| Year |
Citation |
Score |
| 2023 |
Iglesias-Reguant A, Reis H, Medved' M, Ośmiałowski B, Zaleśny R, Luis JM. Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes. Physical Chemistry Chemical Physics : Pccp. PMID 37466634 DOI: 10.1039/d3cp02412a |
0.784 |
|
| 2023 |
Besalú-Sala P, Voityuk AA, Luis JM, Solà M. Effect of external electric fields in the charge transfer rates of donor-acceptor dyads: A straightforward computational evaluation. The Journal of Chemical Physics. 158. PMID 37358217 DOI: 10.1063/5.0148941 |
0.4 |
|
| 2023 |
Iglesias-Reguant A, Reis H, Medveď M, Luis JM, Zaleśny R. A new computational tool for interpreting the infrared spectra of molecular complexes. Physical Chemistry Chemical Physics : Pccp. PMID 37043249 DOI: 10.1039/d2cp03562f |
0.781 |
|
| 2022 |
Iglesias-Reguant A, Zielak-Milewska J, Misiaszek T, Zaleśny R, Luis JM, Ośmiałowski B. Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy. The Journal of Organic Chemistry. PMID 36317734 DOI: 10.1021/acs.joc.2c01660 |
0.772 |
|
| 2021 |
Besalú-Sala P, Voityuk AA, Luis JM, Solà M. Evaluation of charge-transfer rates in fullerene-based donor-acceptor dyads with different density functional approximations. Physical Chemistry Chemical Physics : Pccp. 23: 5376-5384. PMID 33645598 DOI: 10.1039/d0cp06510b |
0.461 |
|
| 2020 |
Besalú-Sala P, Luis JM, Solà M. Bingel-Hirsch Addition of Diethyl Bromomalonate to Ion-Encapsulated Fullerenes M@C (M=Ø, Li, Na, K, Mg, Ca, and Cl). Chemistry (Weinheim An Der Bergstrasse, Germany). 26: 14481-14487. PMID 33463815 DOI: 10.1002/Chem.202003208 |
0.468 |
|
| 2020 |
Besalú-Sala P, Sitkiewicz SP, Salvador P, Matito E, Luis JM. A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities. Physical Chemistry Chemical Physics : Pccp. PMID 32441724 DOI: 10.1039/D0Cp01291B |
0.357 |
|
| 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 |
0.788 |
|
| 2019 |
Fernández S, Franco F, Casadevall C, Martin-Diaconescu V, Luis JM, Lloret-Fillol J. A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes. Journal of the American Chemical Society. PMID 31820956 DOI: 10.1021/Jacs.9B06633 |
0.765 |
|
| 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 |
0.314 |
|
| 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 |
0.417 |
|
| 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 |
0.636 |
|
| 2018 |
Planas O, Roldán-Gómez S, Martin-Diaconescu V, Luis JM, Company A, Ribas X. Mechanistic insights into the S2-type reactivity of aryl-Co(iii) masked-carbenes for C-C bond forming transformations. Chemical Science. 9: 5736-5746. PMID 30079183 DOI: 10.1039/C8Sc00851E |
0.347 |
|
| 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 |
0.351 |
|
| 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 |
0.504 |
|
| 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 |
0.311 |
|
| 2018 |
Call A, Franco F, Kandoth N, Fernández S, González-Béjar M, Pérez-Prieto J, Luis JM, Lloret-Fillol J. Understanding light-driven H evolution through the electronic tuning of aminopyridine cobalt complexes. Chemical Science. 9: 2609-2619. PMID 29675253 DOI: 10.1039/C7Sc04328G |
0.776 |
|
| 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 |
0.653 |
|
| 2018 |
Postils V, Rodríguez M, Sabenya G, Conde A, Díaz-Requejo MM, Pérez PJ, Costas M, Solà M, Luis JM. Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization Acs Catalysis. 8: 4313-4322. DOI: 10.1021/Acscatal.7B03935 |
0.529 |
|
| 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 |
0.335 |
|
| 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 |
0.359 |
|
| 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 |
0.318 |
|
| 2017 |
Zaleśny R, Chołuj M, Kozłowska J, Bartkowiak W, Luis JM. Vibrational nonlinear optical properties of spatially confined weakly bound complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28848981 DOI: 10.1039/C7Cp04259K |
0.409 |
|
| 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 |
0.351 |
|
| 2017 |
Garcia-Borràs M, Osuna S, Luis JM, Solà M. Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures. Chemical Communications (Cambridge, England). 53: 4140-4143. PMID 28352903 DOI: 10.1039/C7Cc01750B |
