Josep M. Luis - Publications

Affiliations: 
Universitat de Girona 

71 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Medved' M, Iglesias-Reguant A, Reis H, Góra RW, Luis JM, Zaleśny R. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems. Physical Chemistry Chemical Physics : Pccp. 22: 4225-4234. PMID 32043097 DOI: 10.1039/c9cp06620a  0.52
2019 Sitkiewicz SP, Rodríguez-Mayorga M, Luis JM, Matito E. Partition of optical properties into orbital contributions. Physical Chemistry Chemical Physics : Pccp. 21: 15380-15391. PMID 31274140 DOI: 10.1039/c9cp02662b  0.56
2019 Zalesny R, Medved M, Sitkiewicz S, Matito E, Luis JM. Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes. Journal of Chemical Theory and Computation. PMID 31082215 DOI: 10.1021/acs.jctc.9b00139  0.56
2019 Codolà Z, Gamba I, Acuña-Parés F, Casadevall C, Clémancey M, Latour JM, Luis JM, Lloret-Fillol J, Costas M. Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites. Journal of the American Chemical Society. 141: 323-333. PMID 30497265 DOI: 10.1021/jacs.8b10211  0.48
2018 Zaleśny R, Medved' M, Góra RW, Reis H, Luis JM. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems. Physical Chemistry Chemical Physics : Pccp. 20: 19841-19849. PMID 30033466 DOI: 10.1039/c8cp02967a  0.52
2018 Postils V, Saint-André M, Timmins A, Li XX, Wang Y, Luis JM, Solà M, de Visser SP. Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes. International Journal of Molecular Sciences. 19. PMID 29986417 DOI: 10.3390/ijms19071974  0.88
2018 Postils V, Delgado-Alonso C, Luis JM, Salvador P. An objective alternative to IUPAC's approach to assign oxidation states. Angewandte Chemie (International Ed. in English). PMID 29787636 DOI: 10.1002/anie.201802745  0.56
2018 El Bakouri O, Postils V, Garcia-Borràs M, Duran M, Luis JM, Calvello S, Soncini A, Matito E, Feixas F, Solà M. Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29665099 DOI: 10.1002/chem.201800878  0.88
2017 Serrano-Plana J, Acuña-Parés F, Dantignana V, Oloo WN, Castillo E, Draksharapu A, Whiteoak CJ, Martin-Diaconescu V, Basallote MG, Luis JM, Que L, Costas M, Company A. Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29193378 DOI: 10.1002/chem.201704851  0.48
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  0.88
2017 Planas O, Roldán-Gómez S, Martin-Diaconescu V, Parella T, Luis JM, Company A, Ribas X. Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters. Journal of the American Chemical Society. 139: 14649-14655. PMID 28920682 DOI: 10.1021/jacs.7b07880  0.48
2017 Rovira M, Roldán-Gómez S, Martin-Diaconescu V, Whiteoak CJ, Company A, Luis JM, Ribas X. Trifluoromethylation of a Well-Defined Square-Planar Aryl-NiII Complex involving NiIII /CF3. and NiIV -CF3 Intermediate Species. Chemistry (Weinheim An Der Bergstrasse, Germany). 23: 11662-11668. PMID 28685908 DOI: 10.1002/chem.201702168  0.48
2016 Planas O, Whiteoak CJ, Martin-Diaconescu V, Gamba I, Luis JM, Parella T, Company A, Ribas X. Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp2)-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms. Journal of the American Chemical Society. 138: 14388-14397. PMID 27723326 DOI: 10.1021/jacs.6b08593  0.48
2016 Zaleśny R, Garcia-Borràs M, Góra RW, Medved' M, Luis JM. On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Physical Chemistry Chemical Physics : Pccp. 18: 22467-77. PMID 27465257 DOI: 10.1039/c6cp02500e  0.88
2016 Conde A, Sabenya G, Rodríguez M, Postils V, Luis JM, Díaz-Requejo MM, Costas M, Pérez PJ. Iron and Manganese Catalysts for the Selective Functionalization of Arene C(sp(2) )-H Bonds by Carbene Insertion. Angewandte Chemie (International Ed. in English). 55: 6530-4. PMID 27088627 DOI: 10.1002/anie.201601750  0.88
2016 Lauvergnat D, Luis JM, Kirtman B, Reis H, Nauts A. Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO. The Journal of Chemical Physics. 144: 084116. PMID 26931690 DOI: 10.1063/1.4942172  0.88
2016 Garcia-Borràs M, Cerón MR, Osuna S, Izquierdo M, Luis JM, Echegoyen L, Solà M. The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes. Angewandte Chemie (International Ed. in English). PMID 26765333 DOI: 10.1002/anie.201509057  0.88
