Miquel Duran

发表

Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison

Miquel Solà, Ludwik Adamowicz, Marta Forés, 2000, J. Comput. Chem..

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

Jordi Mestres, Miquel Solà, Ramon Carbó-Dorca, 1994, J. Chem. Inf. Comput. Sci..

Atomic transferability within the exchange-correlation density

Jordi Mestres, Xavier Fradera, Miquel Duran, 2000, J. Comput. Chem..

Parametrization of the Becke3‐LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

Miquel Solà, Jordi Poater, Miquel Duran, 2001, J. Comput. Chem..

Is coronene better described by Clar's aromatic π‐sextet model or by the AdNDP representation?

Anand Kumar, Miquel Solà, Miquel Duran, 2017, J. Comput. Chem..

Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces

Sándor Suhai, Pedro Salvador, Béla Paizs, 2001, J. Comput. Chem..

On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

Jordi Mestres, Miquel Solà, Ramon Carbó-Dorca, 1994, J. Comput. Chem..

La magie mathématique comme outil de motivation Mathematical magic as a motivational tool

Josep Antoni Vieta, L. Guillaumes, Miquel Duran, 2015 .

On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes

Sándor Suhai, Pedro Salvador, Béla Paizs, 2001, J. Comput. Chem..

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization.

Miquel Solà, Eduard Matito, Miquel Duran, 2005, The Journal of chemical physics.

A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures

Miquel Solà, Eduard Matito, Miquel Duran, 2006 .

Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree-Fock, Møller-Plesset, and Density Functional Theory Levels

J. J. Dannenberg, Miquel Duran, Sílvia Simon, 1999 .

An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions

Miquel Solà, Miquel Duran, M. Solà, 1996 .

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Miquel Duran, Sílvia Simon, M. Duran, 1996 .

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

Emili Besalú, Xavier Fradera, Miquel Solà, 1996 .

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

Miquel Solà, Ferran Feixas, Eduard Matito, 2010, Journal of chemical theory and computation.

Electron sharing indexes at the correlated level. Application to aromaticity calculations.

Pedro Salvador, Miquel Solà, Eduard Matito, 2007, Faraday discussions.

The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory

Xavier Fradera, Miquel Solà, Jordi Poater, 2002 .

Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen.

Montserrat Corbella, Miquel Solà, Antoni Llobet, 2006, Inorganic chemistry.

Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

Jordi Mestres, Miquel Solà, Miquel Duran, 1994 .

Optimizing hybrid density functionals by means of quantum molecular similarity techniques

Miquel Solà, Marta Forés, Miquel Duran, 1999 .

Analytic energy second derivatives for open-shell two-configuration self-consistent-field wave functions: application to carbyne and silyne least-motion insertion reactions

Henry F. Schaefer, Miquel Duran, Yukio Yamaguchi, 1988 .

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

Miquel Solà, Jordi Poater, Juvencio Robles, 2002 .

Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE‐corrected potential energy hypersurfaces

Sándor Suhai, Pedro Salvador, Béla Paizs, 2001 .

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

Jordi Mestres, Miquel Solà, Miquel Duran, 1996 .

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Benoît Champagne, Bernard Kirtman, Miquel Duran, 1999 .

Analysis of solvent effect on SN2 reactions by different theoretical models

Miquel Duran, Agustí Lledós, Feliu Maseras, 1989 .

Electron localization function at the correlated level.

Miquel Solà, Eduard Matito, Bernard Silvi, 2006, The Journal of chemical physics.

New Ru complexes containing the N-tridentate bpea and phosphine ligands: consequences of meridional vs facial geometry.

Miquel Solà, Antoni Llobet, Miquel Duran, 2006, Inorganic chemistry.

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Bernard Kirtman, Miquel Duran, Josep M. Luis, 2001 .

Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

Jordi Mestres, Miquel Solà, Miquel Duran, 1995 .

Analysis of Solvent Effects on the Menshutkin Reaction

Miquel Solà, Miquel Duran, Agustí Lledós, 1991 .

Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanisms

Miquel Solà, Miquel Duran, Agustí Lledós, 1992 .

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

Bernard Kirtman, Miquel Duran, Josep M. Luis, 1998 .

Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation

Miquel Duran, Josep M. Luis, M. Duran, 1997 .

SYSTEMATIC STUDY OF THE STATIC ELECTRICAL PROPERTIES OF THE CO MOLECULE : INFLUENCE OF THE BASIS SET SIZE AND CORRELATION ENERGY

Miquel Duran, Josep M. Luis, M. Duran, 1995 .

The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons.

Xavier Fradera, Miquel Solà, Jordi Poater, 2003, Chemistry.

Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9).

Miquel Solà, Alejandro Toro-Labbé, Miquel Duran, 2006, The journal of physical chemistry. B.

Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.

Miquel Solà, Jordi Poater, Bernard Silvi, 2005, Chemical reviews.

Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand.

Helen Stoeckli-Evans, Miquel Solà, Antoni Llobet, 2006, Chemistry.

The use of ab initio quantum molecular self‐similarity measures to analyze electronic charge density distributions

Jordi Mestres, Miquel Solà, Miquel Duran, 1998 .