| Year |
Citation |
Score |
| 2022 |
Sánchez P, Salas CO, Gallardo-Fuentes S, Villegas A, Veloso N, Honores J, Inman M, Isaacs M, Contreras R, Moody CJ, Cisterna J, Brito I, Tapia RA. Phenoxy- and Phenylamino-Heterocyclic Quinones: Synthesis and Preliminary Anti-Pancreatic Cancer Activity. Chemistry & Biodiversity. 19: e202101036. PMID 35581163 DOI: 10.1002/cbdv.202101036 |
0.775 |
|
| 2021 |
Contreras R, Lodeiro L, Rozas-Castro N, Ormazábal-Toledo R. On the role of water in the hydrogen bond network in DESs: an molecular dynamics and quantum mechanical study on the urea-betaine system. Physical Chemistry Chemical Physics : Pccp. PMID 33439167 DOI: 10.1039/d0cp06078j |
0.738 |
|
| 2019 |
Ortega DE, Ormazábal-Toledo R, Contreras R, Matute RA. Theoretical insights into the E1cB/E2 mechanistic dichotomy of elimination reactions. Organic & Biomolecular Chemistry. PMID 31710071 DOI: 10.1039/C9Ob02004G |
0.802 |
|
| 2018 |
Sánchez B, Calderón C, Tapia RA, Contreras R, Campodónico PR. Activation of Electrophile/Nucleophile Pair by a Nucleophilic and Electrophilic Solvation in a SAr Reaction. Frontiers in Chemistry. 6: 509. PMID 30406087 DOI: 10.3389/Fchem.2018.00509 |
0.457 |
|
| 2018 |
Lodeiro L, Contreras R, Ormazábal-Toledo R. How Meaningful Is the Halogen Bonding in 1-Ethyl-3-methyl Imidazolium-Based Ionic Liquids for CO Capture? The Journal of Physical Chemistry. B. PMID 30036060 DOI: 10.1021/Acs.Jpcb.8B04990 |
0.757 |
|
| 2018 |
Sánchez B, Calderón C, Garrido C, Contreras R, Campodónico PR. Solvent effect on a model SNAr reaction in ionic liquid/water mixtures at different compositions New Journal of Chemistry. 42: 9645-9650. DOI: 10.1039/C7Nj04820C |
0.393 |
|
| 2018 |
Gazitúa M, Tapia RA, Contreras R, Campodónico PR. Effect of the nature of the nucleophile and solvent on an SNAr reaction New Journal of Chemistry. 42: 260-264. DOI: 10.1039/C7Nj03212A |
0.452 |
|
| 2017 |
Cedillo A, Contreras R. A Local Extension of the Electrophilicity Index Concept Journal of the Mexican Chemical Society. 56. DOI: 10.29356/Jmcs.V56I3.287 |
0.346 |
|
| 2017 |
Alarcón-Espósito J, Contreras R, Campodónico PR. Iso-solvation effects in mixtures of ionic liquids on the kinetics of a model SNAr reaction New Journal of Chemistry. 41: 13435-13441. DOI: 10.1039/C7Nj03246C |
0.401 |
|
| 2017 |
Calfumán K, Gallardo-Fuentes S, Contreras R, Tapia RA, Campodónico PR. Mechanism for the SNAr reaction of atrazine with endogenous thiols: experimental and theoretical study New J. Chem.. 41: 12671-12677. DOI: 10.1039/C7Nj02708G |
0.796 |
|
| 2016 |
Alarcón-Espósito J, Contreras R, Tapia RA, Campodónico PR. Gutmann's Donor Numbers Correctly Assess the Effect of the Solvent on the Kinetics of SN Ar Reactions in Ionic Liquids. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27506894 DOI: 10.1002/Chem.201602237 |
0.418 |
|
| 2016 |
Gallardo-Fuentes S, Contreras R, Ormazábal-Toledo R. Origins of the ANRORC reactivity in nitroimidazole derivatives Rsc Advances. 6: 25215-25221. DOI: 10.1039/C6Ra00199H |
0.8 |
|
| 2016 |
Gallardo-Fuentes S, Contreras R, Isaacs M, Honores J, Quezada D, Landaeta E, Ormazábal-Toledo R. On the mechanism of CO2 electro-cycloaddition to propylene oxides Journal of Co2 Utilization. 16: 114-120. DOI: 10.1016/J.Jcou.2016.06.007 |
0.779 |
|
| 2015 |
Gazitúa M, Fuentealba P, Contreras R, Ormazábal-Toledo R. Lewis Acidity/Basicity Changes in Imidazolium Based Ionic Liquids Brought About by Impurities. The Journal of Physical Chemistry. B. 119: 13160-6. PMID 26403375 DOI: 10.1021/Acs.Jpcb.5B05305 |
0.785 |
|
| 2015 |
Gallardo-Fuentes S, Contreras R. Mechanistic insights into the ANRORC-like rearrangement between methylhydrazine and 1,2,4-oxadiazole derivatives. Organic & Biomolecular Chemistry. 13: 9439-44. PMID 26247805 DOI: 10.1039/C5Ob01300C |
0.811 |
|
| 2015 |
Alarcón-Espósito J, Tapia RA, Contreras R, Campodónico PR. Changes in the SNAr reaction mechanism brought about by preferential solvation Rsc Advances. 5: 99322-99328. DOI: 10.1039/C5Ra20779G |
0.407 |
|
| 2015 |
Pérez-Méndez C, Contreras R. Quantitative characterization of the global philicity patterns of common diene/dienophile pairs in cycloaddition reactions II: The interacting pair model Tetrahedron Letters. 56: 1767-1770. DOI: 10.1016/J.Tetlet.2015.01.199 |
