| Year |
Citation |
Score |
| 2019 |
Pareras G, Szczepanik DW, Duran M, Solà M, Simon S. Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two -hydroxyaldehyde groups. The importance of topology. The Journal of Organic Chemistry. PMID 31693372 DOI: 10.1021/Acs.Joc.9B02526 |
0.535 |
|
| 2018 |
Poater J, Duran M, Solà M. Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons. Frontiers in Chemistry. 6: 561. PMID 30515378 DOI: 10.3389/Fchem.2018.00561 |
0.512 |
|
| 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 |
0.67 |
|
| 2018 |
Pareras G, Palusiak M, Duran M, Solà M, Simon S. Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring. The Journal of Physical Chemistry. A. PMID 29378123 DOI: 10.1021/Acs.Jpca.7B12066 |
0.544 |
|
| 2017 |
Kumar A, Duran M, Solà M. Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation? Journal of Computational Chemistry. PMID 28394019 DOI: 10.1002/Jcc.24801 |
0.569 |
|
| 2015 |
El Bakouri O, Duran M, Poater J, Feixas F, Solà M. Octahedral aromaticity in (2S+1)A1g X6(q) clusters (X = Li-C and Be-Si, S = 0-3, and q = -2 to +4). Physical Chemistry Chemical Physics : Pccp. PMID 26689394 DOI: 10.1039/C5Cp07011B |
0.506 |
|
| 2011 |
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of Chemical Theory and Computation. 7: 1231. PMID 26606368 DOI: 10.1021/ct2001123 |
0.458 |
|
| 2011 |
Feixas F, Matito E, Duran M, Poater J, Solà M. Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character Theoretical Chemistry Accounts. 128: 419-431. DOI: 10.1007/S00214-010-0805-8 |
0.527 |
|
| 2010 |
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of Chemical Theory and Computation. 6: 2736-42. PMID 26616075 DOI: 10.1021/Ct1003548 |
0.55 |
|
| 2009 |
Asturiol D, Duran M, Salvador P. Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases. Journal of Chemical Theory and Computation. 5: 2574-81. PMID 26616632 DOI: 10.1021/Ct900056U |
0.383 |
|
| 2009 |
Hugas D, Simon S, Duran M, Fonseca Guerra C, Bickelhaupt FM. Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X). Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5814-22. PMID 19388032 DOI: 10.1002/Chem.200802641 |
0.322 |
|
| 2009 |
Blancafort L, Duran M, Poater J, Salvador P, Simon S, Solà M, Voityuk AA. Excess charge delocalization in organic and biological molecules: some theoretical notions Theoretical Chemistry Accounts. 123: 29-40. DOI: 10.1007/S00214-009-0538-8 |
0.53 |
|
| 2009 |
Salvador P, Fradera X, Duran M. Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures International Journal of Quantum Chemistry. 109: 2572-2580. DOI: 10.1002/Qua.22039 |
0.433 |
|
| 2008 |
Asturiol D, Duran M, Salvador P. Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem. The Journal of Chemical Physics. 128: 144108. PMID 18412424 DOI: 10.1063/1.2902974 |
0.409 |
|
| 2008 |
Voityuk AA, Duran M. Buckycatcher. A New Opportunity for Charge-Transfer Mediation? The Journal of Physical Chemistry C. 112: 1672-1678. DOI: 10.1021/Jp075209E |
0.377 |
|
| 2007 |
Hugas D, Simon S, Duran M. Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes. The Journal of Physical Chemistry. A. 111: 4506-12. PMID 17455920 DOI: 10.1021/Jp070080U |
0.417 |
|
| 2007 |
Matito E, Solà M, Salvador P, Duran M. Electron sharing indexes at the correlated level. Application to aromaticity calculations. Faraday Discussions. 135: 325-45; discussion 3. PMID 17328437 DOI: 10.1039/B605086G |
0.594 |
|
| 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 |
0.674 |
|
| 2006 |
Mola J, Rodríguez M, Romero I, Llobet A, Parella T, Poater A, Duran M, Solà M, Benet-Buchholz J. New Ru complexes containing the N-tridentate bpea and phosphine ligands: consequences of meridional vs facial geometry. Inorganic Chemistry. 45: 10520-9. PMID 17173407 DOI: 10.1021/Ic061126L |
