| Year |
Citation |
Score |
| 2024 |
Anglada JM, Martins-Costa MTC, Francisco JS, Ruiz-López MF. Triplet State Radical Chemistry: Significance of the Reaction of SO with HCOOH and HNO. Journal of the American Chemical Society. PMID 38722613 DOI: 10.1021/jacs.4c03938 |
0.354 |
|
| 2020 |
Anglada JM, Martins-Costa MTC, Francisco JS, Ruiz-Lopez MF. Photoinduced oxidation reactions at the air-water interface. Journal of the American Chemical Society. PMID 32833454 DOI: 10.1021/Jacs.0C06858 |
0.409 |
|
| 2020 |
Adhikari S, Crehuet R, Anglada JM, Francisco JS, Xia Y. Two-step reaction mechanism reveals new antioxidant capability of cysteine disulfides against hydroxyl radical attack. Proceedings of the National Academy of Sciences of the United States of America. PMID 32680962 DOI: 10.1073/Pnas.2006639117 |
0.696 |
|
| 2019 |
Trabelsi T, Anglada JM, Ruiz-López MF, Francisco JS. Photochemistry of HOSO radical in the gas phase. The Journal of Chemical Physics. 151: 111103. PMID 31542027 DOI: 10.1063/1.5119704 |
0.364 |
|
| 2019 |
Ballesteros P, Cuadrado A, Gilabert A, Fajarí L, Sirés I, Brillas E, Almajano MP, Velasco D, Anglada JM, Juliá L. Formation of a stable biradical triplet state cation versus a closed shell singlet state cation by oxidation of adducts of 3,6-dimethoxycarbazole and polychlorotriphenylmethyl radicals. Physical Chemistry Chemical Physics : Pccp. PMID 31490516 DOI: 10.1039/C9Cp02444A |
0.371 |
|
| 2019 |
Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-Lopez M. Theoretical Investigation of the Photoexcited NO2 + H2O reaction at the Air-Water interface and Its Atmospheric Implications. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31241211 DOI: 10.1002/Chem.201902769 |
0.39 |
|
| 2019 |
Anglada JM, Martins-Costa MTC, Francisco JS, Ruiz-López MF. Triplet state promoted reaction of SO with HO by competition between proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) processes. Physical Chemistry Chemical Physics : Pccp. PMID 31025661 DOI: 10.1039/C9Cp01105F |
0.458 |
|
| 2019 |
Anglada JM, Bofill JM. Electronic Structure and Unimolecular Reactions of Cyclopropenone Carbonyl Oxide. A Theoretical Study. The Journal of Organic Chemistry. 62: 2720-2726. PMID 11671630 DOI: 10.1021/Jo962051D |
0.311 |
|
| 2019 |
Anglada JM, Crehuet R, Solé A. The gas phase oxidation of HCOOH by Cl and NH2 radicals. Proton coupled electron transfer versus hydrogen atom transfer Molecular Physics. 117: 1430-1441. DOI: 10.1080/00268976.2018.1554829 |
0.689 |
|
| 2019 |
Martins‐Costa MTC, Anglada JM, Francisco JS, Ruiz‐López MF. Cover Feature: Theoretical Investigation of the Photoexcited NO2+H2O reaction at the Air–Water Interface and Its Atmospheric Implications (Chem. Eur. J. 61/2019) Chemistry: a European Journal. 25: 13835-13835. DOI: 10.1002/Chem.201903607 |
0.387 |
|
| 2018 |
Anglada JM, Solé A. Tropospheric oxidation of methyl hydrotrioxide (CHOOOH) by hydroxyl radical. Physical Chemistry Chemical Physics : Pccp. PMID 30357171 DOI: 10.1039/C8Cp04486D |
0.41 |
|
| 2018 |
Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-Lopez MF. Photochemistry of SO at the air-water interface. A source of OH and HOSO radicals. Journal of the American Chemical Society. PMID 30226769 DOI: 10.1021/Jacs.8B07845 |
0.411 |
|
| 2018 |