0.494 |
|
| 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 |
0.354 |
|
| 2017 |
Garcia-Borràs M, Luis JM, Solà M, Osuna S. The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes Inorganica Chimica Acta. 468: 38-48. DOI: 10.1016/J.Ica.2017.07.044 |
0.496 |
|
| 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 |
0.328 |
|
| 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 |
0.403 |
|
| 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 |
0.335 |
|
| 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 |
0.569 |
|
| 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 |
0.531 |
|
| 2016 |
He H, Li Y, Yang H, Yu D, Li S, Wu D, Hou J, Zhong R, Zhou Z, Gu F, Luis JM, Li Z. Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair The Journal of Physical Chemistry C. 121: 958-968. DOI: 10.1021/Acs.Jpcc.6B11919 |
0.333 |
|
| 2016 |
Serra J, Whiteoak CJ, Acuna-Pares F, Font M, Luis JM, Lloret-Fillol J, Ribas X. ChemInform Abstract: Oxidant-Free Au(I)-Catalyzed Halide Exchange and C(sp2)-O Bond Forming Reactions. Cheminform. 47: no-no. DOI: 10.1002/CHIN.201613185 |
0.626 |
|
| 2015 |
Zaleśny R, Baranowska-Łączkowska A, Medveď M, Luis JM. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities. Journal of Chemical Theory and Computation. 11: 4119-28. PMID 26575907 DOI: 10.1021/Acs.Jctc.5B00434 |
0.371 |
|
| 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 |
0.658 |
|
| 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 |
0.637 |
|
| 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 |
0.521 |
|
| 2015 |
Zaleśny R, Góra RW, Luis JM, Bartkowiak W. On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement. Physical Chemistry Chemical Physics : Pccp. 17: 21782-6. PMID 26247540 DOI: 10.1039/C5Cp02865E |
0.39 |
|
| 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 |
0.483 |
|
| 2014 |
Reis H, Luis JM, Garcia Borràs M, Kirtman B. Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials. Journal of Chemical Theory and Computation. 10: 236-42. PMID 26579906 DOI: 10.1021/Ct400938A |
0.57 |
|
| 2014 |
Rovira M, Font M, Acuña-Parés F, Parella T, Luis JM, Lloret-Fillol J, Ribas X. Aryl-copper(III)-acetylides as key intermediates in Csp2-Csp model couplings under mild conditions. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10005-10. PMID 25042813 DOI: 10.1002/Chem.201402711 |
0.649 |
|
| 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 |
0.657 |
|
| 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 |
0.518 |
|
| 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 |
0.648 |
|
| 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 |
0.657 |
|
| 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. DOI: 10.1038/ncomms5373 |
0.629 |
|
| 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 FeIV(O)(Pytacn) species cannot react with the water molecule to form the O-O bond Inorganic Chemistry. 53: 5474-5485. DOI: 10.1021/ic500108g |
0.625 |
|
| 2014 |
Torres O, Roglans A, Pla-Quintana A, Luis JM, Solà M. Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation Journal of Organometallic Chemistry. 768: 15-22. DOI: 10.1016/J.Jorganchem.2014.06.014 |
0.54 |
|
| 2014 |
Rovira M, Font M, Acuña-Parés F, Parella T, Luis JM, Lloret-Fillol J, Ribas X. Aryl-copper(III)-acetylides as key intermediates in Csp2-C sp model couplings under mild conditions Chemistry - a European Journal. 20: 10005-10010. DOI: 10.1002/chem.201402711 |
0.625 |
|
| 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 |
0.658 |
|
| 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 |
0.496 |
|
| 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 |
0.497 |
|
| 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 |
0.432 |
|
| 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 |
0.643 |
|
| 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 |
0.591 |
|
| 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 |
0.405 |
|
| 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 |
0.347 |
|
| 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 |
0.512 |
|
| 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 |
