0.304 |
|
| 2012 |
Mignon P, Sodupe M. Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite. Physical Chemistry Chemical Physics : Pccp. 14: 945-54. PMID 22124483 DOI: 10.1039/C1Cp22454A |
0.347 |
|
| 2012 |
Nuñez-Zarur F, Solans-Monfort X, Rodrı́guez-Santiago L, Sodupe M. Differences in the Activation Processes of Phosphine-Containing and Grubbs–Hoveyda-Type Alkene Metathesis Catalysts Organometallics. 31: 4203-4215. DOI: 10.1021/Om300150D |
0.352 |
|
| 2012 |
Nuñez-Zarur F, Poater J, Rodríguez-Santiago L, Solans-Monfort X, Solà M, Sodupe M. On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors Computational and Theoretical Chemistry. 996: 57-67. DOI: 10.1016/J.Comptc.2012.07.015 |
0.799 |
|
| 2011 |
Musso F, Ugliengo P, Sodupe M. Do H-bond features of silica surfaces affect the H2O and NH3 adsorption? Insights from periodic B3LYP calculations. The Journal of Physical Chemistry. A. 115: 11221-8. PMID 21895017 DOI: 10.1021/Jp203988J |
0.335 |
|
| 2011 |
Alí-Torres J, Maréchal JD, Rodríguez-Santiago L, Sodupe M. Three dimensional models of Cu(2+)-Aβ(1-16) complexes from computational approaches. Journal of the American Chemical Society. 133: 15008-14. PMID 21846101 DOI: 10.1021/Ja203407V |
0.8 |
|
| 2011 |
Müller B, Shen WZ, Sanz Miguel PJ, Albertí FM, van der Wijst T, Noguera M, Rodríguez-Santiago L, Sodupe M, Lippert B. Pt(II) coordination to N1 of 9-methylguanine: why it facilitates binding of additional metal ions to the purine ring. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 9970-83. PMID 21766364 DOI: 10.1002/Chem.201101148 |
0.782 |
|
| 2011 |
Rimola A, Alí-Torres J, Rodríguez-Rodríguez C, Poater J, Matito E, Solà M, Sodupe M. Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity. The Journal of Physical Chemistry. A. 115: 12659-66. PMID 21699142 DOI: 10.1021/Jp203465H |
0.82 |
|
| 2011 |
Alí-Torres J, Rodríguez-Santiago L, Sodupe M, Rauk A. Structures and stabilities of Fe2+/3+ complexes relevant to Alzheimer's disease: an ab initio study. The Journal of Physical Chemistry. A. 115: 12523-30. PMID 21678945 DOI: 10.1021/Jp2026626 |
0.791 |
|
| 2011 |
Solans-Monfort X, Fierro JL, Hermosilla L, Sieiro C, Sodupe M, Mas-Ballesté R. O-O bond activation in H2O2 and (CH3)3C-OOH mediated by [Ni(cyclam)(CH3CN)2](ClO4)2: different mechanisms to form the same Ni(III) product? Dalton Transactions (Cambridge, England : 2003). 40: 6868-76. PMID 21633744 DOI: 10.1039/C0Dt01605E |
0.328 |
|
| 2011 |
Nuñez-Zarur F, Solans-Monfort X, Rodríguez-Santiago L, Pleixats R, Sodupe M. Mechanistic insights into ring-closing enyne metathesis with the second-generation Grubbs-Hoveyda catalyst: a DFT study. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 7506-20. PMID 21618621 DOI: 10.1002/Chem.201003410 |
0.792 |
|
| 2011 |
Alí-Torres J, Rodríguez-Santiago L, Sodupe M. Computational calculations of pKa values of imidazole in Cu(II) complexes of biological relevance. Physical Chemistry Chemical Physics : Pccp. 13: 7852-61. PMID 21445432 DOI: 10.1039/C0Cp02319A |
0.81 |
|
| 2011 |
Rodríguez-Rodríguez C, Rimola A, Alí-Torres J, Sodupe M, González-Duarte P. In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases. Journal of Computer-Aided Molecular Design. 25: 21-30. PMID 21061044 DOI: 10.1007/S10822-010-9396-7 |
0.794 |
|
| 2010 |
Rios-Font R, Sodupe M, Rodríguez-Santiago L, Taylor PR. The role of exact exchange in the description of Cu(2+)-(H(2)O)(n) (n = 1-6) complexes by means of DFT methods. The Journal of Physical Chemistry. A. 114: 10857-63. PMID 20849102 DOI: 10.1021/Jp105376S |
0.802 |
|
| 2010 |