Anglada JM, Crehuet R, Adhikari S, Francisco JS, Xia Y. Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer. Physical Chemistry Chemical Physics : Pccp. PMID 29383342 DOI: 10.1039/C7Cp07570G |
0.69 |
|
| 2017 |
Anglada JM, Solé A. The Atmospheric Oxidation of HONO by OH, Cl, and ClO Radicals. The Journal of Physical Chemistry. A. 121: 9698-9707. PMID 29182863 DOI: 10.1021/Acs.Jpca.7B10715 |
0.388 |
|
| 2017 |
Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-López MF. Impacts of cloud water droplets on the OH production rate from peroxide photolysis. Physical Chemistry Chemical Physics : Pccp. 19: 31621-31627. PMID 29164201 DOI: 10.1039/C7Cp06813A |
0.322 |
|
| 2017 |
Torrent-Sucarrat M, Navarro S, Cossío FP, Anglada JM, Luis JM. Relevance of the DFT method to study expanded porphyrins with different topologies. Journal of Computational Chemistry. PMID 28963854 DOI: 10.1002/Jcc.25074 |
0.346 |
|
| 2017 |
Ruiz-Lopez M, Martins-Costa M, Anglada JM. Computational insights into the CH3Cl + OH chemical reaction dynamics at the air-water interface. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28585767 DOI: 10.1002/Cphc.201700437 |
0.445 |
|
| 2017 |
Kumar M, Anglada JM, Francisco JS. Role of Proton Tunneling and Metal Free Organocatalysis in Decomposition of Methanediol: A Theoretical Study. The Journal of Physical Chemistry. A. PMID 28513154 DOI: 10.1021/Acs.Jpca.7B01864 |
0.378 |
|
| 2017 |
Anglada JM, Crehuet R, Martins-Costa M, Francisco JS, Ruiz-López M. The atmospheric oxidation of CH3OOH by the OH radical: the effect of water vapor. Physical Chemistry Chemical Physics : Pccp. PMID 28453016 DOI: 10.1039/C7Cp01976A |
0.718 |
|
| 2017 |
Gilabert A, Fajarí L, Sirés I, Reig M, Brillas E, Velasco D, Anglada JM, Juliá L. Twisted intramolecular charge transfer in a carbazole-based chromophore: the stable [(4-N-carbazolyl)-2,3,5,6-tetrachlorophenyl]bis(2,3,5,6-tetrachlorophenyl)methyl radical New Journal of Chemistry. 41: 8422-8430. DOI: 10.1039/C7Nj00733G |
0.323 |
|
| 2017 |
Torrent-Sucarrat M, Navarro S, Marcos E, Anglada JM, Luis JM. Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties The Journal of Physical Chemistry C. 121: 19348-19357. DOI: 10.1021/Acs.Jpcc.7B05900 |
0.675 |
|
| 2016 |
Anglada JM, Crehuet R, Francisco JS. The Stability of α-Hydroperoxyalkyl Radicals. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27808436 DOI: 10.1002/Chem.201604499 |
0.629 |
|
| 2016 |
Anglada JM, Solé A. Impact of the water dimer on the atmospheric reactivity of carbonyl oxides. Physical Chemistry Chemical Physics : Pccp. 18: 17698-712. PMID 27308802 DOI: 10.1039/C6Cp02531E |
0.366 |
|
| 2016 |
Martins-Costa MTC, Anglada JM, Ruiz-López MF. Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction Structural Chemistry. 27: 231-242. DOI: 10.1007/S11224-015-0717-2 |
0.444 |
|
| 2014 |
Crehuet R, Mormeneo D, Anglada JM, Delgado A. Mechanistic studies on the intramolecular cyclization of O-tosyl phytosphingosines to jaspines. Natural Product Communications. 9: 1087-90. PMID 25233579 DOI: 10.1177/1934578X1400900807 |
0.671 |
|
| 2014 |
Anglada JM, Olivella S, Solé A. Atmospheric formation of the NO3 radical from gas-phase reaction of HNO3 acid with the NH2 radical: proton-coupled electron-transfer versus hydrogen atom transfer mechanisms. Physical Chemistry Chemical Physics : Pccp. 16: 19437-45. PMID 25103780 DOI: 10.1039/C4Cp02792B |