0.527 |
|
| 2006 |
Matito E, Silvi B, Duran M, Solà M. Electron localization function at the correlated level. The Journal of Chemical Physics. 125: 24301. PMID 16848578 DOI: 10.1063/1.2210473 |
0.58 |
|
| 2006 |
Costas M, Ribas X, Poater A, López Valbuena JM, Xifra R, Company A, Duran M, Solà M, Llobet A, Corbella M, Usón MA, Mahía J, Solans X, Shan X, Benet-Buchholz J. Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen. Inorganic Chemistry. 45: 3569-81. PMID 16634587 DOI: 10.1021/Ic051800J |
0.479 |
|
| 2006 |
Matito E, Salvador P, Duran M, Solà M. Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes. The Journal of Physical Chemistry. A. 110: 5108-13. PMID 16610832 DOI: 10.1021/Jp057387I |
0.592 |
|
| 2006 |
Poater A, Duran M, Jaque P, Toro-Labbé A, Solà M. Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9). The Journal of Physical Chemistry. B. 110: 6526-36. PMID 16570950 DOI: 10.1021/Jp054690A |
0.483 |
|
| 2006 |
Sala X, Plantalech E, Romero I, Rodríguez M, Llobet A, Poater A, Duran M, Solà M, Jansat S, Gómez M, Parella T, Stoeckli-Evans H, Benet-Buchholz J. Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2798-807. PMID 16416493 DOI: 10.1002/Chem.200500796 |
0.513 |
|
| 2006 |
Matito E, Poater J, Duran M, Solà M. Electron fluctuation in pericyclic and pseudopericyclic reactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 111-3. PMID 16317796 DOI: 10.1002/Cphc.200500446 |
0.524 |
|
| 2006 |
Matito E, Duran M, Solà M. Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)] The Journal of Chemical Physics. 125: 059901. DOI: 10.1063/1.2222352 |
0.528 |
|
| 2006 |
Matito E, Duran M, Solà M. A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures Journal of Chemical Education. 83: 1243. DOI: 10.1021/Ed083P1243 |
0.576 |
|
| 2006 |
Asturiol D, Duran M, Salvador P, Torrent-Sucarrat M. BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer International Journal of Quantum Chemistry. 106: 2910-2919. DOI: 10.1002/Qua.21116 |
0.38 |
|
| 2005 |
Matito E, Solà M, Duran M, Poater J. Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues". The Journal of Physical Chemistry. B. 109: 7591-3; discussion 7. PMID 16851874 DOI: 10.1021/Jp048033E |
0.471 |
|
| 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 |
0.691 |
|
| 2005 |
Matito E, Poater J, Solà M, Duran M, Salvador P. Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders. The Journal of Physical Chemistry. A. 109: 9904-10. PMID 16833307 DOI: 10.1021/Jp0538464 |
0.554 |
|
| 2005 |
Poater J, Duran M, Solà M, Silvi B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chemical Reviews. 105: 3911-47. PMID 16218571 DOI: 10.1021/Cr030085X |
0.563 |
|
| 2005 |
Vyboishchikov SF, Salvador P, Duran M. Density functional energy decomposition into one- and two-atom contributions. The Journal of Chemical Physics. 122: 244110. PMID 16035749 DOI: 10.1063/1.1935511 |
0.406 |
|
| 2005 |
Xifra R, Ribas X, Llobet A, Poater A, Duran M, Solà M, Stack TD, Benet-Buchholz J, Donnadieu B, Mahía J, Parella T. Fine-tuning the electronic properties of highly stable organometallic Cu(III) complexes containing monoanionic macrocyclic ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 5146-56. PMID 15991206 DOI: 10.1002/Chem.200500088 |
0.515 |
|
| 2005 |
Matito E, Duran M, Solà M. The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization. The Journal of Chemical Physics. 122: 14109. PMID 15638644 DOI: 10.1063/1.1824895 |
0.58 |
|
| 2005 |
Matito E, Poater J, Duran M, Solà M. An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity Journal of Molecular Structure: Theochem. 727: 165-171. DOI: 10.1016/J.Theochem.2005.02.020 |
0.518 |
|
| 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 |