Cucarull-González JR, Hernando J, Alibés R, Figueredo M, Font J, Rodríguez-Santiago L, Sodupe M. [2 + 2] Photocycloaddition of 2(5H)-furanone to unsaturated compounds. insights from first principles calculations and transient-absorption measurements. The Journal of Organic Chemistry. 75: 4392-401. PMID 20518511 DOI: 10.1021/Jo100341A |
0.779 |
|
| 2010 |
Solans-Monfort X, Pleixats R, Sodupe M. DFT mechanistic study on diene metathesis catalyzed by Ru-based Grubbs-Hoveyda-type carbenes: the key role of pi-electron density delocalization in the Hoveyda ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 7331-43. PMID 20461831 DOI: 10.1002/Chem.200903525 |
0.372 |
|
| 2010 |
Rimola A, Sodupe M, Ugliengo P. Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach. Physical Chemistry Chemical Physics : Pccp. 12: 5285-94. PMID 20358044 DOI: 10.1039/B923439J |
0.307 |
|
| 2010 |
Rodríguez-Rodríguez C, Rimola A, Rodríguez-Santiago L, Ugliengo P, Alvarez-Larena A, Gutiérrez-de-Terán H, Sodupe M, González-Duarte P. Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level. Chemical Communications (Cambridge, England). 46: 1156-8. PMID 20126745 DOI: 10.1039/B912396B |
0.769 |
|
| 2010 |
Mignon P, Ugliengo P, Sodupe M, Hernandez ER. Ab initio molecular dynamics study of the hydration of Li(+), Na(+) and K(+) in a montmorillonite model. Influence of isomorphic substitution. Physical Chemistry Chemical Physics : Pccp. 12: 688-97. PMID 20066354 DOI: 10.1039/B915689E |
0.324 |
|
| 2010 |
Pérez-Badell Y, Solans-Monfort X, Sodupe M, Montero LA. A DFT periodic study on the interaction between O2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap. Physical Chemistry Chemical Physics : Pccp. 12: 442-52. PMID 20023822 DOI: 10.1039/B914699G |
0.39 |
|
| 2010 |
Solans-Monfort X, Sodupe M, Eckert J. Origin of the Enhanced Interaction of Molecular Hydrogen with Extraframework Cu+ and FeO+ Cations in Zeolite Hosts. A Periodic DFT Study The Journal of Physical Chemistry C. 114: 13926-13934. DOI: 10.1021/Jp104175N |
0.412 |
|
| 2010 |
Musso F, Ugliengo P, Solans-Monfort X, Sodupe M. Periodic DFT Study of Radical Species on Crystalline Silica Surfaces The Journal of Physical Chemistry C. 114: 16430-16438. DOI: 10.1021/Jp103342B |
0.339 |
|
| 2010 |
Rios-Font R, Bertran J, Sodupe M, Rodríguez-Santiago L. On the mechanism of the N-glycosydic bond hydrolysis of 2′-deoxyguanosine: insights from first principles calculations Theoretical Chemistry Accounts. 128: 619-626. DOI: 10.1007/S00214-010-0826-3 |
0.791 |
|
| 2010 |
Bertran J, Oliva A, Rodriguez-Santiago L, Sodupe M. ChemInform Abstract: Potential Energy Profiles of Proton Transfer Processes in Cationic Clusters Cheminform. 31: no-no. DOI: 10.1002/chin.200013292 |
0.56 |
|
| 2010 |
BRANCHADELL V, SODUPE M, ORTUNO RM, OLIVA A, GOMEZ-PARDO D, GUINGANT A, D'ANGELO J. ChemInform Abstract: Diels-Alder Cycloadditions of Electron-Rich, Electron-Deficient, and Push-Pull Dienes with Cyclic Dienophiles: High-Pressure-Induced Reactions and Theoretical Calculations. Cheminform. 22: no-no. DOI: 10.1002/CHIN.199146074 |
0.563 |
|
| 2009 |
Constantino E, Rimola A, Sodupe M, Rodríguez-Santiago L. Coordination of (glycyl)(n)glycine (n = 1-3) to Co+ and Co2+. The Journal of Physical Chemistry. A. 113: 8883-92. PMID 19591502 DOI: 10.1021/Jp901179T |
0.8 |
|
| 2009 |
Rimola A, Ugliengo P, Sodupe M. Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life. International Journal of Molecular Sciences. 10: 746-60. PMID 19399219 DOI: 10.3390/Ijms10030746 |
0.316 |
|
| 2009 |