0.799 |
|
| 2014 |
Cerda-Monje A, Ormazábal-Toledo R, Cárdenas C, Fuentealba P, Contreras R. Regional electrophilic and nucleophilic Fukui functions efficiently highlight the Lewis acidic/basic regions in ionic liquids. The Journal of Physical Chemistry. B. 118: 3696-701. PMID 24617616 DOI: 10.1021/Jp5009994 |
0.785 |
|
| 2014 |
Gallardo-Fuentes S, Tapia RA, Contreras R, Campodónico PR. Site activation effects promoted by intramolecular hydrogen bond interactions in SNAr reactions Rsc Advances. 4: 30638-30643. DOI: 10.1039/C4Ra04725G |
0.815 |
|
| 2014 |
Gazitúa M, Tapia RA, Contreras R, Campodónico PR. Mechanistic pathways of aromatic nucleophilic substitution in conventional solvents and ionic liquids New Journal of Chemistry. 38: 2611-2618. DOI: 10.1039/C4Nj00130C |
0.425 |
|
| 2013 |
Ormazabal-Toledo R, Santos JG, Ríos P, Castro EA, Campodónico PR, Contreras R. Hydrogen bond contribution to preferential solvation in S(N)Ar reactions. The Journal of Physical Chemistry. B. 117: 5908-15. PMID 23597183 DOI: 10.1021/Jp4005295 |
0.785 |
|
| 2013 |
Ormazábal-Toledo R, Contreras R, Tapia RA, Campodónico PR. Specific nucleophile-electrophile interactions in nucleophilic aromatic substitutions. Organic & Biomolecular Chemistry. 11: 2302-9. PMID 23423183 DOI: 10.1039/C3Ob27450K |
0.8 |
|
| 2013 |
Contreras R, Aizman A, Tapia RA, Cerda-Monje A. Lewis molecular acidity of ionic liquids from empirical energy-density models. The Journal of Physical Chemistry. B. 117: 1911-20. PMID 23323706 DOI: 10.1021/Jp3114946 |
0.803 |
|
| 2013 |
Ormazábal-Toledo R, Contreras R, Campodónico PR. Reactivity indices profile: a companion tool of the potential energy surface for the analysis of reaction mechanisms. Nucleophilic aromatic substitution reactions as test case. The Journal of Organic Chemistry. 78: 1091-7. PMID 23289603 DOI: 10.1021/Jo3025048 |
0.803 |
|
| 2013 |
Díaz C, García C, Iturriaga-Vásquez P, Aguirre MJ, Muena JP, Contreras R, Ormazábal-Toledo R, Isaacs M. Experimental and theoretical study on the oxidation mechanism of dopamine in n-octyl pyridinium based ionic liquids–carbon paste modified electrodes Electrochimica Acta. 111: 846-854. DOI: 10.1016/J.Electacta.2013.08.103 |
0.739 |
|
| 2013 |
Castro EA, Cañete A, Campodónico PR, Cepeda M, Pavez P, Contreras R, Santos JG. Kinetic and theoretical study on nucleofugality in the phenolysis of 3-nitrophenyl and 4-nitrophenyl 4-cyanophenyl thionocarbonates Chemical Physics Letters. 572: 130-135. DOI: 10.1016/J.Cplett.2013.04.002 |
0.358 |
|
| 2012 |
Soto-Delgado J, Aizman A, Contreras R, Domingo LR. On the catalytic effect of water in the intramolecular Diels–Alder reaction of quinone systems: a theoretical study. Molecules (Basel, Switzerland). 17: 13687-703. PMID 23169266 DOI: 10.3390/Molecules171113687 |
0.764 |
|
| 2012 |
Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Quantum mechanical continuum solvation models for ionic liquids. The Journal of Physical Chemistry. B. 116: 9122-9. PMID 22734466 DOI: 10.1021/Jp304365V |
0.719 |
|
| 2012 |
Cerda-Monje A, Aizman A, Tapia RA, Chiappe C, Contreras R. Solvent effects in ionic liquids: empirical linear energy-density relationships. Physical Chemistry Chemical Physics : Pccp. 14: 10041-9. PMID 22711339 DOI: 10.1039/C2Cp40619E |
0.814 |
|
| 2012 |
Gonzalez-Suarez M, Aizman A, Soto-Delgado J, Contreras R. Bond Fukui functions as descriptor of the electron density reorganization in π conjugated systems. The Journal of Organic Chemistry. 77: 90-5. PMID 22126265 DOI: 10.1021/Jo201465G |
0.758 |
|
| 2012 |
Ormazábal-Toledo R, Castro EA, Santos JG, Millán D, Cañete A, Contreras R, Campodõnico PR. Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters Journal of Physical Organic Chemistry. 25: 1359-1364. DOI: 10.1002/Poc.3048 |
0.794 |
|
| 2011 |
Ormazábal-Toledo R, Campodónico PR, Contreras R. Are electrophilicity and electrofugality related concepts? A density functional theory study. Organic Letters. 13: 822-4. PMID 21235256 DOI: 10.1021/Ol103033J |
0.744 |
|
| 2011 |