2015 Serra J, Whiteoak CJ, Acuña-Parés F, Font M, Luis JM, Lloret-Fillol J, Ribas X. Oxidant-Free Au(I)-Catalyzed Halide Exchange and Csp2-O Bond Forming Reactions. Journal of the American Chemical Society. 137: 13389-97. PMID 26397959 DOI: 10.1021/jacs.5b08756  0.88
2015 Hassanpour A, Acuña-Parés F, Luis JM, Cusso O, Morales de la Rosa S, Campos-Martín JM, Fierro JL, Costas M, Lloret-Fillol J, Mas-Ballesté R. H2 oxidation versus organic substrate oxidation in non-heme iron mediated reactions with H2O2. Chemical Communications (Cambridge, England). 51: 14992-5. PMID 26311021 DOI: 10.1039/c5cc06402c  0.88
2015 Postils V, Company A, Solà M, Costas M, Luis JM. Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent. Inorganic Chemistry. 54: 8223-36. PMID 26288338 DOI: 10.1021/acs.inorgchem.5b00583  0.88
2015 Postils V, Garcia-Borràs M, Solà M, Luis JM, Matito E. On the existence and characterization of molecular electrides. Chemical Communications (Cambridge, England). 51: 4865-8. PMID 25697671 DOI: 10.1039/c5cc00215j  0.88
2014 Font M, Acuña-Parés F, Parella T, Serra J, Luis JM, Lloret-Fillol J, Costas M, Ribas X. Direct observation of two-electron Ag(I)/Ag(III) redox cycles in coupling catalysis. Nature Communications. 5: 4373. PMID 25014317 DOI: 10.1038/ncomms5373  0.48
2014 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes. Chemical Society Reviews. 43: 5089-105. PMID 24831453 DOI: 10.1039/c4cs00040d  0.88
2014 Acuña-Parés F, Costas M, Luis JM, Lloret-Fillol J. Theoretical study of the water oxidation mechanism with non-heme Fe(Pytacn) iron complexes. Evidence that the Fe(IV)(O)(Pytacn) species cannot react with the water molecule to form the O-O bond. Inorganic Chemistry. 53: 5474-85. PMID 24816178 DOI: 10.1021/ic500108g  0.48
2014 Acuña-Parés F, Codolà Z, Costas M, Luis JM, Lloret-Fillol J. Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 5696-707. PMID 24668499 DOI: 10.1002/chem.201304367  0.48
2013 Garcia-Borràs M, Solà M, Lauvergnat D, Reis H, Luis JM, Kirtman B. A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions. Journal of Chemical Theory and Computation. 9: 520-32. PMID 26589051 DOI: 10.1021/ct300805p  0.88
2013 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14931-40. PMID 24038547 DOI: 10.1002/chem.201302202  0.88
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Echegoyen L, Solà M. Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts. Chemical Communications (Cambridge, England). 49: 8767-9. PMID 23959275 DOI: 10.1039/c3cc44505d  0.88
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes. Angewandte Chemie (International Ed. in English). 52: 9275-8. PMID 23843212 DOI: 10.1002/anie.201303636  0.88
2013 Codolà Z, Garcia-Bosch I, Acuña-Parés F, Prat I, Luis JM, Costas M, Lloret-Fillol J. Electronic effects on single-site iron catalysts for water oxidation. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 8042-7. PMID 23712731 DOI: 10.1002/chem.201301112  0.48
2013 Bulik IW, Zaleśny R, Bartkowiak W, Luis JM, Kirtman B, Scuseria GE, Avramopoulos A, Reis H, Papadopoulos MG. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities Journal of Computational Chemistry. 34: 1775-1784. PMID 23677638 DOI: 10.1002/jcc.23316  0.88
2013 Avramopoulos A, Reis H, Luis JM, Papadopoulos MG. On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF. Journal of Computational Chemistry. 34: 1446-55. PMID 23553331 DOI: 10.1002/jcc.23280  0.52
2013 Prat I, Company A, Postils V, Ribas X, Que L, Luis JM, Costas M. The mechanism of stereospecific C-H oxidation by Fe(Pytacn) complexes: bioinspired non-heme iron catalysts containing cis-labile exchangeable sites. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 6724-38. PMID 23536410 DOI: 10.1002/chem.201300110  0.56
2013 Garcia-Borràs M, Luis JM, Swart M, Solà M. Diels-Alder and retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C(2v)-C(82): regioselectivity and product stability. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 4468-79. PMID 23401007 DOI: 10.1002/chem.201203517  0.88
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity. Chemical Communications (Cambridge, England). 49: 1220-2. PMID 23282733 DOI: 10.1039/c2cc38390j  0.88