Güell M, Luis JM, Rodríguez-Santiago L, Sodupe M, Solà M. Structure, bonding, and relative stability of the ground and low-lying electronic states of CuO2. The role of exact exchange. The Journal of Physical Chemistry. A. 113: 1308-17. PMID 19146445 DOI: 10.1021/Jp8031379 |
0.768 |
|
| 2009 |
Rodríguez-Rodríguez C, Sánchez de Groot N, Rimola A, Alvarez-Larena A, Lloveras V, Vidal-Gancedo J, Ventura S, Vendrell J, Sodupe M, González-Duarte P. Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer's disease. Journal of the American Chemical Society. 131: 1436-51. PMID 19133767 DOI: 10.1021/Ja806062G |
0.403 |
|
| 2009 |
Gil A, Sodupe M, Bertran J. Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations. Journal of Computational Chemistry. 30: 1771-84. PMID 19090571 DOI: 10.1002/Jcc.21178 |
0.369 |
|
| 2009 |
Musso F, Sodupe M, Corno M, Ugliengo P. H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study The Journal of Physical Chemistry C. 113: 17876-17884. DOI: 10.1021/Jp905325M |
0.332 |
|
| 2009 |
Mignon P, Ugliengo P, Sodupe M. Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na+-Montmorillonite The Journal of Physical Chemistry C. 113: 13741-13749. DOI: 10.1021/Jp901699Q |
0.323 |
|
| 2009 |
Noguera M, Ríos-Font R, Rodríguez-Santiago L, Solans-Monfort X, Oliva A, Bertran J, Sodupe M. Influence of π-stacking on the N7 and O6 proton affinity of guanine Theoretical Chemistry Accounts. 123: 105-111. DOI: 10.1007/S00214-009-0542-Z |
0.798 |
|
| 2009 |
Branchadell V, Sodupe M, Oliva A, Bertrán J. Contribution of Quantum Chemistry to the Study of Dienes and Polyenes Patai's Chemistry of Functional Groups. 1-23. DOI: 10.1002/9780470682531.Pat0097 |
0.598 |
|
| 2008 |
Noguera M, Bertran J, Sodupe M. Cu2+/+ cation coordination to adenine--thymine base pair. Effects on intermolecular proton-transfer processes. The Journal of Physical Chemistry. B. 112: 4817-25. PMID 18358032 DOI: 10.1021/Jp711982G |
0.417 |
|
| 2008 |
Rimola A, Constantino E, Rodríguez-Santiago L, Sodupe M. Binding properties of Cu(+/2+)-(glycyl)n glycine complexes (n = 1-3). The Journal of Physical Chemistry. A. 112: 3444-53. PMID 18321082 DOI: 10.1021/Jp711189S |
0.809 |
|
| 2008 |
Gil A, Simon S, Sodupe M, Bertrán J. How the site of ionisation influences side-chain fragmentation in histidine radical cation Chemical Physics Letters. 451: 276-281. DOI: 10.1016/J.Cplett.2007.11.098 |
0.323 |
|
| 2007 |
Gil A, Simon S, Rodríguez-Santiago L, Bertrán J, Sodupe M. Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations. Journal of Chemical Theory and Computation. 3: 2210-20. PMID 26636213 DOI: 10.1021/Ct700055P |
0.773 |
|
| 2007 |
Noguera M, Branchadell V, Constantino E, Ríos-Font R, Sodupe M, Rodríguez-Santiago L. On the bonding of first-row transition metal cations to guanine and adenine nucleobases. The Journal of Physical Chemistry. A. 111: 9823-9. PMID 17760432 DOI: 10.1021/Jp073858K |
0.809 |
|
| 2007 |
Rimola A, Sodupe M, Ugliengo P. Aluminosilicate surfaces as promoters for peptide bond formation: an assessment of Bernal's hypothesis by ab initio methods. Journal of the American Chemical Society. 129: 8333-44. PMID 17552521 DOI: 10.1021/Ja070451K |
0.352 |
|
| 2007 |
Rios-Font R, Rodríguez-Santiago L, Bertran J, Sodupe M. Influence of N7 protonation on the mechanism of the N-glycosidic bond hydrolysis in 2'-deoxyguanosine. A theoretical study. The Journal of Physical Chemistry. B. 111: 6071-7. PMID 17477565 DOI: 10.1021/Jp070822J |
0.804 |
|
| 2007 |
Rimola A, Rodríguez-Santiago L, Ugliengo P, Sodupe M. Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations. The Journal of Physical Chemistry. B. 111: 5740-7. PMID 17469869 DOI: 10.1021/Jp071071O |
0.809 |
|
| 2007 |