Soto-Delgado J, Aizman A, Contreras R, Domingo LR. A dft study of the regioselectivity in intramolecular diels-alder reactions with formation of a ricyclodecane skeleton Letters in Organic Chemistry. 8: 125-131. DOI: 10.2174/157017811794697494 |
0.768 |
|
| 2010 |
San Martin A, Rovirosa J, Carrasco A, Orejarena S, Soto-Delgado J, Contreras R, Chamy MC. Microbial transformation of marine halogenated sesquiterpenes. Natural Product Communications. 5: 1859-64. PMID 21299107 DOI: 10.1177/1934578X1000501203 |
0.684 |
|
| 2010 |
Soto-Delgado J, Domingo LR, Contreras R. Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels-Alder reactions. Organic & Biomolecular Chemistry. 8: 3678-83. PMID 20526483 DOI: 10.1039/C004628K |
0.766 |
|
| 2010 |
Matute RA, Contreras R, González L. Time-dependent DFT on phytochrome chromophores: A way to the right conformer Journal of Physical Chemistry Letters. 1: 796-801. DOI: 10.1021/Jz900432M |
0.738 |
|
| 2010 |
Soto-Delgado J, Aizman A, Domingo LR, Contreras R. Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions Chemical Physics Letters. 499: 272-277. DOI: 10.1016/J.Cplett.2010.09.068 |
0.753 |
|
| 2010 |
R. Campodónico P, Ormazábal-Toledo R, Aizman A, Contreras R. Permanent group effect on nucleofugality in aryl benzoates Chemical Physics Letters. 498: 221-225. DOI: 10.1016/J.Cplett.2010.08.043 |
0.759 |
|
| 2010 |
Campodónico PR, Aliaga ME, Santos JG, Castro EA, Contreras R. Reactivity of benzohydrazide derivatives towards acetylation reaction. Experimental and theoretical studies Chemical Physics Letters. 488: 86-89. DOI: 10.1016/J.Cplett.2010.01.052 |
0.434 |
|
| 2010 |
Miño G, Contreras R. Non-electrostatic components of short and strong hydrogen bonds induced by compression inside fullerenes Chemical Physics Letters. 486: 119-122. DOI: 10.1016/J.Cplett.2010.01.002 |
0.32 |
|
| 2009 |
Pérez-Méndez C, Fuentealba P, Contreras R. On the Gas-Phase Electronic Chemical Potential of Anions. Journal of Chemical Theory and Computation. 5: 2944-2949. PMID 26609975 DOI: 10.1021/Ct900164A |
0.794 |
|
| 2009 |
Castro EA, Aliaga M, Campodónico PR, Cepeda M, Contreras R, Santos JG. Experimental and theoretical studies on the nucleofugality patterns in the aminolysis and phenolysis of S-aryl O-aryl thiocarbonates. The Journal of Organic Chemistry. 74: 9173-9. PMID 19908875 DOI: 10.1021/Jo902005Y |
0.398 |
|
| 2009 |
Centeno J, Contreras R, Fuentealba P. Endohedral cluster of Li(10)O with T(d) symmetry. The Journal of Physical Chemistry. A. 113: 13451-6. PMID 19852445 DOI: 10.1021/Jp902665P |
0.507 |
|
| 2009 |
Areche C, San-Martín A, Rovirosa J, Soto-Delgado J, Contreras R. An unusual halogenated meroditerpenoid from Stypopodium flabelliforme: studies by NMR spectroscopic and computational methods. Phytochemistry. 70: 1315-20. PMID 19698963 DOI: 10.1016/J.Phytochem.2009.07.017 |
0.696 |
|
| 2009 |
Miño G, Contreras R. On the role of short and strong hydrogen bonds on the mechanism of action of a model chymotrypsine active site. The Journal of Physical Chemistry. A. 113: 5769-72. PMID 19385633 DOI: 10.1021/Jp902756X |
0.368 |
|
| 2009 |
Guerra D, Contreras R, Cedillo A, Aizman A, Fuentealba P. On the principle of spin potential equalization. The Journal of Physical Chemistry. A. 113: 1390-6. PMID 19149464 DOI: 10.1021/Jp8066348 |
0.67 |
|
| 2009 |
Pérez-Méndez C, Fuentealba P, Contreras R. On the gas-phase electronic chemical potential of anions Journal of Chemical Theory and Computation. 5: 2944-2949. DOI: 10.1021/ct900164a |
0.77 |
|
| 2009 |
Soto-Delgado J, Domingo LR, Contreras R. Understanding the influence of Lewis acids in the regioselectivity of the Diels-Alder reactions of 2-methoxy-5-methyl-1,4-benzoquinone: A DFT study Journal of Molecular Structure: Theochem. 902: 103-108. DOI: 10.1016/J.Theochem.2009.02.025 |
0.754 |
|
| 2009 |
Alzate-Morales JH, Caballero J, Gonzalez-Nilo FD, Contreras R. A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site Chemical Physics Letters. 479: 149-155. DOI: 10.1016/J.Cplett.2009.08.020 |
0.336 |
|
| 2009 |
Campodónico PR, Aizman A, Contreras R. Electrophilicity of quinones and its relationship with hydride affinity Chemical Physics Letters. 471: 168-173. DOI: 10.1016/J.Cplett.2009.02.015 |
0.33 |
|
| 2009 |