0.475 |
|
| 2014 |
Marcos E, Anglada JM, Torrent-Sucarrat M. Effect of the meso-substituent in the Hückel-to-Möbius topological switches. The Journal of Organic Chemistry. 79: 5036-46. PMID 24816245 DOI: 10.1021/Jo500569P |
0.701 |
|
| 2014 |
Anglada JM, Olivella S, Solé A. Unexpected reactivity of amidogen radical in the gas phase degradation of nitric acid. Journal of the American Chemical Society. 136: 6834-7. PMID 24792039 DOI: 10.1021/ja501967x |
0.34 |
|
| 2013 |
Anglada JM, Olivella S, Solé A. The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere. Physical Chemistry Chemical Physics : Pccp. 15: 18921-33. PMID 24091999 DOI: 10.1039/C3Cp53100G |
0.485 |
|
| 2013 |
Anglada JM, Hoffman GJ, Slipchenko LV, Costa MM, Ruiz-López MF, Francisco JS. Atmospheric significance of water clusters and ozone-water complexes. The Journal of Physical Chemistry. A. 117: 10381-96. PMID 24028451 DOI: 10.1021/Jp407282C |
0.332 |
|
| 2013 |
Jørgensen S, Jensen C, Kjaergaard HG, Anglada JM. The gas-phase reaction of methane sulfonic acid with the hydroxyl radical without and with water vapor. Physical Chemistry Chemical Physics : Pccp. 15: 5140-50. PMID 23450164 DOI: 10.1039/C3Cp44034F |
0.476 |
|
| 2012 |
Torrent-Sucarrat M, Francisco JS, Anglada JM. Sulfuric acid as autocatalyst in the formation of sulfuric acid. Journal of the American Chemical Society. 134: 20632-44. PMID 23198746 DOI: 10.1021/Ja307523B |
0.334 |
|
| 2012 |
Torrent-Sucarrat M, Anglada JM, Luis JM. Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch. The Journal of Chemical Physics. 137: 184306. PMID 23163370 DOI: 10.1063/1.4765667 |
0.325 |
|
| 2012 |
Anglada JM, Torrent-Sucarrat M, Ruiz-Lopez MF, Martins-Costa M. Is the HO4- anion a key species in the aqueous-phase decomposition of ozone? Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 13435-45. PMID 22945836 DOI: 10.1002/Chem.201201991 |
0.374 |
|
| 2012 |
Rodríguez L, Ferrer M, Crehuet R, Anglada J, Lima JC. Correlation between photophysical parameters and gold-gold distances in gold(I) (4-pyridyl)ethynyl complexes. Inorganic Chemistry. 51: 7636-41. PMID 22742965 DOI: 10.1021/Ic300609F |
0.631 |
|
| 2012 |
Martins-Costa MT, Anglada JM, Francisco JS, Ruiz-Lopez MF. Reactivity of volatile organic compounds at the surface of a water droplet. Journal of the American Chemical Society. 134: 11821-7. PMID 22726102 DOI: 10.1021/Ja304971E |
0.304 |
|
| 2012 |
Buszek RJ, Torrent-Sucarrat M, Anglada JM, Francisco JS. Effects of a single water molecule on the OH + H2O2 reaction. The Journal of Physical Chemistry. A. 116: 5821-9. PMID 22455374 DOI: 10.1021/Jp2077825 |
0.395 |
|
| 2012 |
Martins-Costa MT, Anglada JM, Francisco JS, Ruiz-Lopez MF. Reactivity of atmospherically relevant small radicals at the air-water interface. Angewandte Chemie (International Ed. in English). 51: 5413-7. PMID 22438206 DOI: 10.1002/Anie.201200656 |
0.302 |
|
| 2012 |
Marcos E, Anglada JM, Torrent-Sucarrat M. Theoretical Study of the Switching between Hückel and Möbius Topologies for Expanded Porphyrins The Journal of Physical Chemistry C. 116: 24358-24366. DOI: 10.1021/Jp3083612 |
0.724 |
|
| 2012 |
Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-Lopez MF. Back Cover: Reactivity of Atmospherically Relevant Small Radicals at the Air-Water Interface (Angew. Chem. Int. Ed. 22/2012) Angewandte Chemie International Edition. 51: 5506-5506. DOI: 10.1002/Anie.201202657 |