Gil A, Simon S, Sodupe M, Bertran J. Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain Theoretical Chemistry Accounts. 118: 589-595. DOI: 10.1007/S00214-007-0342-2 |
0.308 |
|
| 2007 |
Noguera M, Sodupe M, Bertrán J. Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair Theoretical Chemistry Accounts. 118: 113-121. DOI: 10.1007/S00214-007-0248-Z |
0.328 |
|
| 2006 |
Rimola A, Rodríguez-Santiago L, Sodupe M. Cation-pi Interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and His amino acids in the gas phase. Insights from first-principles calculations. The Journal of Physical Chemistry. B. 110: 24189-99. PMID 17125391 DOI: 10.1021/Jp064957L |
0.8 |
|
| 2006 |
Rimola A, Sodupe M, Tosoni S, Civalleri B, Ugliengo P. Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 6593-604. PMID 16831002 DOI: 10.1021/La0610203 |
0.342 |
|
| 2006 |
Gil A, Bertran J, Sodupe M. Effects of ionization on N-glycylglycine peptide: influence of intramolecular hydrogen bonds. The Journal of Chemical Physics. 124: 154306. PMID 16674225 DOI: 10.1063/1.2181970 |
0.735 |
|
| 2006 |
Ríos-Font R, Bertran J, Rodríguez-Santiago L, Sodupe M. Effects of ionization, metal cationization and protonation on 2'-deoxyguanosine: changes on sugar puckering and stability of the N-glycosidic bond. The Journal of Physical Chemistry. B. 110: 5767-72. PMID 16539523 DOI: 10.1021/jp056089i |
0.328 |
|
| 2006 |
Rimola A, Tosoni S, Sodupe M, Ugliengo P. Does silica surface catalyse peptide bond formation? New insights from first-principles calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 157-63. PMID 16345117 DOI: 10.1002/Cphc.200500401 |
0.359 |
|
| 2006 |
Noguera M, Blancafort L, Sodupe M, Bertran J. Canonical Watson–Crick base pair interactions in π → π* type triplet states Molecular Physics. 104: 925-931. DOI: 10.1080/00268970500418349 |
0.334 |
|
| 2006 |
Rimola A, Sodupe M, Tortajada J, Rodríguez-Santiago L. Gas phase reactivity of Cu+-aromatic amino acids International Journal of Mass Spectrometry. 257: 60-69. DOI: 10.1016/J.Ijms.2006.06.017 |
0.795 |
|
| 2006 |
Rimola A, Sodupe M, Ros J, Pons J. A Theoretical Study on PdII Complexes Containing Hemilabile Pyrazole-Derived Ligands European Journal of Inorganic Chemistry. 2006: 447-454. DOI: 10.1002/Ejic.200500794 |
0.378 |
|
| 2005 |
Solans-Monfort X, Sodupe M, Mó O, Yañez M, Elguero J. Hydrogen bond vs proton transfer in HZSM5 zeolite. A theoretical study. The Journal of Physical Chemistry. B. 109: 19301-8. PMID 16853493 DOI: 10.1021/Jp051919D |
0.334 |
|
| 2005 |
Solans-Monfort X, Sodupe M, Branchadell V, Sauer J, Orlando R, Ugliengo P. Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations. The Journal of Physical Chemistry. B. 109: 3539-45. PMID 16851391 DOI: 10.1021/Jp045531E |
0.337 |
|
| 2005 |
Poater J, Sodupe M, Bertran * J, Solà * M. Hydrogen bonding and aromaticity in the guanine–cytosine base pair interacting with metal cations (M = Cu+, Ca2+and Cu2+) Molecular Physics. 103: 163-173. DOI: 10.1080/00268920512331316238 |
0.393 |
|
| 2005 |
Constantino E, Rimola A, Rodríguez-Santiago L, Sodupe M. Coordination properties of glycylglycine to Cu+, Ni+ and Co+. Influence of metal cation electronic configuration New Journal of Chemistry. 29: 1585. DOI: 10.1039/B512618E |
0.808 |
|
| 2005 |
Rimola A, Tosoni S, Sodupe M, Ugliengo P. Peptide bond formation activated by the interplay of Lewis and Brønsted catalysts Chemical Physics Letters. 408: 295-301. DOI: 10.1016/J.Cplett.2005.04.056 |
0.319 |
|
| 2004 |
Blancafort L, Bertran J, Sodupe M. Triplet (pi,pi) reactivity of the guanine-cytosine DNA base pair: benign deactivation versus double tautomerization via intermolecular hydrogen transfer. Journal of the American Chemical Society. 126: 12770-1. PMID 15469260 DOI: 10.1021/Ja048230R |