2013 García-Simón C, Garcia-Borràs M, Gómez L, Garcia-Bosch I, Osuna S, Swart M, Luis JM, Rovira C, Almeida M, Imaz I, Maspoch D, Costas M, Ribas X. Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1445-56. PMID 23212936 DOI: 10.1002/chem.201203376  0.88
2012 Garcia-Borràs M, Romero-Rivera A, Osuna S, Luis JM, Swart M, Solà M. The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes. Journal of Chemical Theory and Computation. 8: 1671-83. PMID 26593661 DOI: 10.1021/ct300044x  0.88
2012 Garcia-Borràs M, Solà M, Luis JM, Kirtman B. Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides. Journal of Chemical Theory and Computation. 8: 2688-97. PMID 26592114 DOI: 10.1021/ct300433q  0.88
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  0.88
2012 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The exohedral Diels-Alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D(3h)-C78: comparison with D(3h)-C78 and M3N@D(3h)-C78 (M=Sc and Y) reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7141-54. PMID 22517499 DOI: 10.1002/chem.201103701  0.88
2012 Kundu S, Matito E, Walleck S, Pfaff FF, Heims F, Rábay B, Luis JM, Company A, Braun B, Glaser T, Ray K. O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 2787-91. PMID 22262528 DOI: 10.1002/chem.201102326  0.56
2011 Torrent-Sucarrat M, Anglada JM, Luis JM. Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies. Journal of Chemical Theory and Computation. 7: 3935-43. PMID 26598339 DOI: 10.1021/ct2005424  0.88
2011 Prat I, Mathieson JS, Güell M, Ribas X, Luis JM, Cronin L, Costas M. Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C-H and C=C oxidation reactions. Nature Chemistry. 3: 788-93. PMID 21941251 DOI: 10.1038/nchem.1132  0.88
2011 Skwara B, Góra RW, Zaleśny R, Lipkowski P, Bartkowiak W, Reis H, Papadopoulos MG, Luis JM, Kirtman B. Electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C28. The Journal of Physical Chemistry. A. 115: 10370-81. PMID 21790194 DOI: 10.1021/jp206331n  0.88
2011 Company A, Prat I, Frisch JR, Mas-Ballesté R, Güell M, Juhász G, Ribas X, Münck E, Luis JM, Que L, Costas M. Modeling the cis-oxo-labile binding site motif of non-heme iron oxygenases: water exchange and oxidation reactivity of a non-heme iron(IV)-oxo compound bearing a tripodal tetradentate ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 1622-34. PMID 21268165 DOI: 10.1002/chem.201002297  0.88
2010 Swart M, Güell M, Luis JM, Solà M. Spin-state-corrected Gaussian-type orbital basis sets. The Journal of Physical Chemistry. A. 114: 7191-7. PMID 20553033 DOI: 10.1021/jp102712z  0.88
2010 Garcia-Bosch I, Company A, Frisch JR, Torrent-Sucarrat M, Cardellach M, Gamba I, Güell M, Casella L, Que L, Ribas X, Luis JM, Costas M. O2 activation and selective phenolate ortho hydroxylation by an unsymmetric dicopper mu-eta1:eta1-peroxido complex. Angewandte Chemie (International Ed. in English). 49: 2406-9. PMID 20191646 DOI: 10.1002/anie.200906749  0.88
2009 Luis JM, Reis H, Papadopoulos M, Kirtman B. Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3. The Journal of Chemical Physics. 131: 034116. PMID 19624190 DOI: 10.1063/1.3171615  0.88
2009 Company A, Feng Y, Güell M, Ribas X, Luis JM, Que L, Costas M. Olefin-dependent discrimination between two nonheme HO-FeV=O tautomeric species in catalytic H2O2 epoxidations. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 3359-62. PMID 19229926 DOI: 10.1002/chem.200802597  0.52
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  0.88
2009 Güell M, Luis JM, Siegbahn PEM, Solà M. Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo-copper(II) complex Journal of Biological Inorganic Chemistry. 14: 273-285. PMID 19015901 DOI: 10.1007/s00775-008-0447-7  0.88
2009 Güell M, Luis JM, Solà M, Siegbahn PEM. Theoretical study of the hydroxylation of phenolates by the Cu 2O2(N,N′-dimethylethylenediamine)2 2+ complex Journal of Biological Inorganic Chemistry. 14: 229-242. PMID 18972140 DOI: 10.1007/s00775-008-0443-y  0.88
2008 Güell M, Luis JM, Solà M, Swart M. Importance of the basis set for the spin-state energetics of iron complexes. The Journal of Physical Chemistry. A. 112: 6384-91. PMID 18572904 DOI: 10.1021/jp803441m  0.88