0.306 |
|
| 2012 |
Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-Lopez MF. Rücktitelbild: Reactivity of Atmospherically Relevant Small Radicals at the Air-Water Interface (Angew. Chem. 22/2012) Angewandte Chemie. 124: 5600-5600. DOI: 10.1002/Ange.201202657 |
0.306 |
|
| 2011 |
Anglada JM, González J, Torrent-Sucarrat M. Effects of the substituents on the reactivity of carbonyl oxides. A theoretical study on the reaction of substituted carbonyl oxides with water. Physical Chemistry Chemical Physics : Pccp. 13: 13034-45. PMID 21687896 DOI: 10.1039/C1Cp20872A |
0.408 |
|
| 2011 |
Torrent-Sucarrat M, Ruiz-Lopez MF, Martins-Costa M, Francisco JS, Anglada JM. Protonation of water clusters induced by hydroperoxyl radical surface adsorption. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 5076-85. PMID 21433120 DOI: 10.1002/Chem.201002706 |
0.32 |
|
| 2011 |
Gonzalez J, Anglada JM, Buszek RJ, Francisco JS. Impact of water on the OH + HOCl reaction. Journal of the American Chemical Society. 133: 3345-53. PMID 21319861 DOI: 10.1021/Ja100976B |
0.458 |
|
| 2011 |
Mansergas A, González J, Ruiz-López M, Anglada JM. The gas phase reaction of carbonyl oxide with hydroxyl radical in presence of water vapor. A theoretical study on the reaction mechanism Computational and Theoretical Chemistry. 965: 313-320. DOI: 10.1016/J.Comptc.2011.02.023 |
0.465 |
|
| 2011 |
Gonzalez J, Caballero M, Aguilar-Mogas A, Torrent-Sucarrat M, Crehuet R, Solé A, Giménez X, Olivella S, Bofill JM, Anglada JM. The reaction between HO and (H2O)n (n = 1,3) clusters: Reaction mechanisms and tunneling effects Theoretical Chemistry Accounts. 128: 579-592. DOI: 10.1007/S00214-010-0824-5 |
0.723 |
|
| 2010 |
Anglada JM, Olivella S, Solé A. On the Dissociation of Ground State trans-HOOO Radical: A Theoretical Study. Journal of Chemical Theory and Computation. 6: 2743-50. PMID 26616076 DOI: 10.1021/Ct100358E |
0.414 |
|
| 2010 |
Gonzalez J, Anglada JM. Gas phase reaction of nitric acid with hydroxyl radical without and with water. A theoretical investigation. The Journal of Physical Chemistry. A. 114: 9151-62. PMID 20681542 DOI: 10.1021/Jp102935D |
0.492 |
|
| 2010 |
Ortiz-Sánchez JM, Gelabert R, Moreno M, Lluch JM, Anglada JM, Bofill JM. Bipyridyl derivatives as photomemory devices: a comparative electronic-structure study. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 6693-703. PMID 20419715 DOI: 10.1002/Chem.200903440 |
0.341 |
|
| 2010 |
Gonzalez J, Torrent-Sucarrat M, Anglada JM. The reactions of SO3 with HO2 radical and H2O...HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4. Physical Chemistry Chemical Physics : Pccp. 12: 2116-25. PMID 20165760 DOI: 10.1039/B916659A |
0.409 |
|
| 2009 |
Anglada JM, Gonzalez J. Different catalytic effects of a single water molecule: the gas-phase reaction of formic acid with hydroxyl radical in water vapor. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 3034-45. PMID 19830768 DOI: 10.1002/Cphc.200900387 |
0.461 |
|
| 2009 |
Torrent-Sucarrat M, Anglada JM, Luis JM. Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes. Physical Chemistry Chemical Physics : Pccp. 11: 6377-88. PMID 19809669 DOI: 10.1039/B904736K |
0.36 |
|
| 2009 |