0.493 |
|
| 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 |
0.351 |
|
| 2013 |
Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Back Cover: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. Int. Ed. 35/2013) Angewandte Chemie International Edition. 52: 9332-9332. DOI: 10.1002/Anie.201305725 |
0.448 |
|
| 2013 |
Garcia‐Borràs M, Osuna S, Swart M, Luis JM, Solà M. Rücktitelbild: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. 35/2013) Angewandte Chemie. 125: 9502-9502. DOI: 10.1002/Ange.201305725 |
0.45 |
|
| 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 |
0.53 |
|
| 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 |
0.672 |
|
| 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 |
0.35 |
|
| 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 |
0.487 |
|
| 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 |
0.322 |
|
| 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 |
0.603 |
|
| 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 |
0.341 |
|
| 2011 |
Reis H, Loboda O, Avramopoulos A, Papadopoulos MG, Kirtman B, Luis JM, Zaleśny R. Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+. Journal of Computational Chemistry. 32: 908-14. PMID 20949516 DOI: 10.1002/Jcc.21674 |
0.586 |
|
| 2011 |
Kirtman B, Luis JM. On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties International Journal of Quantum Chemistry. 111: 839-847. DOI: 10.1002/Qua.22880 |
0.551 |
|
| 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 |
0.467 |
|
| 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 |
0.413 |
|
| 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 |
0.488 |
|
| 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 |
0.493 |
|
| 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 |
0.487 |
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| 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 |
0.521 |
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| 2009 |
Matito E, Barroso JM, Besalú E, Christiansen O, Luis JM. The vibrational auto-adjusting perturbation theory Theoretical Chemistry Accounts. 123: 41-49. DOI: 10.1007/S00214-009-0535-Y |
0.37 |
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| 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 |
0.481 |
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| 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 |
0.505 |
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| 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 |
0.462 |
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| 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 |
0.588 |
|
| 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 |
0.354 |
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| 2007 |
Torrent-Sucarrat M, Blancafort L, Duran M, Luis JM, Solà M. Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations Theoretical and Computational Chemistry. 19: 31-45. DOI: 10.1016/S1380-7323(07)80004-5 |
0.676 |
|
| 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 |
0.493 |
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| 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 |
0.505 |
|
| 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 |
0.52 |
|
| 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 |
0.53 |
|
| 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 |
0.68 |
|
| 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 |
0.508 |
|
| 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 |
0.554 |
|
| 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 |
0.591 |
|
| 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 |
0.631 |
|
| 2005 |
Torrent-Sucarrat M, Luis JM, Duran M, Solà M. An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases Journal of Molecular Structure: Theochem. 727: 139-148. DOI: 10.1016/J.Theochem.2005.02.018 |
0.628 |
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| 2005 |
Torrent-Sucarrat M, Duran M, Luis JM, Solà M. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Journal of Chemical Sciences. 117: 549-554. DOI: 10.1007/Bf02708361 |
0.659 |
|
| 2005 |