0.647 |
|
| 2005 |
Hugas D, Simon S, Duran M. MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis Structural Chemistry. 16: 257-263. DOI: 10.1007/S11224-005-4456-7 |
0.411 |
|
| 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 |
0.679 |
|
| 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 |
0.683 |
|
| 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 |
0.751 |
|
| 2004 |
Amat MC, Van Lier G, Solà M, Duran M, Geerlings P. Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives. The Journal of Organic Chemistry. 69: 2374-80. PMID 15049633 DOI: 10.1021/Jo035652V |
0.567 |
|
| 2004 |
Hugas D, Simon S, Duran M. Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems Chemical Physics Letters. 386: 373-376. DOI: 10.1016/J.Cplett.2004.01.083 |
0.362 |
|
| 2004 |
Poater J, Duran M, Solà M. Analysis of electronic delocalization in buckminsterfullerene (C60) International Journal of Quantum Chemistry. 98: 361-366. DOI: 10.1002/Qua.20071 |
0.542 |
|
| 2003 |
Poater J, Fradera X, Duran M, Solà M. An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 1113-22. PMID 12596147 DOI: 10.1002/Chem.200390128 |
0.71 |
|
| 2003 |
Poater J, Fradera X, Duran M, Solà M. The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 400-6. PMID 12532288 DOI: 10.1002/Chem.200390041 |
0.746 |
|
| 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 |
0.692 |
|
| 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 |
0.76 |
|
| 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 |
0.639 |
|
| 2003 |
Poater J, Fradera X, Solà M, Duran M, Simon S. On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory Chemical Physics Letters. 369: 248-255. DOI: 10.1016/S0009-2614(02)01928-0 |
0.56 |
|
| 2003 |
Poater J, Cases M, Fradera X, Duran M, Solà M. Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH ) Chemical Physics. 294: 129-139. DOI: 10.1016/J.Chemphys.2003.07.001 |
0.533 |
|
| 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 |
0.691 |
|
| 2002 |
Salvador P, Duran M, Fradera X. A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components The Journal of Chemical Physics. 116: 6443-6457. DOI: 10.1063/1.1463439 |
0.432 |
|
| 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 |
0.755 |
|
| 2002 |
Poater J, Solà M, Duran M, Robles J. Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions Physical Chemistry Chemical Physics. 4: 722-731. DOI: 10.1039/B108910M |
0.495 |
|
| 2002 |
Salvador P, Duran M, Dannenberg JJ. Counterpoise Corrected Ion/Molecule Complexes Using Two or Three Fragments The Journal of Physical Chemistry A. 106: 6883-6889. DOI: 10.1021/Jp0258457 |
0.333 |
|
| 2002 |
Poater J, Solà M, Duran M, Fradera X. New Insights in Chemical Reactivity by Means of Electron Pairing Analysis The Journal of Physical Chemistry A. 106: 4794-4794. DOI: 10.1021/Jp0204511 |
0.578 |
|
| 2002 |
Torrent-Sucarrat M, Duran M, Solà M. Global Hardness Evaluation Using Simplified Models for the Hardness Kernel The Journal of Physical Chemistry A. 106: 4632-4638. DOI: 10.1021/Jp013249R |
0.481 |
|
| 2002 |
Fradera X, Poater J, Simon S, Duran M, Solà M. Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 108: 214-224. DOI: 10.1007/S00214-002-0375-5 |
0.575 |
|
| 2002 |
Poater J, Solà M, Duran M, Fradera X. The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 362-371. DOI: 10.1007/S00214-002-0356-8 |
0.595 |
|
| 2001 |
Cases M, Duran M, Mestres J, Martín N, Solà M. Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N2 extrusion to form monoimino-[60]fullerenes. Journal of Organic Chemistry. 66: 433-442. PMID 11429811 DOI: 10.1021/Jo0010431 |
0.546 |
|
| 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 |
0.693 |
|
| 2001 |