Martins-Costa M, Anglada JM, Ruiz-López MF. Hyperconjugation in adjacent OO bonds: Remarkable odd/even effects Chemical Physics Letters. 481: 180-182. DOI: 10.1016/J.Cplett.2009.09.090 |
0.337 |
|
| 2009 |
González MF, Aguilar-Mogas A, González J, Crehuet R, Anglada JM, Bofill JM, Giménez X. A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states Theoretical Chemistry Accounts. 123: 51-58. DOI: 10.1007/S00214-009-0548-6 |
0.629 |
|
| 2008 |
Marcos E, Crehuet R, Anglada JM. Inductive and External Electric Field Effects in Pentacoordinated Phosphorus Compounds. Journal of Chemical Theory and Computation. 4: 49-63. PMID 26619979 DOI: 10.1021/Ct700220Z |
0.768 |
|
| 2008 |
Marcos E, Anglada JM, Crehuet R. Description of pentacoordinated phosphorus under an external electric field: which basis sets and semi-empirical methods are needed? Physical Chemistry Chemical Physics : Pccp. 10: 2442-50. PMID 18446244 DOI: 10.1039/B719792F |
0.772 |
|
| 2008 |
Moreira Ide P, Bofill JM, Anglada JM, Solsona JG, Nebot J, Romea P, Urpí F. Unconventional biradical character of titanium enolates. Journal of the American Chemical Society. 130: 3242-3. PMID 18288838 DOI: 10.1021/Ja076625F |
0.343 |
|
| 2007 |
Mansergas A, Anglada JM, Olivella S, Ruiz-López MF, Martins-Costa M. On the nature of the unusually long OO bond in HO(3) and HO(4) radicals. Physical Chemistry Chemical Physics : Pccp. 9: 5865-73. PMID 17989793 DOI: 10.1039/B711464H |
0.408 |
|
| 2007 |
Mansergas A, Anglada JM. The gas-phase reaction between O3 and HO radical: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1534-9. PMID 17566136 DOI: 10.1002/Cphc.200700115 |
0.48 |
|
| 2007 |
Anglada JM, Olivella S, Solé A. New insight into the gas-phase bimolecular self-reaction of the HOO radical. The Journal of Physical Chemistry. A. 111: 1695-704. PMID 17290977 DOI: 10.1021/Jp066823D |
0.467 |
|
| 2007 |
Mansergas A, Anglada JM. The gas-phase hydrogen-bonded complex between ozone and hydroperoxyl radical. A theoretical study. The Journal of Physical Chemistry. A. 111: 976-81. PMID 17266240 DOI: 10.1021/Jp066211T |
0.381 |
|
| 2006 |
Mansergas A, Anglada JM. Theoretical characterization of the gas-phase O(3)HO hydrogen-bonded complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1488-93. PMID 16755642 DOI: 10.1002/Cphc.200600115 |
0.41 |
|
| 2006 |
Anglada JM, Olivella S, Solé A. Mechanistic study of the CH(3)O(2)(*) + HO(2)(*) --> CH(3)O(2)H + O(2) reaction in the gas phase. computational evidence for the formation of a hydrogen-bonded diradical complex. The Journal of Physical Chemistry. A. 110: 6073-82. PMID 16671678 DOI: 10.1021/Jp060798U |
0.463 |
|
| 2006 |
Mansergas A, Anglada JM. Reaction mechanism between carbonyl oxide and hydroxyl radical: a theoretical study. The Journal of Physical Chemistry. A. 110: 4001-11. PMID 16539423 DOI: 10.1021/Jp057133X |
0.496 |
|
| 2006 |
Anglada JM, Olivella S, Solé A. Hydrogen transfer between sulfuric acid and hydroxyl radical in the gas phase: competition among hydrogen atom transfer, proton-coupled electron-transfer, and double proton transfer. The Journal of Physical Chemistry. A. 110: 1982-90. PMID 16451034 DOI: 10.1021/Jp056155G |
0.42 |
|
| 2005 |
Anglada JM, Domingo VM. Mechanism for the gas-phase reaction between formaldehyde and hydroperoxyl radical. A theoretical study. The Journal of Physical Chemistry. A. 109: 10786-94. PMID 16863128 DOI: 10.1021/Jp054018D |