Gonzalez-Suarez M, Aizman A, Contreras R. Phenomenological chemical reactivity theory for mobile electrons Theoretical Chemistry Accounts. 126: 45-54. DOI: 10.1007/S00214-009-0674-1 |
0.395 |
|
| 2009 |
Padilla L, Contreras R, Aizman A. Theoretical study of solvent effects in the 1,3 rearrangement in the allyl–fluoride system in polar media International Journal of Quantum Chemistry. 36: 483-488. DOI: 10.1002/Qua.560360850 |
0.39 |
|
| 2009 |
Soto-Delgado J, Domingo LR, Araya-Maturana R, Contreras R. Understanding the stereo- and regioselectivities of the polar diels-alder reactions between 2-acetyl-1,4-benzoquinone and methyl substituted 1,3-butadienes: A dft study Journal of Physical Organic Chemistry. 22: 578-584. DOI: 10.1002/Poc.1473 |
0.762 |
|
| 2008 |
Matute RA, Contreras R, Pérez-Hernández G, González L. The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory. The Journal of Physical Chemistry. B. 112: 16253-6. PMID 19368024 DOI: 10.1021/Jp807471E |
0.751 |
|
| 2008 |
Campodónico PR, Contreras R. Structure-reactivity relationships for electrophilic sugars in interaction with nucleophilic biological targets. Bioorganic & Medicinal Chemistry. 16: 3184-90. PMID 18165016 DOI: 10.1016/J.Bmc.2007.12.018 |
0.318 |
|
| 2008 |
Pérez P, Domingo LR, Aizman A, Contreras R. Chapter 9 The electrophilicity index in organic chemistry Theoretical and Computational Chemistry. 19: 139-201. DOI: 10.1016/S1380-7323(07)80010-0 |
0.606 |
|
| 2008 |
Campodónico PR, Andrés J, Aizman A, Contreras R. Proton transport catalysis in intramolecular rearrangements: A density functional theory study Chemical Physics Letters. 464: 271-275. DOI: 10.1016/J.Cplett.2008.09.032 |
0.365 |
|
| 2008 |
Contreras R, Galván M, Oliva M, Safont VS, Andrés J, Guerra D, Aizman A. Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid Chemical Physics Letters. 457: 216-221. DOI: 10.1016/J.Cplett.2008.03.067 |
0.593 |
|
| 2007 |
Alzate-Morales JH, Tiznado W, Santos JC, Cárdenas C, Contreras R. Theoretical study on CDK2 inhibitors using a global softness obtained from the density of states. The Journal of Physical Chemistry. B. 111: 3293-7. PMID 17388447 DOI: 10.1021/Jp064549H |
0.713 |
|
| 2007 |
Cedillo A, Contreras R, Galván M, Aizman A, Andrés J, Safont VS. Nucleophilicity index from perturbed electrostatic potentials. The Journal of Physical Chemistry. A. 111: 2442-7. PMID 17388330 DOI: 10.1021/Jp068459O |
0.387 |
|
| 2007 |
Campodónico PR, Pérez C, Aliaga M, Gazitúa M, Contreras R. Electrofugality index for benzhydryl derivatives Chemical Physics Letters. 447: 375-378. DOI: 10.1016/J.Cplett.2007.09.042 |
0.355 |
|
| 2007 |
Meneses L, Araya A, Pilaquinga F, Contreras R, Fuentealba P. Local hardness: An application to electrophilic additions Chemical Physics Letters. 446: 170-175. DOI: 10.1016/J.Cplett.2007.07.092 |
0.745 |
|
| 2007 |
Guerra D, Fuentealba P, Aizman A, Contreras R. β-Scission of thioimidoyl radicals (R1-N-C{radical dot}{double bond, long}S-R2): A theoretical scale of radical leaving group ability Chemical Physics Letters. 443: 383-388. DOI: 10.1016/J.Cplett.2007.06.053 |
0.707 |
|
| 2007 |
Campodónico PR, Andrés J, Aizman A, Contreras R. Nucleofugality index in α-elimination reactions Chemical Physics Letters. 439: 177-182. DOI: 10.1016/J.Cplett.2007.03.022 |
0.36 |
|
| 2006 |
Jaramillo P, Pérez P, Contreras R, Tiznado W, Fuentealba P. Definition of a nucleophilicity scale. The Journal of Physical Chemistry. A. 110: 8181-7. PMID 16805506 DOI: 10.1021/Jp057351Q |
0.749 |
|
| 2006 |
Castro EA, Campodónico PR, Contreras R, Fuentealba P, Santos JG, Leis JR, García-Río L, Saez JA, Domingo LR. Experimental and theoretical study on the substitution reactions of aryl 2,4-dinitrophenyl carbonates with quinuclidines Tetrahedron. 62: 2555-2562. DOI: 10.1016/J.Tet.2005.12.044 |
0.618 |
|
| 2006 |
Meneses L, Fuentealba P, Contreras R. On the variations of electronic chemical potential and chemical hardness induced by solvent effects Chemical Physics Letters. 433: 54-57. DOI: 10.1016/J.Cplett.2006.10.124 |
0.712 |
|
| 2006 |
Guerra D, Castillo R, Andrés J, Fuentealba P, Aizman A, Contreras R. Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions Chemical Physics Letters. 424: 437-442. DOI: 10.1016/J.Cplett.2006.04.092 |