Salvador P, Duran M, Mayer I. One- and two-center energy components in the atoms in molecules theory The Journal of Chemical Physics. 115: 1153-1157. DOI: 10.1063/1.1381407 |
0.373 |
|
| 2001 |
Poater J, Duran M, Solà M. Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques Journal of Computational Chemistry. 22: 1666-1678. DOI: 10.1002/Jcc.1122 |
0.547 |
|
| 2001 |
Salvador P, Paizs B, Duran M, Suhai S. On the effect of the BSSE on intermolecular potential energy surfaces. Comparison ofa priori anda posteriori BSSE correction schemes Journal of Computational Chemistry. 22: 765-786. DOI: 10.1002/Jcc.1042 |
0.373 |
|
| 2000 |
Fradera X, Duran M, Mestres J. Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3, and CH4/CH3- systems: on the electronic nature of the hydrogen (H-, H, H+) being transferred. II. Analysis of electron-pair interactions from intracule and extracule densities Canadian Journal of Chemistry. 78: 328-337. DOI: 10.1139/V00-016 |
0.362 |
|
| 2000 |
Fradera X, Duran M, Valderrama E, Ugalde JM. Charge-density concentration and electron-electron coalescence density in atoms and molecules Physical Review A. 62. DOI: 10.1103/Physreva.62.034502 |
0.376 |
|
| 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 |
0.622 |
|
| 2000 |
Salvador P, Fradera X, Duran M. Effect of basis set superposition error on the electron density of molecular complexes The Journal of Chemical Physics. 112: 10106-10115. DOI: 10.1063/1.481703 |
0.404 |
|
| 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 |
0.695 |
|
| 2000 |
Fradera X, Duran M, Mestres J. The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions The Journal of Chemical Physics. 113: 2530-2543. DOI: 10.1063/1.1305920 |
0.335 |
|
| 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 |
0.71 |
|
| 2000 |
Salvador P, Simon S, Duran M, Dannenberg JJ. C–H⋯O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces? The Journal of Chemical Physics. 113: 5666-5674. DOI: 10.1063/1.1290010 |
0.372 |
|
| 2000 |
Fradera X, Duran M, Mestres J. Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes The Journal of Physical Chemistry A. 104: 8445-8454. DOI: 10.1021/Jp001741P |
0.359 |
|
| 2000 |
Cases M, Duran M, Sol� M. The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C 60 Journal of Molecular Modeling. 6: 205-212. DOI: 10.1007/S0089400060205 |
0.354 |
|
| 2000 |
Cao Z, Sol� M, Xian H, Duran M, Zhang Q. Density functional theory study of the structures and stabilities of CuO and CuO3 International Journal of Quantum Chemistry. 81: 162-168. DOI: 10.1002/1097-461X(2001)81:2<162::Aid-Qua8>3.0.Co;2-A |
0.37 |
|
| 2000 |
Paizs B, Salvador P, Cs�sz�r AG, Duran M, Suhai S. Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces Journal of Computational Chemistry. 22: 196-207. DOI: 10.1002/1096-987X(20010130)22:2<196::Aid-Jcc7>3.0.Co;2-Y |
0.358 |
|
| 2000 |
Fradera X, Duran M, Mestres J. Atomic transferability within the exchange-correlation density Journal of Computational Chemistry. 21: 1361-1374. DOI: 10.1002/1096-987X(20001130)21:15<1361::Aid-Jcc4>3.0.Co;2-I |
0.337 |
|
| 2000 |
For�s M, Duran M, Sol� M, Adamowicz L. Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison Journal of Computational Chemistry. 21: 257-269. DOI: 10.1002/(Sici)1096-987X(200003)21:4<257::Aid-Jcc2>3.0.Co;2-F |
0.334 |
|
| 1999 |
Torrent M, Deng L, Duran M, Solà M, Ziegler T. Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study Canadian Journal of Chemistry. 77: 1476-1491. DOI: 10.1139/V99-148 |
0.492 |
|
| 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 |
0.684 |
|
| 1999 |
Salvador P, Duran M. The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF3⋯NH3 and C2H4⋯SO2 dimers The Journal of Chemical Physics. 111: 4460-4465. DOI: 10.1063/1.479209 |