0.503 |
|
| 2004 |
Anglada JM. Complex mechanism of the gas phase reaction between formic acid and hydroxyl radical. Proton coupled electron transfer versus radical hydrogen abstraction mechanisms. Journal of the American Chemical Society. 126: 9809-20. PMID 15291585 DOI: 10.1021/Ja0481169 |
0.465 |
|
| 2004 |
Olivella S, Anglada JM, Solé A, Bofill JM. Mechanism of the hydrogen transfer from the OH group to oxygen-centered radicals: proton-coupled electron-transfer versus radical hydrogen abstraction. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 3404-10. PMID 15252786 DOI: 10.1002/Chem.200305714 |
0.412 |
|
| 2004 |
Torrent-Sucarrat M, Anglada JM. The gas-phase hydrogen bond complexes between formic acid with hydroxyl radical: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 183-91. PMID 15038278 DOI: 10.1002/Cphc.200300826 |
0.392 |
|
| 2003 |
Cosp A, Larrosa I, Anglada JM, Bofill JM, Romea P, Urpí F. Studies on the intramolecular C[bond]H...X (X = O, S) interactions in (S)-N-acyl- 4-isopropyl-1,3-thiazolidine-2-thiones and related 1,3-oxazolidin-2-ones. Organic Letters. 5: 2809-12. PMID 12889880 DOI: 10.1021/Ol0347848 |
0.318 |
|
| 2002 |
Anglada JM, Aplincourt P, Bofill JM, Cremer D. Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 215-21. PMID 12503129 DOI: 10.1002/1439-7641(20020215)3:2<215::Aid-Cphc215>3.0.Co;2-3 |
0.519 |
|
| 2002 |
Crehuet R, Anglada JM, Cremer D, Bofill JM. Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism The Journal of Physical Chemistry A. 106: 3917-3929. DOI: 10.1021/Jp0142031 |
0.737 |
|
| 2002 |
Prat-Resina X, Garcia-Viloca M, Monard G, González-Lafont A, Lluch JM, Bofill JM, Anglada JM. The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 147-153. DOI: 10.1007/S00214-001-0308-8 |
0.323 |
|
| 2002 |
Crehuet R, Bofill JM, Anglada JM. A new look at the reduced-gradient-following path Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 130-139. DOI: 10.1007/S00214-001-0306-X |
0.608 |
|
| 2001 |
Cremer D, Crehuet R, Anglada J. The ozonolysis of acetylene--a quantum chemical investigation. Journal of the American Chemical Society. 123: 6127-41. PMID 11414847 DOI: 10.1021/Ja010166F |
0.753 |
|
| 2001 |
Crehuet R, Anglada JM, Bofill JM. Tropospheric formation of hydroxymethyl hydroperoxide, formic acid, H2O2, and OH from carbonyl oxide in the presence of water vapor: a theoretical study of the reaction mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 2227-35. PMID 11411994 DOI: 10.1002/1521-3765(20010518)7:10<2227::Aid-Chem2227>3.0.Co;2-O |
0.723 |
|
| 2001 |
González M, Valero R, Anglada JM, Sayós R. Ab initio1A′ ground potential energy surface and transition state theory kinetics study of the O(1D)+N2O→2NO,N2+O2(a 1Δg) reactions Journal of Chemical Physics. 115: 7015-7031. DOI: 10.1063/1.1398101 |
0.446 |
|
| 2001 |
Kraka E, Anglada J, Hjerpe A, Filatov M, Cremer D. M-Benzyne and bicyclo[3.1.0]hexatriene - Which isomer is more stable? - A quantum chemical investigation Chemical Physics Letters. 348: 115-125. DOI: 10.1016/S0009-2614(01)01049-1 |
0.493 |
|
| 2001 |
Cremer D, Kraka E, Crehuet R, Anglada J, Gräfenstein J. The ozone-acetylene reaction: Concerted or non-concerted reaction mechanism? A quantum chemical investigation Chemical Physics Letters. 347: 268-276. DOI: 10.1016/S0009-2614(01)01032-6 |
