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1998

A Formal Comparison between Molecular Quantum Similarity Measures and Indices

Authors: David Robert, Ramon Carbó-Dorca

Journal of Chemical Information and Computer Sciences, 1998, 38, 3, 469-475

DOI: 10.1021/ci970105u

Keywords: Molecular similarity

Density Functional Study on the Preactivation Scenario of the Dötz Reaction: Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step

Authors: Maricel Torrent, Miquel Duran, Miquel Solà

Organometallics, 1998, 17, 8, 1492-1501

DOI: 10.1021/om9704298

Rayleigh-Schrödinger Perturbation Theory in Matrix Form

Authors: Emili Besalú, Ramon Carbó-Dorca

Journal of Chemical Education, 1998, 75, 4, 502

DOI: 10.1021/ed075p502

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

Authors: Josep M. Luis, Josep Martı́, Miquel Duran, José L. Andrés, Bernard Kirtman

The Journal of Chemical Physics, 1998, 108, 10, 4123-4130

DOI: 10.1063/1.475810

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Second-order quantum similarity measures from intracule and extracule densities

Authors: Xavier Fradera, Miquel Duran, Jordi Mestres

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 1998, 99, 1, 44-52

DOI: 10.1007/s002140050301

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

Authors: Miquel Solà, Jordi Mestres, Josep M. Oliva, Miquel Duran, Ramon Carbó

International Journal of Quantum Chemistry, 1998, 58, 4, 361-372

DOI: 10.1002/(sici)1097-461x(1996)58:4<361::aid-qua5>3.0.co;2-w

Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process

Authors: Jordi Mestres, Marta Forés, Miquel Solà

Journal of Molecular Structure: THEOCHEM, 1998, 455, 2-3, 123-129

DOI: 10.1016/s0166-1280(98)00122-5

Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties

Authors: Sı́lvia Simon, Miquel Duran

Journal of Molecular Structure: THEOCHEM, 1998, 455, 2-3, 165-173

DOI: 10.1016/s0166-1280(98)00114-6

Keywords: Ab initio theory, Chemical bonding

Calculation of clustered eigenvalues of large matrices using variance minimization method

Authors: Emili Besal�, Josep Maria Bofill

Journal of Computational Chemistry, 1998, 19, 15, 1777-1785

DOI: 10.1002/(sici)1096-987x(19981130)19:15<1777::aid-jcc9>3.0.co;2-k

Molecular quantum similarity measures as an alternative to log P values in QSAR studies

Authors: Llu�s Amat, Ramon Carb�-Dorca, Robert Ponec

Journal of Computational Chemistry, 1998, 19, 14, 1575-1583

DOI: 10.1002/(sici)1096-987x(19981115)19:14<1575::aid-jcc3>3.0.co;2-g

Keywords: Molecular similarity

Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C60

Authors: Jordi Mestres, Miquel Solà

The Journal of Organic Chemistry, 1998, 63, 21, 7556-7558

DOI: 10.1021/jo981148s

Novel mechanistic proposal for the Dötz reaction derived from a density functional study: the chromahexatriene route

Authors: Maricel Torrent

Chemical Communications, 1998, 9, 999-1000

DOI: 10.1039/a709126e

Low-lying electronic states and molecular structure of Fe2O2

Authors: Zexing Cao, Miquel Duran, Miquel Solà

Journal of the Chemical Society, Faraday Transactions, 1998, 94, 19, 2877-2881

DOI: 10.1039/a803725f

1997

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules

Authors: Xavier Fradera, Miquel Duran, Jordi Mestres

The Journal of Chemical Physics, 1997, 107, 9, 3576-3583

DOI: 10.1063/1.474697

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Authors: Sı́lvia Simon, Miquel Duran

The Journal of Chemical Physics, 1997, 107, 5, 1529-1535

DOI: 10.1063/1.474505

Keywords: Ab initio theory, Method development, Molecular similarity

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Authors: Josep M. Luis, Miquel Duran, José L. Andrés

The Journal of Chemical Physics, 1997, 107, 5, 1501-1512

DOI: 10.1063/1.474503

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development, Nonlinear optical properties

Low-lying electronic states and molecular structure of FeO2 and FeO2−

Authors: Zexing Cao, Miquel Duran, Miquel Solà

Chemical Physics Letters, 1997, 274, 5-6, 411-421

DOI: 10.1016/s0009-2614(97)00686-6

The functionalization of saturated hydrocarbons. Part 39. Further evidence for the role of the iron-carbon bond in Gif chemistry

Authors: Derek H.R. Barton, Miquel Costas Salgueiro, John MacKinnon

Tetrahedron, 1997, 53, 22, 7417-7428

DOI: 10.1016/s0040-4020(97)00447-x

Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate

Authors: Pedro Martin-Zarza, Pedro Gili, Catalina Ruiz-Perez, Fernando V. Rodriguez-Romero, German Lotter, Juan M. Arrieta, Maricel Torrent, Jordi Mestres, Miquel Solà, Miquel Duran

Inorganica Chimica Acta, 1997, 258, 1, 53-63

DOI: 10.1016/s0020-1693(96)05512-0

MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches

Authors: Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora

Journal of Computational Chemistry, 1997, 18, 7, 934-954

DOI: 10.1002/(sici)1096-987x(199705)18:7<934::aid-jcc6>3.0.co;2-s

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