0.363 |
|
| 1999 |
Daza MC, Dobado JA, Molina JM, Salvador P, Duran M, Villaveces JL. Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−, Cl−, Br−, Li+, Na+) complexes The Journal of Chemical Physics. 110: 11806-11813. DOI: 10.1063/1.479166 |
0.404 |
|
| 1999 |
Forés M, Duran M, Solà M, Adamowicz L. Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2‘-hydroxyvinyl)benzimidazole and 2-(2‘-hydroxyphenyl)imidazole The Journal of Physical Chemistry A. 103: 4413-4420. DOI: 10.1021/Jp9844765 |
0.337 |
|
| 1999 |
Simon S, Duran M, Dannenberg JJ. Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels The Journal of Physical Chemistry A. 103: 1640-1643. DOI: 10.1021/Jp9842188 |
0.361 |
|
| 1999 |
Torrent M, Duran M, Solà M. Weighing Different Mechanistic Proposals for the Dötz Reaction: A Density Functional Study Journal of the American Chemical Society. 121: 1309-1316. DOI: 10.1021/Ja981162M |
0.499 |
|
| 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 |
|
| 1998 |
Cao Z, Duran M, Solà M. Low-lying electronic states and molecular structure of Fe2O2 Journal of the Chemical Society, Faraday Transactions. 94: 2877-2881. DOI: 10.1039/A803725F |
0.557 |
|
| 1998 |
Torrent M, Duran M, Solà M. Density Functional Study on the Preactivation Scenario of the Dötz Reaction: Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step Organometallics. 17: 1492-1501. DOI: 10.1021/Om9704298 |
0.497 |
|
| 1998 |
Simon S, Duran M. Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties Journal of Molecular Structure-Theochem. 455: 165-173. DOI: 10.1016/S0166-1280(98)00114-6 |
0.399 |
|
| 1998 |
Fradera X, Duran M, Mestres J. Second-order quantum similarity measures from intracule and extracule densities Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 44-52. DOI: 10.1007/S002140050301 |
0.41 |
|
| 1998 |
Solà M, Mestres J, Oliva JM, Duran M, Carbó R. The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions International Journal of Quantum Chemistry. 58: 361-372. DOI: 10.1002/(Sici)1097-461X(1996)58:4<361::Aid-Qua5>3.0.Co;2-W |
0.523 |
|
| 1997 |
Fradera X, Duran M, Mestres J. The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules The Journal of Chemical Physics. 107: 3576-3583. DOI: 10.1063/1.474697 |
0.363 |
|
| 1997 |
Simon S, Duran M. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application Journal of Chemical Physics. 107: 1529-1535. DOI: 10.1063/1.474505 |
0.41 |
|
| 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 |
0.636 |
|
| 1997 |
Torrent M, Deng L, Duran M, Sola M, Ziegler T. Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins Organometallics. 16: 13-19. DOI: 10.1021/Om960783Q |
0.547 |
|
| 1997 |
Dannenberg JJ, Simon S, Duran M. Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer The Journal of Physical Chemistry A. 101: 1549-1554. DOI: 10.1021/Jp962434F |
0.363 |
|
| 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 |
0.646 |
|
| 1997 |
Martin-Zarza P, Gili P, Ruiz-Perez C, Rodriguez-Romero FV, Lotter G, Arrieta JM, Torrent M, Mestres J, Solà M, Duran M. Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate Inorganica Chimica Acta. 258: 53-63. DOI: 10.1016/S0020-1693(96)05512-0 |
0.53 |
|
| 1997 |
Cao Z, Duran M, Solà M. Low-lying electronic states and molecular structure of FeO2 and FeO2− Chemical Physics Letters. 274: 411-421. DOI: 10.1016/S0009-2614(97)00686-6 |
0.543 |
|
| 1997 |
Torrent M, Gili P, Duran M, Sol� M. Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory International Journal of Quantum Chemistry. 61: 405-414. DOI: 10.1002/(Sici)1097-461X(1997)61:3<405::Aid-Qua7>3.0.Co;2-# |
0.426 |
|
| 1996 |
Mestres J, Duran M, Bertrán J. Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred Canadian Journal of Chemistry. 74: 1253-1262. DOI: 10.1139/V96-141 |