0.739 |
|
| 2001 |
Bofill JM, Anglada JM. Finding transition states using reduced potential-energy surfaces Theoretical Chemistry Accounts. 105: 463-472. DOI: 10.1007/S002140000252 |
0.318 |
|
| 2001 |
Anglada JM, Besalú E, Bofill JM, Crehuet R. On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states Journal of Computational Chemistry. 22: 803-803. DOI: 10.1002/jcc.1045 |
0.636 |
|
| 2001 |
Anglada JM, Besal� E, Bofill JM, Crehuet R. On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states Journal of Computational Chemistry. 22: 387-406. DOI: 10.1002/1096-987X(200103)22:4<387::Aid-Jcc1010>3.0.Co;2-R |
0.67 |
|
| 2000 |
Sayós R, Valero R, Anglada JM, González M. Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2) Journal of Chemical Physics. 112: 6608-6624. DOI: 10.1063/1.481234 |
0.351 |
|
| 1999 |
Bofill JM, Olivella S, Solé A, Anglada JM. The mechanism of methoxy radical oxidation by O2 in the gas phase. Computational evidence for direct H atom transfer assisted by an intermolecular noncovalent O···O bonding interaction Journal of the American Chemical Society. 121: 1337-1347. DOI: 10.1021/Ja981926Y |
0.478 |
|
| 1999 |
Anglada JM, Crehuet R, Bofill JM. The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism Chemistry - a European Journal. 5: 1809-1822. DOI: 10.1002/(Sici)1521-3765(19990604)5:6<1809::Aid-Chem1809>3.0.Co;2-N |
0.655 |
|
| 1999 |
Anglada JM, Besal� E, Bofill JM, Crehuet R. Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane Journal of Computational Chemistry. 20: 1130-1137. DOI: 10.1002/(Sici)1096-987X(199908)20:11<1130::Aid-Jcc3>3.0.Co;2-3 |
0.623 |
|
| 1999 |
Anglada JM, Besal� E, Bofill JM, Crehuet R. Prediction of approximate transition states by Bell-Evans-Polanyi principle: I Journal of Computational Chemistry. 20: 1112-1129. DOI: 10.1002/(Sici)1096-987X(199908)20:11<1112::Aid-Jcc2>3.0.Co;2-2 |
0.661 |
|
| 1998 |
Anglada JM, Bofill JM, Olivella S, Solé A. Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO2and H2 The Journal of Physical Chemistry A. 102: 3398-3406. DOI: 10.1021/Jp980501V |
0.344 |
|
| 1997 |
Anglada JM, Bofill JM. A symmetric orthogonal transformation applied to molecular geometry optimizations constrained on a hypersphere Chemical Physics Letters. 269: 469-474. DOI: 10.1016/S0009-2614(97)00310-2 |
0.348 |
|
| 1996 |
Anglada JM, Boffil JM, Olivella S, Solé A. Unimolecular isomerizations and oxygen atom loss in formaldehyde and acetaldehyde carbonyl oxides. A theoretical investigation Journal of the American Chemical Society. 118: 4636-4647. DOI: 10.1021/Ja953858A |
0.407 |
|
| 1996 |
Anglada JM, Campos T, Camps F, Moretó JM, Pagès L. N,N′-Cyclization of carbodiimides with 2-(bromomethyl)acrylic acid. A direct entry to the system 5-methylene-6H-pyrimidine-2,4-dione, a new class of thymine analogues Journal of Heterocyclic Chemistry. 33: 1259-1270. DOI: 10.1002/Jhet.5570330444 |
0.305 |
|
| 1995 |
Sole A, Olivella S, Bofill JM, Anglada JM. Theoretical Study of the Low-Lying Electronic States of 4-Oxo-2,5-cyclohexadienylidene and Their Formation from 1H-Bicyclo[3.1.0]hexa-3,5-dien-2-one The Journal of Physical Chemistry. 99: 5934-5944. DOI: 10.1021/J100016A031 |
0.306 |
|
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