Christiansen O, Luis JM. Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene International Journal of Quantum Chemistry. 104: 667-680. DOI: 10.1002/Qua.20615 |
0.4 |
|
| 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 |
0.662 |
|
| 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 |
0.496 |
|
| 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 |
0.748 |
|
| 2003 |
Torrent-Sucarrat M, Luis JM, Duran M, Toro-Labbé A, Solà M. Relations among several nuclear and electronic density functional reactivity indexes The Journal of Chemical Physics. 119: 9393-9400. DOI: 10.1063/1.1615763 |
0.663 |
|
| 2003 |
Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules The Journal of Chemical Physics. 118: 711-718. DOI: 10.1063/1.1521725 |
0.745 |
|
| 2003 |
Blancafort L, Torrent-Sucarrat M, Luis JM, Duran aM, Solà M. Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect Journal of Physical Chemistry A. 107: 7337-7339. DOI: 10.1021/Jp034557N |
0.537 |
|
| 2003 |
Cafiero M, Adamowicz L, Duran M, Luis JM. Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD Journal of Molecular Structure: Theochem. 633: 113-122. DOI: 10.1016/S0166-1280(03)00266-5 |
0.605 |
|
| 2002 |
Torrent-Sucarrat M, Luis JM, Duran M, Solà M. Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? The Journal of Chemical Physics. 117: 10561-10570. DOI: 10.1063/1.1517990 |
0.683 |
|
| 2002 |
Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties The Journal of Chemical Physics. 116: 5363-5373. DOI: 10.1063/1.1453953 |
0.752 |
|
| 2001 |
Torrent-Sucarrat M, Luis JM, Duran M, Solà M. On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations. Journal of the American Chemical Society. 123: 7951-2. PMID 11493087 DOI: 10.1021/Ja015737I |
0.523 |
|
| 2001 |
Luis JM, Duran M, Kirtman B. Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties The Journal of Chemical Physics. 115: 4473-4483. DOI: 10.1063/1.1390525 |
0.697 |
|
| 2000 |
MARTI J, LUIS JM, DURAN M. Theoretical study of the second-order vibrational Stark effect Molecular Physics. 98: 513-520. DOI: 10.1080/00268970009483317 |
0.611 |
|
| 2000 |
Champagne B, Luis JM, Duran M, Andrés JL, Kirtman B. Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers The Journal of Chemical Physics. 112: 1011-1019. DOI: 10.1063/1.480651 |
0.686 |
|
| 2000 |
Luis JM, Duran M, Champagne B, Kirtman B. Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates The Journal of Chemical Physics. 113: 5203. DOI: 10.1063/1.1290022 |
0.706 |
|
| 2000 |
Luis JM, Champagne B, Kirtman B. Calculation of Static Zero-Point Vibrational Averaging Corrections and Other Vibrational Curvature Contributions to Polarizabilities and Hyperpolarizabilities Using Field-Induced Coordinates International Journal of Quantum Chemistry. 80: 471-479. DOI: 10.1002/1097-461X(2000)80:3<471::Aid-Qua17>3.0.Co;2-B |
0.598 |
|
| 1999 |
Luis JM, Duran M, Andrés JL, Champagne B, Kirtman B. Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations Journal of Chemical Physics. 111: 875-884. DOI: 10.1063/1.479373 |
0.688 |
|
| 1998 |
Luis JM, Martı́ J, Duran M, Andrés JL, Kirtman B. Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 The Journal of Chemical Physics. 108: 4123-4130. DOI: 10.1063/1.475810 |
0.683 |
|
| 1997 |
Luis JM, Duran M, Andrés JL. A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules The Journal of Chemical Physics. 107: 1501-1512. DOI: 10.1063/1.474503 |
0.618 |
|
| 1997 |
Luis JM, Martí J, Duran M, Andrés J. Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation Chemical Physics. 217: 29-42. DOI: 10.1016/S0301-0104(97)00031-1 |
0.625 |
|
| 1996 |
Fradera X, Amat L, Torrent M, Mestres J, Constans P, Besalú E, Martí J, Simon S, Lobato M, Oliva J, Luis J, Andrés J, Solà M, Carbó R, Duran M. Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations Journal of Molecular Structure: Theochem. 371: 171-183. DOI: 10.1016/S0166-1280(96)04637-4 |
0.669 |
|
| 1995 |
Luis JM, Martí J, Duran M, Andrés JL. Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy The Journal of Chemical Physics. 102: 7573-7583. DOI: 10.1063/1.469089 |
0.632 |
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