0.34 |
|
| 1996 |
Simon S, Duran M, Dannenberg JJ. How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers? The Journal of Chemical Physics. 105: 11024-11031. DOI: 10.1063/1.472902 |
0.377 |
|
| 1996 |
Torrent M, Gili P, Duran M, Solà M. Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool? The Journal of Chemical Physics. 104: 9499-9510. DOI: 10.1063/1.471693 |
0.553 |
|
| 1996 |
Solà M, Mestres J, Carbó R, Duran M. A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods The Journal of Chemical Physics. 104: 636-647. DOI: 10.1063/1.470859 |
0.566 |
|
| 1996 |
Mestres J, Duran M, Solà M. Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70as Compared to C60 The Journal of Physical Chemistry. 100: 7449-7454. DOI: 10.1021/Jp960312H |
0.497 |
|
| 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 |
0.702 |
|
| 1996 |
Torrent M, Duran M, Solà M. An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions Journal of Molecular Structure: Theochem. 362: 163-173. DOI: 10.1016/0166-1280(95)04406-X |
0.558 |
|
| 1996 |
Mestres J, Duran M, Bertrán J. Characterization of the Transition State for the Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes Bioorganic Chemistry. 24: 69-80. DOI: 10.1006/Bioo.1996.0008 |
0.363 |
|
| 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 |
0.654 |
|
| 1995 |
Solà M, Ventura M, Segura C, Duran M. AM1 study of a substituent transfer by means of a Diels–Alder and retro-Diels–Alder tandem reaction Journal of the Chemical Society-Perkin Transactions 1. 605-608. DOI: 10.1039/P29950000605 |
0.507 |
|
| 1995 |
Sola M, Mestres J, Duran M. Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes The Journal of Physical Chemistry. 99: 10752-10758. DOI: 10.1021/J100027A013 |
0.549 |
|
| 1995 |
Mestres J, Duran M, Bertrán J, Csizmadia I. The effect of substituents on the deprotonation energy of selected primary, secondary and tertiary alcohols Journal of Molecular Structure: Theochem. 358: 229-249. DOI: 10.1016/0166-1280(95)04353-5 |
0.309 |
|
| 1995 |
Solà M, Andrés JL, Duran M, Lledós A, Bertrán J. Ab initio study of the HCO 3 − /H 2 O exchange in the (NH 3 ) 3 Zn II (HCO 3 − ) complex Theoretical Chemistry Accounts. 91: 333-351. DOI: 10.1007/Bf01133079 |
0.489 |
|
| 1994 |
Sola M, Mestres J, Carbo R, Duran M. Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions Journal of the American Chemical Society. 116: 5909-5915. DOI: 10.1021/Ja00092A047 |
0.511 |
|
| 1994 |
Andres JL, Bertran J, Duran M, Marti J. Perturbed Infrared Spectrum and Vibrational Contribution to Electric Properties of CO2: An ab Initio SCF Study The Journal of Physical Chemistry. 98: 2803-2808. DOI: 10.1021/J100062A013 |
0.356 |
|
| 1994 |
Sola M, Mestres J, Duran M, Carbo R. Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd) Journal of Chemical Information and Modeling. 34: 1047-1053. DOI: 10.1021/Ci00021A003 |
0.446 |
|
| 1994 |
Solá M, Mestres J, Martí J, Duran M. An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction Chemical Physics Letters. 231: 325-330. DOI: 10.1016/0009-2614(94)01249-0 |
0.534 |
|
| 1994 |
Mestres J, Duran M, Bertr�n J. Ab initio electronic analysis of the hydride transfer in the [CH3-H-CH3]+ system Theoretica Chimica Acta. 88: 325-338. DOI: 10.1007/Bf01113455 |
0.371 |
|
| 1994 |
Andrés JL, Bertrán J, Duran M, Marti J. Vibrational Stark effect and vibrational static electric properties of N2O International Journal of Quantum Chemistry. 52: 9-15. DOI: 10.1002/Qua.560520103 |
0.386 |
|
| 1994 |
Mestres J, Solà M, Duran M, Carbó R. On the calculation ofab initioquantum molecular similarities for large systems: Fitting the electron density Journal of Computational Chemistry. 15: 1113-1120. DOI: 10.1002/Jcc.540151007 |