0.71 |
|
| 2004 |
Sponer JE, Sanz Miguel PJ, Rodríguez-Santiago L, Erxleben A, Krumm M, Sodupe M, Sponer J, Lippert B. Metal-mediated deamination of cytosine: experiment and DFT calculations. Angewandte Chemie (International Ed. in English). 43: 5396-9. PMID 15468078 DOI: 10.1002/Anie.200460107 |
0.777 |
|
| 2004 |
Solans-Monfort X, Branchadell V, Sodupe M, Sierka M, Sauer J. Electron hole formation in acidic zeolite catalysts. The Journal of Chemical Physics. 121: 6034-41. PMID 15367032 DOI: 10.1063/1.1781122 |
0.346 |
|
| 2004 |
Poater J, Solà M, Rimola A, Rodríguez-Santiago L, Sodupe M. Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods The Journal of Physical Chemistry A. 108: 6072-6078. DOI: 10.1021/Jp0487657 |
0.776 |
|
| 2004 |
Solans-Monfort X, Branchadell V, Sodupe M, Zicovich-Wilson CM, Gribov E, Spoto G, Busco C, Ugliengo P. Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR The Journal of Physical Chemistry B. 108: 8278-8286. DOI: 10.1021/Jp0486651 |
0.39 |
|
| 2004 |
Gil A, Sodupe M, Bertran J. Unusual hydrogen bonds in [AH3–H3O]+ radical cations (A=C, Si, Ge, Sn and Pb) Chemical Physics Letters. 395: 27-32. DOI: 10.1016/J.Cplett.2004.07.038 |
0.349 |
|
| 2004 |
Noguera M, Sodupe M, Bertr�n J. Effects of protonation on proton-transfer processes in guanine?cytosine Watson?Crick base pairs Theoretical Chemistry Accounts. 112. DOI: 10.1007/S00214-004-0591-2 |
0.317 |
|
| 2004 |
Simon S, Sodupe M, Bertran J. Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis Theoretical Chemistry Accounts. 111: 217-222. DOI: 10.1007/S00214-003-0523-6 |
0.357 |
|
| 2003 |
Gil A, Bertran J, Sodupe M. Gas phase dissociation energies of saturated AHn*+ radical cations and AHn neutrals (A = Li-F, Na-Cl): dehydrogenation, deprotonation, and formation of AHn-2*+ - H2 complexes. Journal of the American Chemical Society. 125: 7461-9. PMID 12797821 DOI: 10.1021/Ja0295927 |
0.727 |
|
| 2003 |
Noguera M, Bertran J, Sodupe M. A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes The Journal of Physical Chemistry A. 108: 333-341. DOI: 10.1021/Jp036573Q |
0.419 |
|
| 2003 |
Rodríguez-Santiago L, Noguera M, Sodupe M, Salpin JY, Tortajada J. Gas Phase Reactivity of Ni+ with Urea. Mass Spectrometry and Theoretical Studies The Journal of Physical Chemistry A. 107: 9865-9874. DOI: 10.1021/Jp036216F |
0.775 |
|
| 2003 |
Solans-Monfort X, Sodupe M, Branchadell V. Spin-forbidden N2O dissociation in Cu–ZSM-5 Chemical Physics Letters. 368: 242-246. DOI: 10.1016/S0009-2614(02)01854-7 |
0.32 |
|
| 2003 |
Constantino E, Solans-Monfort X, Sodupe M, Bertran J. Basic and acidic bifunctional catalysis: application to the tautomeric equilibrium of formamide Chemical Physics. 295: 151-158. DOI: 10.1016/J.Chemphys.2003.08.003 |
0.342 |
|
| 2003 |
Lledós A, Moreno-Mañas M, Sodupe M, Vallribera A, Mata I, Martínez B, Molins E. Bent and Linear Forms of the (μ-Oxo)bis[trichloroferrate(III)] Dianion: An Intermolecular Effect− Structural, Electronic and Magnetic Properties European Journal of Inorganic Chemistry. 2003: 4187-4194. DOI: 10.1002/Ejic.200300336 |
0.313 |
|
| 2002 |
Solans-Monfort X, Bertran J, Branchadell V, Sodupe M. Keto−Enol Isomerization of Acetaldehyde in HZSM5. A Theoretical Study Using the ONIOM2 Method The Journal of Physical Chemistry B. 106: 10220-10226. DOI: 10.1021/Jp026303S |
0.336 |
|
| 2002 |
Simon S, Sodupe M, Bertran J. Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase The Journal of Physical Chemistry A. 106: 5697-5702. DOI: 10.1021/Jp020011+ |
0.306 |