0.724 |
|
| 2006 |
Campodonico PR, Aizman A, Contreras R. Group electrophilicity as a model of nucleofugality in nucleophilic substitution reactions Chemical Physics Letters. 422: 340-344. DOI: 10.1016/J.Cplett.2006.02.083 |
0.394 |
|
| 2006 |
Campodónico PR, Aizman A, Contreras R. Empirical scale of nucleophilicity for substituted pyridines Chemical Physics Letters. 422: 204-209. DOI: 10.1016/J.Cplett.2006.02.045 |
0.358 |
|
| 2006 |
Guerra D, Contreras R, Pérez P, Fuentealba P. Hardness and softness kernels, and related indices in the spin polarized version of density functional theory Chemical Physics Letters. 419: 37-43. DOI: 10.1016/J.Cplett.2005.11.039 |
0.719 |
|
| 2006 |
Domingo LR, Pérez P, Contreras R. π-strain-induced electrophilicity in small cycloalkynes: A DFT analysis of the polar cycloaddition of cyclopentyne towards enol ethers European Journal of Organic Chemistry. 498-506. DOI: 10.1002/Ejoc.200500466 |
0.572 |
|
| 2005 |
Pérez P, Andrés J, Safont VS, Contreras R, Tapia O. Exploring two-state reactivity pathways in the cycloaddition reactions of triplet methylene. The Journal of Physical Chemistry. A. 109: 4178-84. PMID 16833743 DOI: 10.1021/Jp044701K |
0.519 |
|
| 2005 |
Tiznado W, Chamorro E, Contreras R, Fuentealba P. Comparison among four different ways to condense the Fukui function. The Journal of Physical Chemistry. A. 109: 3220-4. PMID 16833651 DOI: 10.1021/Jp0450787 |
0.757 |
|
| 2005 |
Campodónico PR, Fuentealba P, Castro EA, Santos JG, Contreras R. Relationships between the electrophilicity index and experimental rate coefficients for the aminolysis of thiolcarbonates and dithiocarbonates Journal of Organic Chemistry. 70: 1754-1760. PMID 15730298 DOI: 10.1021/Jo048127K |
0.581 |
|
| 2005 |
Domingo LR, Pérez P, Contreras R. A DFT analysis of the strain-induced regioselective[2+2]cycloaddition of benzyne possessing fused four-membered ring Letters in Organic Chemistry. 2: 68-73. DOI: 10.2174/1570178053399958 |
0.569 |
|
| 2005 |
Meneses L, Fuentealba P, Contreras R. Relationship between the electrophilicity of substituting agents and substrate selectivity in Friedel-Crafts reactions Tetrahedron. 61: 831-836. DOI: 10.1016/J.Tet.2004.11.038 |
0.738 |
|
| 2005 |
Aizman A, Contreras R, Pérez P. Relationship between local electrophilicity and rate coefficients for the hydrolysis of carbenium ions Tetrahedron. 61: 889-895. DOI: 10.1016/J.Tet.2004.11.014 |
0.537 |
|
| 2005 |
Contreras R, Andrés J, Domingo LR, Castillo R, Pérez P. Effect of electron-withdrawing substituents on the electrophilicity of carbonyl carbons Tetrahedron. 61: 417-422. DOI: 10.1016/J.Tet.2004.10.085 |
0.589 |
|
| 2004 |
Santos JC, Tiznado W, Contreras R, Fuentealba P. Sigma-pi separation of the electron localization function and aromaticity. The Journal of Chemical Physics. 120: 1670-3. PMID 15268298 DOI: 10.1063/1.1635799 |
0.759 |
|
| 2004 |
Aizman A, Contreras R. BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è.. Journal of the Chilean Chemical Society. 49: 107-111. DOI: 10.4067/S0717-97072004000200001 |
0.407 |
|
| 2004 |
Aurell MJ, Domingo LR, Pérez P, Contreras R. A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes Tetrahedron. 60: 11503-11509. DOI: 10.1016/J.Tet.2004.09.057 |
0.599 |
|
| 2004 |
Domingo LR, Pérez P, Contreras R. Reactivity of the carbon-carbon double bond towards nucleophilic additions. A DFT analysis Tetrahedron. 60: 6585-6591. DOI: 10.1016/J.Tet.2004.06.003 |
0.59 |
|
| 2004 |
Rivas P, Zapata-Torres G, Melin J, Contreras R. Probing the hydride transfer process in the lumiflavine - 1-methylnicotinamide model system using group softness Tetrahedron. 60: 4189-4196. DOI: 10.1016/J.Tet.2004.03.044 |
0.357 |
|
| 2004 |
Santos JC, Chamorro E, Contreras R, Fuentealba P. Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y Chemical Physics Letters. 383: 612-616. DOI: 10.1016/J.Cplett.2003.11.083 |
0.755 |
|
| 2004 |
Meneses L, Tiznado W, Contreras R, Fuentealba P. A proposal for a new local hardness as selectivity index Chemical Physics Letters. 383: 181-187. DOI: 10.1016/J.Cplett.2003.11.019 |
0.776 |
|
| 2004 |