2008 Kirtman B, Luis JM. Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing. The Journal of Chemical Physics. 128: 114101. PMID 18361548 DOI: 10.1063/1.2889950  0.88
2008 Company A, Roques N, Güell M, Mugnaini V, Gómez L, Imaz I, Datcu A, Solà M, Luis JM, Veciana J, Ribas X, Costas M. Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers. Dalton Transactions (Cambridge, England : 2003). 1679-82. PMID 18354763 DOI: 10.1039/b800027c  0.88
2007 Company A, Gómez L, Güell M, Ribas X, Luis JM, Que L, Costas M. Alkane hydroxylation by a nonheme iron catalyst that challenges the heme paradigm for oxygenase action. Journal of the American Chemical Society. 129: 15766-7. PMID 18052284 DOI: 10.1021/ja077761n  0.52
2007 Luis JM, Torrent-Sucarrat M, Christiansen O, Kirtman B. Variational calculation of static and dynamic vibrational nonlinear optical properties. The Journal of Chemical Physics. 127: 084118. PMID 17764240 DOI: 10.1063/1.2770709  0.88
2007 Torrent-Sucarrat M, Geerlings P, Luis JM. Imaginary vibrational modes in polycyclic aromatic hydrocarbons: a challenging test for the hardness profiles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1065-70. PMID 17315253 DOI: 10.1002/cphc.200700011  0.88
2006 Christiansen O, Kongsted J, Paterson MJ, Luis JM. Linear response functions for a vibrational configuration interaction state. The Journal of Chemical Physics. 125: 214309. PMID 17166023 DOI: 10.1063/1.2400226  0.52
2006 Company A, Güell M, Popa D, Benet-Buchholz J, Parella T, Fontrodona X, Llobet A, Solà M, Ribas X, Luis JM, Costas M. Redox-controlled molecular flipper based on a chiral Cu complex. Inorganic Chemistry. 45: 9643-5. PMID 17112258 DOI: 10.1021/ic0618549  0.48
2006 Luis JM, Kirtman B, Christiansen O. A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. The Journal of Chemical Physics. 125: 154114. PMID 17059246 DOI: 10.1063/1.2360944  0.88
2006 Güell M, Matito E, Luis JM, Poater J, Solà M. Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to para-delocalization indexes (PDI). The Journal of Physical Chemistry. A. 110: 11569-74. PMID 17020271 DOI: 10.1021/jp0631329  0.88
2006 Bonness S, Kirtman B, Huix M, Sanchez AJ, Luis JM. Simulation of photoelectron spectra with anharmonicity fully included: Application to the X 2A2<--X 1A1 band of furan. The Journal of Chemical Physics. 125: 014311. PMID 16863302 DOI: 10.1063/1.2210479  0.88
2005 Torrent-Sucarrat M, Duran M, Luis JM, Solà M. Generalizing the breakdown of the maximum hardness and minimum polarizabilities principles for nontotally symmetric vibrations to non-pi-conjugated organic molecules. The Journal of Physical Chemistry. A. 109: 615-21. PMID 16833387 DOI: 10.1021/jp0470804  0.88
2005 Güell M, Poater J, Luis JM, Mó O, Yáñez M, Solà M. Aromaticity analysis of lithium cation/pi complexes of aromatic systems. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 2552-61. PMID 16294351 DOI: 10.1002/cphc.200500216  0.88
2005 Torrent-Sucarrat M, Luis JM, Solà M. The breakdown of the minimum polarizability principle in vibrational motions as an indicator of the most aromatic center. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6024-31. PMID 16047393 DOI: 10.1002/chem.200500223  0.88
2005 Torrent-Sucarrat M, Luis JM, Kirtman B. Variational calculation of vibrational linear and nonlinear optical properties. The Journal of Chemical Physics. 122: 204108. PMID 15945714 DOI: 10.1063/1.1909031  0.88
2005 Luis JM, Torrent-Sucarrat M, Solà M, Bishop DM, Kirtman B. Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene. The Journal of Chemical Physics. 122: 184104. PMID 15918691 DOI: 10.1063/1.1896362  0.88
2004 Torrent-Sucarrat M, Luis JM, Duran M, Sola M. The hardness profile as a tool to detect spurious stationary points in the potential energy surface. The Journal of Chemical Physics. 120: 10914-24. PMID 15268121 DOI: 10.1063/1.1742793  0.88
2004 Luis JM, Bishop DM, Kirtman B. A different approach for calculating Franck-Condon factors including anharmonicity. The Journal of Chemical Physics. 120: 813-22. PMID 15267917 DOI: 10.1063/1.1630566  0.88
2004 Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules. The Journal of Chemical Physics. 120: 6346-55. PMID 15267523 DOI: 10.1063/1.1667465  0.88
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