|
| 2002 |
Solans-Monfort X, Branchadell V, Sodupe M. On the NO Decomposition by Cu−ZSM-5 through the ZCu(NO2)(NO) or ZCu(N2O3) Intermediates The Journal of Physical Chemistry B. 106: 1372-1379. DOI: 10.1021/Jp0130620 |
0.304 |
|
| 2001 |
Rodriguez-Santiago L, Sodupe M, Tortajada J. Gas-Phase Reactivity of Ni+ with Glycine Journal of Physical Chemistry A. 105: 5340-5347. DOI: 10.1021/Jp004461I |
0.803 |
|
| 2001 |
Simon S, Bertran J, Sodupe M. Effect of Counterpoise Correction on the Geometries and Vibrational Frequencies of Hydrogen Bonded Systems The Journal of Physical Chemistry A. 105: 4359-4364. DOI: 10.1021/Jp0043930 |
0.309 |
|
| 2001 |
Noguera M, Rodrı́guez-Santiago L, Sodupe M, Bertran J. Protonation of glycine, serine and cysteine. Conformations, proton affinities and intrinsic basicities Journal of Molecular Structure: Theochem. 537: 307-318. DOI: 10.1016/S0166-1280(00)00686-2 |
0.355 |
|
| 2001 |
Rodrı́guez-Santiago L, Vendrell O, Tejero I, Sodupe M, Bertran J. Solvent-assisted catalysis in the enolization of acetaldehyde radical cation Chemical Physics Letters. 334: 112-118. DOI: 10.1016/S0009-2614(00)01458-5 |
0.645 |
|
| 2000 |
Pulkkinen S, Noguera M, Rodríguez-Santiago L, Sodupe M, Bertran J. Gas phase intramolecular proton transfer in cationized glycine and chlorine substituted derivatives (M-Gly, M = Na+, Mg2+, Cu+, Ni+, and Cu2+): existence of Zwitterionic structures? Chemistry (Weinheim An Der Bergstrasse, Germany). 6: 4393-9. PMID 11140970 DOI: 10.1002/1521-3765(20001201)6:23<4393::Aid-Chem4393>3.0.Co;2-H |
0.805 |
|
| 2000 |
Solans-Monfort X, Branchadell V, Sodupe M. Theoretical Study of the Structure of ZCu(NO2)(NO). A Proposed Intermediate in the NOxDecomposition by Cu−ZSM-5 The Journal of Physical Chemistry A. 104: 3225-3230. DOI: 10.1021/Jp993798L |
0.384 |
|
| 2000 |
Rodríguez-Santiago L, Sodupe M, Oliva A, Bertran J. Intramolecular Proton Transfer in Glycine Radical Cation The Journal of Physical Chemistry A. 104: 1256-1261. DOI: 10.1021/Jp992414O |
0.775 |
|
| 1999 |
Bertrán J, Rodríguez-Santiago L, Sodupe M. The Different Nature of Bonding in Cu+-Glycine and Cu2+-Glycine The Journal of Physical Chemistry B. 103: 2310-2317. DOI: 10.1021/Jp984534M |
0.8 |
|
| 1999 |
Sodupe M, Bertran J, Rodríguez-Santiago L, Baerends EJ. Ground State of the (H2O)2+Radical Cation: DFT versus Post-Hartree−Fock Methods The Journal of Physical Chemistry A. 103: 166-170. DOI: 10.1021/Jp983195U |
0.791 |
|
| 1999 |
Rodríguez-Santiago L, Sodupe M, Oliva A, Bertran J. Hydrogen Atom or Proton Transfer in Neutral and Single Positive Ions of Salicylic Acid and Related Compounds Journal of the American Chemical Society. 121: 8882-8890. DOI: 10.1021/Ja990919M |
0.792 |
|
| 1998 |
Rodríguez-Santiago L, Solans-Monfort X, Sodupe M, Branchadell V. Coordination of NO(2) to Cu and Mg in M(NO(2))(2) Complexes. A Theoretical Study. Inorganic Chemistry. 37: 4512-4517. PMID 11670595 DOI: 10.1021/Ic980187J |
0.805 |
|
| 1998 |
Rodríguez-Santiago L, Sodupe M, Branchadell V. Coordination of NO2to Alkaline-Earth Metals. A Theoretical Study The Journal of Physical Chemistry A. 102: 630-635. DOI: 10.1021/Jp972418Y |
0.797 |
|
| 1998 |
Bertran J, Oliva A, Rodríguez-Santiago L, Sodupe M. Single versus Double Proton-Transfer Reactions in Watson−Crick Base Pair Radical Cations. A Theoretical Study Journal of the American Chemical Society. 120: 8159-8167. DOI: 10.1021/Ja9804417 |
0.794 |
|
| 1997 |
Sodupe M, Branchadell V, Rosi M, Bauschlicher CW. Theoretical Study of M+−CO2and OM+CO Systems for First Transition Row Metal Atoms The Journal of Physical Chemistry A. 101: 7854-7859. DOI: 10.1021/Jp9711252 |