Campodonico P, Santos JG, Andres J, Contreras R. Relationship between nucleophilicity/electrophilicity indices and reaction mechanisms for the nucleophilic substitution reactions of carbonyl compounds Journal of Physical Organic Chemistry. 17: 273-281. DOI: 10.1002/Poc.719 |
0.453 |
|
| 2003 |
Domingo LR, Pérez P, Contreras R. Electronic contributions to the sigma(p) parameter of the Hammett equation. The Journal of Organic Chemistry. 68: 6060-2. PMID 12868951 DOI: 10.1021/Jo030072J |
0.532 |
|
| 2003 |
Domingo LR, José Aurell M, Pérez P, Contreras R. Origin of the synchronicity on the transition structures of polar Diels-Alder reactions. Are these reactions [4 + 2] processes? The Journal of Organic Chemistry. 68: 3884-90. PMID 12737567 DOI: 10.1021/Jo020714N |
0.616 |
|
| 2003 |
Matus MH, Contreras R, Cedillo A, Galván M. Wave function instabilities in the cis–trans isomerization and singlet–triplet energy gaps in a push–pull compound The Journal of Chemical Physics. 119: 4112-4116. DOI: 10.1063/1.1592492 |
0.32 |
|
| 2003 |
Aparicio F, Contreras R, Galván M, Cedillo A. Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO2, CO2-, SO3-) Peroxides with Solvent Effects The Journal of Physical Chemistry A. 107: 10098-10104. DOI: 10.1021/Jp034936G |
0.387 |
|
| 2003 |
Melin J, Aparicio F, Galván M, Fuentealba P, Contreras R. Chemical reactivity in the {N, NS, v(r)} space Journal of Physical Chemistry A. 107: 3831-3835. DOI: 10.1021/Jp034195J |
0.575 |
|
| 2003 |
Contreras R, Andres J, Safont VS, Campodonico P, Santos JG. A theoretical study on the relationship between nucleophilicity and ionization potentials in solution phase Journal of Physical Chemistry A. 107: 5588-5593. DOI: 10.1021/Jp0302865 |
0.338 |
|
| 2003 |
Pérez P, Domingo LR, Aurell MJ, Contreras R. Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions Tetrahedron. 59: 3117-3125. DOI: 10.1016/S0040-4020(03)00374-0 |
0.6 |
|
| 2003 |
Gómez B, Fuentealba P, Contreras R. The maximum hardness and minimum polarizability principles as the basis for the study of reaction profiles Theoretical Chemistry Accounts. 110: 421-427. DOI: 10.1007/S00214-003-0497-4 |
0.632 |
|
| 2002 |
Pérez P, Toro-Labbé A, Aizman A, Contreras R. Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations. The Journal of Organic Chemistry. 67: 4747-52. PMID 12098284 DOI: 10.1021/Jo020255Q |
0.677 |
|
| 2002 |
Santos JC, Contreras R, Chamorro E, Fuentealba P. Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites Journal of Chemical Physics. 116: 4311-4316. DOI: 10.1063/1.1449944 |
0.748 |
|
| 2002 |
Chamorro E, Santos JC, Gómez B, Contreras R, Fuentealba P. The bonding nature of some simple sigmatropic transition states from the topological analysis of the electron localization function Journal of Physical Chemistry A. 106: 11533-11539. DOI: 10.1021/Jp025958Q |
0.768 |
|
| 2002 |
Domingo LR, Aurell MJ, Pérez P, Contreras R. Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions Journal of Physical Chemistry A. 106: 6871-6875. DOI: 10.1021/Jp020715J |
0.582 |
|
| 2002 |
Gómez B, Chattaraj PK, Chamorro E, Contreras R, Fuentealba P. A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of meta-substituted molecules through reactivity and selectivity profiles Journal of Physical Chemistry A. 106: 11227-11233. DOI: 10.1021/Jp020437O |
0.698 |
|
| 2002 |
Aizman A, Contreras R, Galván M, Cedillo A, Santos JC, Chamorro E. The Markovnikov regioselectivity rule in the light of site activation models Journal of Physical Chemistry A. 106: 7844-7849. DOI: 10.1021/Jp020214Y |
0.713 |
|
| 2002 |
Pérez P, Aizman aA, Contreras R. Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes Journal of Physical Chemistry A. 106: 3964-3966. DOI: 10.1021/Jp014664M |
0.545 |
|
| 2002 |
Perez P, Andres J, Safont VS, Tapia O, Contreras R. Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena Journal of Physical Chemistry A. 106: 5353-5357. DOI: 10.1021/Jp014236G |
0.491 |
|
| 2002 |
Domingo LR, Arnó M, Contreras R, Pérez P. Density functional theory study for the cycloaddition of 1,3-butadienes with dimethyl acetylenedicarboxylate. Polar stepwise vs concerted mechanisms Journal of Physical Chemistry A. 106: 952-961. DOI: 10.1021/Jp012603I |
0.631 |