0.555 |
|
| 1993 |
Martí J, Andrés JL, Bertrán J, Duran M. Molecular electric properties and nuclear and vibrational relaxation Molecular Physics. 80: 625-633. DOI: 10.1080/00268979300102501 |
0.387 |
|
| 1993 |
Huang XL, Dannenberg JJ, Duran M, Bertran J. Polarized .pi.-frontier molecular orbitals. A method for predicting diastereofacial selectivities Journal of the American Chemical Society. 115: 4024-4030. DOI: 10.1021/Ja00063A023 |
0.339 |
|
| 1993 |
Mestres J, Duran M, Martin-Zarza P, de la Rosa EM, Gili P. Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions Inorganic Chemistry. 32: 4708-4713. DOI: 10.1021/Ic00074A011 |
0.408 |
|
| 1993 |
Volatron F, Duran M, Lledos A, Jean Y. Ab initio study of the coordination modes of tetrahydroborato ligands: what is the actual structure of the tris(tetrahydroborato)bis(trimethylphosphine) titanium complex Inorganic Chemistry. 32: 951-954. DOI: 10.1021/Ic00058A033 |
0.332 |
|
| 1993 |
Mestres J, Duran M. Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles International Journal of Quantum Chemistry. 47: 307-317. DOI: 10.1002/Qua.560470404 |
0.354 |
|
| 1992 |
Bertrán J, Oliva A, Jose J, Duran M, Molina P, Alajarin M, Leonardo CL, Elguero J. Theoretical study of the mechanism of dimerization of N,C-disubstituted carbodiimides Journal of the Chemical Society-Perkin Transactions 1. 299-304. DOI: 10.1039/P29920000299 |
0.332 |
|
| 1992 |
Maseras F, Liedós A, Duran M, Bertrán J. Ab initio calculations on the [Rh(PH3)3Cl] system. Influence of the basis set on the structural and reactivity trends of transition-metal complexes Journal of the Chemical Society, Faraday Transactions. 88: 1111-1117. DOI: 10.1039/Ft9928801111 |
0.412 |
|
| 1992 |
Maseras F, Duran M, Lledos A, Bertran J. Intramolecular atom exchange between molecular hydrogen and hydride ligands in cis-[Fe(PR3)4H(H2)]+ complexes. An ab initio theoretical study Journal of the American Chemical Society. 114: 2922-2928. DOI: 10.1021/Ja00034A025 |
0.347 |
|
| 1992 |
Sola M, Lledos A, Duran M, Bertran J. Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanisms Journal of the American Chemical Society. 114: 869-877. DOI: 10.1021/Ja00029A010 |
0.504 |
|
| 1992 |
Mestres J, Lledós A, Duran M, Bertrán J. Analysis of the hydride transfer in the [CH3-H-CH3]+ system in terms of valence bond structures Journal of Molecular Structure: Theochem. 260: 259-272. DOI: 10.1016/0166-1280(92)87048-5 |
0.384 |
|
| 1992 |
Solà M, Carbonell E, Lledós A, Duran M, Bertran J. Ab initio study of the effect of external perturbations in the dissociation of CH3Cl Journal of Molecular Structure: Theochem. 255: 283-296. DOI: 10.1016/0166-1280(92)85016-E |
0.57 |
|
| 1992 |
Sola M, Balcells M, Duran M, Lledos A, Bertran J. Valence-bond calculations on ZNO and HGO using integrals computed through the semiempiricalAM1 method International Journal of Quantum Chemistry. 44: 887-895. DOI: 10.1002/Qua.560440516 |
0.564 |
|
| 1992 |
Martí J, Lledós A, Bertrán J, Duran M. Vibrational Stark effect: Theoretical determination through the semiempirical AM1 method Journal of Computational Chemistry. 13: 821-829. DOI: 10.1002/Jcc.540130705 |
0.421 |
|
| 1991 |
Andrés JL, Martí J, Duran M, Lledós A, Bertrán J. Theoretical study of infrared spectra perturbed by uniform electric fields: Ab initio calculations on H2O, NH3, H2CO, and C2H4 Journal of Chemical Physics. 95: 3521-3527. DOI: 10.1063/1.460854 |
0.394 |
|
| 1991 |
Sola M, Lledos A, Duran M, Bertran J, Abboud JLM. Analysis of solvent effects on the Menshutkin reaction Journal of the American Chemical Society. 113: 2873-2879. DOI: 10.1021/Ja00008A013 |
0.506 |
|
| 1991 |