0.396 |
|
| 1997 |
Sodupe M, Oliva A, Bertrán J. Theoretical Study of the Ionization of Phenol−Water and Phenol−Ammonia Hydrogen-Bonded Complexes The Journal of Physical Chemistry A. 101: 9142-9151. DOI: 10.1021/Jp970571M |
0.406 |
|
| 1997 |
Sodupe M, Rios R, Branchadell V, Nicholas T, Oliva A, Dannenberg JJ. A Theoretical Study of the Endo/Exo Selectivity of the Diels−Alder Reaction between Cyclopropene and Butadiene Journal of the American Chemical Society. 119: 4232-4238. DOI: 10.1021/Ja9628260 |
0.601 |
|
| 1997 |
Baerends E, Branchadell V, Sodupe M. Atomic reference energies for density functional calculations Chemical Physics Letters. 265: 481-489. DOI: 10.1016/S0009-2614(96)01449-2 |
0.309 |
|
| 1997 |
Sodupe M, Branchadell V, Oliva A, Bertran J. Theoretical study of ScCO2+ International Journal of Quantum Chemistry. 63: 523-528. DOI: 10.1002/(Sici)1097-461X(1997)63:2<523::Aid-Qua21>3.0.Co;2-7 |
0.582 |
|
| 1996 |
Rodríguez‐Santiago L, Sodupe M, Branchadell V. Comparison of density functional and coupled cluster methods in the study of metal–ligand systems: Sc–CO2 and Cu–NO2 The Journal of Chemical Physics. 105: 9966-9971. DOI: 10.1063/1.472828 |
0.321 |
|
| 1996 |
Sodupe M, Branchadell V, Oliva A. Theoretical study of the ScCO2 → OScCO reaction Journal of Molecular Structure: Theochem. 371: 79-84. DOI: 10.1016/S0166-1280(96)04697-0 |
0.629 |
|
| 1995 |
Rodríguez‐Santiago L, Branchadell V, Sodupe M. Theoretical study of the bonding of NO2 to Cu and Ag The Journal of Chemical Physics. 103: 9738-9743. DOI: 10.1063/1.469937 |
0.394 |
|
| 1995 |
Sodupe M, Oliva A, Bertran J. Theoretical Study of the Ionization of the H2S-H2S, PH3-H2S, and ClH-H2S Hydrogen Bonded Molecules Journal of the American Chemical Society. 117: 8416-8421. DOI: 10.1021/Ja00137A015 |
0.597 |
|
| 1995 |
Sodupe M, Branchadell V, Oliva A. On the Bonding in Sc-CO2 The Journal of Physical Chemistry. 99: 8567-8571. DOI: 10.1021/J100021A019 |
0.596 |
|
| 1995 |
Bauschlicher CW, Sodupe M. What is the structure of FeC5H6+? Chemical Physics Letters. 240: 526-532. DOI: 10.1016/0009-2614(95)00553-G |
0.322 |
|
| 1994 |
Sodupe M, Oliva A, Bertran J. Theoretical Study of the Ionization of the H2O-H2O, NH3-H2O, and FH-H2O Hydrogen-Bonded Molecules Journal of the American Chemical Society. 116: 8249-8258. DOI: 10.1021/Ja00097A035 |
0.618 |
|
| 1993 |
Bauschlicher CW, Langhoff SR, Partridge H, Sodupe M. Determination of the structure and bond energies of nickel dioxide and copper dioxide The Journal of Physical Chemistry. 97: 856-859. DOI: 10.1021/J100106A010 |
0.36 |
|
| 1993 |
Sodupe M, Bauschlicher CW. The bonding in the low-lying states of MgO+2 Chemical Physics Letters. 203: 215-219. DOI: 10.1016/0009-2614(93)85390-A |
0.311 |
|
| 1993 |
Sodupe M, Bauschlicher CW. The bonding in FeC5H+5 Chemical Physics Letters. 207: 19-22. DOI: 10.1016/0009-2614(93)85004-8 |
0.334 |
|
| 1992 |
Bauschlicher CW, Partridge H, Sodupe M, Langhoff SR. Theoretical study of the alkaline-earth metal superoxides BeO2 through SrO2 The Journal of Physical Chemistry. 96: 9259-9264. DOI: 10.1021/J100202A036 |
0.375 |
|
| 1992 |
Sodupe M, Bauschlicher CW, Langhoff SR, Partridge H. Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene. [Erratum to document cited in CA116(13):128993g] The Journal of Physical Chemistry. 96: 5670-5670. DOI: 10.1021/J100192A089 |
0.31 |
|
| 1992 |
Sodupe M, Bauschlicher CW, Langhoff SR, Partridge H. Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene The Journal of Physical Chemistry. 96: 2118-2122. DOI: 10.1021/J100184A020 |
0.363 |
|
| 1992 |