|
| 2002 |
Domingo LR, Aurell MJ, Pérez P, Contreras R. Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions Tetrahedron. 58: 4417-4423. DOI: 10.1016/S0040-4020(02)00410-6 |
0.568 |
|
| 2001 |
Pérez P, Toro-Labbé A, Contreras R. Solvent effects on electrophilicity. Journal of the American Chemical Society. 123: 5527-31. PMID 11389635 DOI: 10.1021/Ja004105D |
0.583 |
|
| 2001 |
Chamorro E, Fuentealba P, Contreras R. Higher order derivatives for nuclear indexes in the framework of density functional theory Journal of Chemical Physics. 115: 6822-6826. DOI: 10.1063/1.1394755 |
0.695 |
|
| 2001 |
Chamorro E, Santos JC, Gómez B, Contreras R, Fuentealba P. Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene Journal of Chemical Physics. 114: 23-24. DOI: 10.1063/1.1328397 |
0.789 |
|
| 2000 |
Chamorro E, Contreras R, Fuentealba P. Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory Journal of Chemical Physics. 113: 10861-10866. DOI: 10.1063/1.1327265 |
0.695 |
|
| 2000 |
Fuentealba P, Pérez P, Contreras R. On the condensed Fukui function Journal of Chemical Physics. 113: 2544-2551. DOI: 10.1063/1.1305879 |
0.684 |
|
| 2000 |
Pérez P, Toro-Labbé A, Contreras R. Global and Local Analysis of the Gas-Phase Acidity of Haloacetic Acids Journal of Physical Chemistry A. 104: 5882-5887. DOI: 10.1021/Jp994178N |
0.625 |
|
| 2000 |
Pérez P, Toro-Labbé †aA, Contreras R. A Semiquantitative Description of Electrostatics and Polarization Substituent Effects: Gas-Phase Acid−Base Equilibria as Test Cases Journal of Physical Chemistry A. 104: 11993-11998. DOI: 10.1021/Jp0025734 |
0.578 |
|
| 2000 |
Pérez P, Simón-Manso Y, Aizman A, Fuentealba P, Contreras R. Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity Journal of the American Chemical Society. 122: 4756-4762. DOI: 10.1021/Ja994108U |
0.701 |
|
| 2000 |
Chattaraj PK, Fuentealba P, Gómez B, Contreras R. Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies Journal of the American Chemical Society. 122: 348-351. DOI: 10.1021/Ja992337A |
0.525 |
|
| 1999 |
Pérez P, Toro-Labbé A, Contreras R. HSAB Analysis of Charge Transfer in the Gas-Phase Acid-Base Equilibria of Alkyl-Substituted Alcohols Journal of Physical Chemistry A. 103: 11246-11249. DOI: 10.1021/Jp992606J |
0.667 |
|
| 1999 |
Contreras R, Domingo LR, Andrés J, Pérez P, Tapia O. Nonlocal (Pair Site) Reactivity from Second-Order Static Density Response Function: Gas- and Solution-Phase Reactivity of the Acetaldehyde Enolate as a Test Case Journal of Physical Chemistry A. 103: 1367-1375. DOI: 10.1021/Jp982801I |
0.528 |
|
| 1999 |
Pérez P, Contreras R, Aizman A. Sites of protonation of N2-substituted N1,N1-dimethyl formamidines from regional reactivity indices Journal of Molecular Structure: Theochem. 493: 267-273. DOI: 10.1016/S0166-1280(99)00248-1 |
0.522 |
|
| 1999 |
Pérez P, Zapata‐Torres G, Parra‐Mouchet J, Contreras R. Basicity And Solvent Effects On Hydrogen Bonding In Nr3 ... Hcooh (R = H, Ch3) Model Systems International Journal of Quantum Chemistry. 74: 387-394. DOI: 10.1002/(Sici)1097-461X(1999)74:4<387::Aid-Qua2>3.0.Co;2-O |
0.579 |
|
| 1998 |
Contreras R, Safont VS, Pérez P, Andrés J, Moliner V, Tapia O. A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems Journal of Molecular Structure-Theochem. 426: 277-288. DOI: 10.1016/S0166-1280(97)00329-1 |
0.409 |
|
| 1998 |
Pérez P, Contreras R. A theoretical analysis of the gas-phase protonation of hydroxylamine, methyl-derivatives and aliphatic amino acids Chemical Physics Letters. 293: 239-244. DOI: 10.1016/S0009-2614(98)00768-4 |
0.559 |
|
| 1998 |
Contreras R, Andrés J, Pérez P, Aizman A, Tapia O. Theory of non-local (pair site) reactivity from model static-density response functions Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 183-191. DOI: 10.1007/S002140050322 |
0.392 |
|
| 1998 |
Contreras R, Safont VS, Andrés J, Pérez P, Aizman A, Tapia O. Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone Theoretical Chemistry Accounts. 99: 60-63. DOI: 10.1007/S002140050303 |
0.602 |
|
| 1997 |
Mendizábal F, Contreras R, Aizman A. Molecular modelling of lithium intercalation in 1T-TiS2 Journal of Physics Condensed Matter. 9: 3011-3021. DOI: 10.1088/0953-8984/9/14/015 |