Carbonell E, Duran M, Lledos A, Bertran J. Catalysis of Friedel-Crafts reactions by electric fields The Journal of Physical Chemistry. 95: 179-183. DOI: 10.1021/J100154A036 |
0.374 |
|
| 1991 |
Sola M, Lledos A, Duran M, Bertran J. Anion binding and pentacoordination in zinc(II) complexes Inorganic Chemistry. 30: 2523-2527. DOI: 10.1021/Ic00011A013 |
0.429 |
|
| 1991 |
Solà M, Lledòs A, Duran M, Bertràn J. Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules International Journal of Quantum Chemistry. 40: 511-525. DOI: 10.1002/Qua.560400407 |
0.562 |
|
| 1990 |
Solà M, Lledós A, Duran M, Bertrán J, Ventura ON. Ab initiostudy of substituent effect on the addition of hydrogen fluoride to fluoroethylenes Journal of Computational Chemistry. 11: 170-180. DOI: 10.1002/Jcc.540110203 |
0.564 |
|
| 1989 |
Duran M, Andrés JL, Lledós A, Bertrán J. Influence of an external uniform electric field on harmonic vibrational frequencies. Analytic energy second derivatives for closed‐shell restricted Hartree–Fock wave functions with an applied uniform electric field The Journal of Chemical Physics. 90: 328-333. DOI: 10.1063/1.456533 |
0.357 |
|
| 1989 |
Maseras F, Duran M, Lledos A, Bertran J. Molecular hydrogen complex vs dihydride in ML4 + H2 systems. Influence of the ML4 fragment geometry Inorganic Chemistry. 28: 2984-2988. DOI: 10.1021/Ic00314A021 |
0.34 |
|
| 1989 |
Alemán C, Maseras F, Lledós A, Duran M, Bertrán J. Analysis of solvent effect onSN2 reactions by different theoretical models Journal of Physical Organic Chemistry. 2: 611-622. DOI: 10.1002/Poc.610020804 |
0.345 |
|
| 1988 |
Duran M, Yamaguchi Y, Schaefer HF. Analytic energy second derivatives for open-shell two-configuration self-consistent-field wave functions: application to carbyne and silyne least-motion insertion reactions The Journal of Physical Chemistry. 92: 3070-3075. DOI: 10.1021/J100322A013 |
0.304 |
|
| 1988 |
Andrés J, Lledós A, Duran M, Bertrán J. Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction Chemical Physics Letters. 153: 82-86. DOI: 10.1016/0009-2614(88)80136-2 |
0.346 |
|
| 1987 |
Siria JC, Duran M, Lledos A, Bertran J. Acid-catalyzed hydrogenation of olefins. A theoretical study of the hydrogen fluoride and H3O+ catalyzed hydrogenation of ethylene Journal of the American Chemical Society. 109: 7623-7629. DOI: 10.1021/Ja00259A007 |
0.309 |
|
| 1987 |
Balcells M, Duran M, Lledós A, Bertrán J. Cycloaddition intermediates: Zwitterions or diradicals? Journal of Molecular Structure: Theochem. 149: 153-160. DOI: 10.1016/0166-1280(87)80056-8 |
0.333 |
|
| 1987 |
Clavero C, Duran M, Lledós A, Ventura ON, Bertrán J. Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2and (HF)2additions to ethylene Journal of Computational Chemistry. 8: 481-488. DOI: 10.1002/Jcc.540080428 |
0.367 |
|
| 1986 |
Clavero C, Duran M, Lledós A, Ventura ON, Bertrán J. Theoretical study of the addition of hydrogen halides to olefins: Reaction of dimeric hydrogen fluoride with ethylene Journal of the American Chemical Society. 108: 923-928. DOI: 10.1021/Ja00265A014 |
0.305 |
|
| 1985 |
Muñiz MA, Bertrán J, Andrés JL, Duran M, Lledós A. Solvent relaxation and proton transfer in the (H5O2)+(H2O)4 species Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. 81: 1547. DOI: 10.1039/F19858101547 |
0.348 |
|
| 1985 |
Duran M, Bertran J. Tricentric interaction structures as possible transition states for ethylene dimerization Journal of Molecular Structure: Theochem. 120: 79-84. DOI: 10.1016/0166-1280(85)85096-X |
0.314 |
|
| 1984 |
Duran M, Bertran J. Substituent effect on the mechanism of 2+2 cycloadditions Journal of Molecular Structure: Theochem. 107: 239-244. DOI: 10.1016/0166-1280(84)80061-5 |
0.309 |
|
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