Partridge H, Bauschlicher CW, Sodupe M, Langhoff SR. Theoretical determination of the alkali-metal superoxide bond energies Chemical Physics Letters. 195: 200-206. DOI: 10.1016/0009-2614(92)86136-6 |
0.378 |
|
| 1992 |
Bauschlicher CW, Sodupe M, Partridge H, Langhoff SR. Theoretical study of the 2A22B2 separation of the alkali superoxides Chemical Physics Letters. 197: 213-216. DOI: 10.1016/0009-2614(92)85757-2 |
0.317 |
|
| 1992 |
Sodupe M, Bauschlicher CW, Partridge H. A theoretical study of Mg(CO2)+n and Sr(CO2)+n for n = 1 and 2 and Mg2CO+2 Chemical Physics Letters. 192: 185-194. DOI: 10.1016/0009-2614(92)85450-O |
0.318 |
|
| 1991 |
Sodupe M, Bauschlicher CW, Partridge H. The metal‐ligand binding energies for Sr(H2O)+n The Journal of Chemical Physics. 95: 9422-9423. DOI: 10.1063/1.461174 |
0.313 |
|
| 1991 |
Sodupe M, Lluch JM, Oliva A, Illas F, Rubio J. An ab initio study of the collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 The Journal of Chemical Physics. 94: 4352-4355. DOI: 10.1063/1.460622 |
0.609 |
|
| 1991 |
Branchadell V, Sodupe M, Ortuno RM, Oliva A, Gomez-Pardo D, Guingant A, D'Angelo J. Diels-Alder cycloadditions of electron-rich, electron-deficient, and push-pull dienes with cyclic dienophiles: high-pressure-induced reactions and theoretical calculations The Journal of Organic Chemistry. 56: 4135-4141. DOI: 10.1021/Jo00013A012 |
0.62 |
|
| 1991 |
Langhoff SR, Bauschlicher CW, Partridge H, Sodupe M. Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions The Journal of Physical Chemistry. 95: 10677-10681. DOI: 10.1021/J100179A031 |
0.309 |
|
| 1991 |
Sodupe M, Lluch JM, Oliva A, Bertrán J. Ab initio study of the reaction between Cl4WCH2 and ethylene Journal of Molecular Structure: Theochem. 251: 37-47. DOI: 10.1016/0166-1280(91)85131-P |
0.642 |
|
| 1991 |
Sodupe M, Bauschlicher CW. Al+—ligand binding energies Chemical Physics Letters. 181: 321-326. DOI: 10.1016/0009-2614(91)80079-D |
0.328 |
|
| 1990 |
Sodupe M, Lluch JM, Oliva A, Illas F, Rubio J. Ab initio study of the ground and low‐lying states of FeH The Journal of Chemical Physics. 92: 2478-2480. DOI: 10.1063/1.458583 |
0.625 |
|
| 1990 |
Sodupe M, Wünsch E, Lluch J, Oliva A, Bertrán J. MNDO study of the radical addition of hydrogen halides to ethylene and propene Journal of Molecular Structure: Theochem. 205: 213-221. DOI: 10.1016/0166-1280(90)85121-3 |
0.625 |
|
| 1989 |
Sodupe M, Lluch JM, Oliva A, Illas F, Rubio J. Ground and low‐lying states of FeH+ as derived from ab initio self‐consistent field and configuration interaction calculations The Journal of Chemical Physics. 90: 6436-6442. DOI: 10.1063/1.456309 |
0.63 |
|
| 1989 |
Sodupe M, Lluch JM, Oliva A, Bertran J. Theoretical study of the conformational preferences in the Cl4W:CH2 complex Organometallics. 8: 1837-1841. DOI: 10.1021/Om00110A001 |
0.597 |
|
| 1989 |
Sodupe M, Oliva A, Bertran J, Dannenberg JJ. An AM1 and MNDO theoretical study of the Diels-Alder reaction between .beta.-angelica lactone and cyclopentadiene The Journal of Organic Chemistry. 54: 2488-2490. DOI: 10.1021/Jo00271A056 |
0.681 |
|
| 1988 |
Sodupe M, Prenafeta A, Lluch J, Oliva A, Bertrán J. A theoretical study of the reaction of Fe+ (6D) with H2 Journal of Molecular Structure: Theochem. 166: 409-414. DOI: 10.1016/0166-1280(88)80470-6 |
0.619 |
|
| 1988 |
Wünsch E, Sodupe M, Lluch J, Oliva A, Bertrán J. Theoretical study of the addition of bromine atoms to monosubstituted and disubstituted derivatives of ethylene Journal of Molecular Structure: Theochem. 170: 225-232. DOI: 10.1016/0166-1280(88)80066-6 |
0.618 |
|
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