0.638 |
|
| 1997 |
Pérez P, Contreras R, Aizman A. Relationship between solvation energy, chemical potential and hardness variations Journal of Molecular Structure-Theochem. 390: 169-175. DOI: 10.1016/S0166-1280(96)04771-9 |
0.562 |
|
| 1997 |
Pérez P, Contreras R, Vela A, Tapia O. Relationship between the electronic chemical potential and proton transfer barriers Chemical Physics Letters. 269: 419-427. DOI: 10.1016/S0009-2614(97)00313-8 |
0.393 |
|
| 1996 |
Pérez P, Contreras R, Aizman A. Electrostatic and non-electrostatic contributions to hydrogen bonding and proton transfer in solution phase The Journal of Physical Chemistry. 100: 19326-19332. DOI: 10.1021/Jp960555+ |
0.569 |
|
| 1996 |
Pérez P, Contreras R, Aizman A. Solvation energies from the linear response function of density functional theory Chemical Physics Letters. 260: 236-242. DOI: 10.1016/0009-2614(96)00873-1 |
0.559 |
|
| 1996 |
Pérez P, Contreras R. Analysis of gas phase proton transfer using density functional theory. The H2O ⋯ HX (XF, Cl and OH) system Chemical Physics Letters. 256: 15-20. DOI: 10.1016/0009-2614(96)00437-X |
0.567 |
|
| 1996 |
Pérez P, Contreras R. Molecular modelling of the photoconduction mechanism by charged solitons intrans-polyacetylene: I Molecular Engineering. 6: 229-237. DOI: 10.1007/Bf01886372 |
0.557 |
|
| 1995 |
Mendizabal F, Contreras R, Aizman A. The electronic chemical potential as a basis for a cluster model approximation for intercalation of Li in 1T - TiS2 Journal of Molecular Structure: Theochem. 335: 161-166. DOI: 10.1016/0166-1280(94)03996-X |
0.627 |
|
| 1995 |
Mendizabal F, Contreras R, Aizman A. A model for the charge capacity of 1T-TiS2 intercalated with Li International Journal of Quantum Chemistry. 56: 819-823. DOI: 10.1002/Qua.560560618 |
0.594 |
|
| 1994 |
Contreras RR, Mendizabal F, Aizman AJ. Energy-density relationships for the treatment of ion solvation within density-functional theory. Physical Review. A. 49: 3439-3444. PMID 9910641 DOI: 10.1103/Physreva.49.3439 |
0.544 |
|
| 1993 |
Lahsen J, Toro-Labbe A, Contreras R, Aizman A. Desolvation effects on the dissociation energy of diatomic molecules: ab initio study of the dissociation of Li-F in polar media Theoretical Chemistry Accounts. 86: 211-217. DOI: 10.1007/Bf01130817 |
0.575 |
|
| 1991 |
Diaz C, Aizman A, Contreras R, Gonzalez G. Reactivity of sulfur(ii) compounds. chemical properties and frontier molecular orbital analysis Phosphorus, Sulfur, and Silicon and the Related Elements. 55: 219-228. DOI: 10.1080/10426509108045944 |
0.311 |
|
| 1986 |
Contreras R, Aizman A, Parra J. Theoretical study of alkoxide ion solvation and its effect on the relative acidity of alcohols in DMSO Chemical Physics Letters. 127: 169-171. DOI: 10.1016/S0009-2614(86)80249-4 |
0.338 |
|
| 1986 |
Contreras R, Aizman A. On the SCF theory of continuum solvent effects representation II. Quantum chemical calculation of thermodynamic properties of some acid‐base equilibria in solution International Journal of Quantum Chemistry. 30: 573-584. DOI: 10.1002/Qua.560300751 |
0.415 |
|
| 1985 |
Klopman G, Contreras R, Rosenkranz HS, Waters MD. Structure-genotoxic activity relationships of pesticides: comparison of the results from several short-term assays. Mutation Research. 147: 343-56. PMID 3932848 DOI: 10.1016/0165-1161(85)90003-2 |
0.499 |
|
| 1985 |
Klopman G, Contreras R. Use of artificial intelligence in structure-activity correlations of anticonvulsant drugs. Molecular Pharmacology. 27: 86-93. PMID 3838106 |
0.444 |
|
| 1985 |
Contreras R, Klopman G. Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water Canadian Journal of Chemistry. 63: 1746-1749. DOI: 10.1139/V85-293 |
0.536 |
|
| 1985 |
Contreras R, Aizman A. On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects International Journal of Quantum Chemistry. 27: 293-301. DOI: 10.1002/Qua.560270307 |
0.386 |
|
| 1984 |
Constanciel R, Contreras R. Self consistent field theory of solvent effects representation by continuum models: Introduction of desolvation contribution Theoretical Chemistry Accounts. 65: 1-11. DOI: 10.1007/Bf02427575 |
0.3 |
|
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