Raman spectroscopy shows interchain through space charge delocalization in a mixed valence oligothiophene cation and in its Π-dimeric biradicaloid dication J Casado, K Takimiya, T Otsubo, FJ Ramírez, JJ Quirante, RP Ortiz, ... Journal of the American Chemical Society 130 (43), 14028-14029, 2008 | 41 | 2008 |
Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3,4‐dihydro‐1aH‐azirine[2,3‐c]pyrrol‐2‐one to cyanoketene–formaldimine … S Calvo‐Losada, JJ Quirante, D Suárez, TL Sordo Journal of computational chemistry 19 (8), 912-922, 1998 | 35 | 1998 |
Molecular conformations and harmonic force field of 1, 3, 5-benzenetriol molecule from ab initio and density functional theory investigations M Spoliti, L Bencivenni, JJ Quirante, F Ramondo Journal of Molecular Structure: THEOCHEM 390 (1-3), 139-148, 1997 | 32 | 1997 |
Rationalizing the Catalytic Activity of Copper in the Cycloaddition of Azide and Alkynes (CuAAC) with the Topology of ∇2ρ(r) and ∇∇2ρ(r) S Calvo-Losada, MS Pino-González, JJ Quirante The Journal of Physical Chemistry B 119 (4), 1243-1258, 2015 | 31 | 2015 |
Pericyclic versus Pseudopericyclic Reactions. What the Laplacian of the Charge Density, ∇2ρ(r), Has To Say about It? The Case of Cycloaddition Reactions S Calvo-Losada, JJ Quirante Sánchez The Journal of Physical Chemistry A 112 (35), 8164-8178, 2008 | 26 | 2008 |
Ni supported on sepiolite catalysts for the hydrogenation of furfural to value-added chemicals: Influence of the synthesis method on the catalytic performance A Guerrero-Torres, CP Jiménez-Gómez, JA Cecilia, C García-Sancho, ... Topics in Catalysis 62, 535-550, 2019 | 21 | 2019 |
Influence of the incorporation of basic or amphoteric oxides on the performance of Cu-based catalysts supported on sepiolite in furfural hydrogenation A Guerrero-Torres, CP Jiménez-Gómez, JA Cecilia, C García-Sancho, ... Catalysts 9 (4), 315, 2019 | 20 | 2019 |
The vinylcyclopropane rearrangement: An AM1 study JJ Quirante, F Enriquez, JM Hernando Journal of Molecular Structure: THEOCHEM 204, 193-200, 1990 | 18 | 1990 |
On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study S Calvo-Losada, MS Pino, JJ Quirante Journal of molecular modeling 20, 1-7, 2014 | 16 | 2014 |
Structure, polarized micro-Raman and FT-IR spectra, and ab initio calculations of 1, 2-dicyanobenzene JT Lopez Navarrete, JJ Quirante, MAG Aranda, V Hernandez, FJ Ramirez The Journal of Physical Chemistry 97 (41), 10561-10569, 1993 | 13 | 1993 |
Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu 2 AAC reaction) using the topologies of∇ 2 ρ (r) and∇∇ 2 … S Calvo-Losada, JJ Quirante Journal of Molecular Modeling 23, 1-11, 2017 | 11 | 2017 |
Study of the bimolecular pyrolysis of acetic acid by the Austin Model 1 semi-empirical method JJ Quirante Journal of analytical and applied pyrolysis 31, 169-175, 1995 | 10 | 1995 |
Synthesis of tetrazole fused azepanes and quantum chemical topology study on the mechanism of the intramolecular cycloaddition reaction MS Pino-Gonzalez, A Romero-Carrasco, S Calvo-Losada, N Oña-Bernal, ... RSC advances 7 (79), 50367-50371, 2017 | 9 | 2017 |
Quantum mechanical study and vibrational spectra of indazolium-3-carboxylate and its decarboxylation product, the N-heterocyclic carbene indazol-3-ylidene A Schmidt, B Snovydovych, J Casado, JJ Quirante, JTL Navarrete, ... Physical Chemistry Chemical Physics 11 (2), 341-348, 2009 | 9 | 2009 |
Harmonic force filed for amino acid L-glutamine by MNDO semiempirical method JTL Navarrete, JJ Quirante, FJ Ramírez Journal of molecular structure 294, 49-52, 1993 | 9 | 1993 |
Competition between Wolff Rearrangement and 1, 2-Hydrogen Shift in β-Oxy-α-ketocarbenes: Electrostatic and Specific Solvent Effects S Calvo-Losada, D Suárez, TL Sordo, JJ Quirante The Journal of Physical Chemistry B 103 (34), 7145-7150, 1999 | 8 | 1999 |
AM1 study of the cycloaddition of singlet methylene to butadiene and the vinylcyclopropane rearrangement JJ Quirante, F Enriquez, JM Hernando Journal of Molecular Structure: THEOCHEM 254, 493-504, 1992 | 8 | 1992 |
Study of the Interconversion of Isomers of [16] annulene by the AM1 Method JM Hernando, JJ Quirante, F Enríquez Collection of Czechoslovak chemical communications 57 (1), 1-6, 1992 | 8 | 1992 |
DFT study of competitive Wolff rearrangement and [1, 2]-hydrogen shift of β-oxy-α-diazo carbonyl compounds S Calvo-Losada, JJ Quirante Journal of Molecular Structure: THEOCHEM 398, 435-443, 1997 | 7 | 1997 |
Study of the interconversion of the isomers of 14-annulene by the AM1 method JM Hernando, JJ Quirante, F Enriquez Journal of Molecular Structure: THEOCHEM 204, 201-208, 1990 | 7 | 1990 |