Publications

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

Clean Filters

1997

Toward a global maximization of the molecular similarity function: Superposition of two molecules

Authors: Pere Constans, Llu�s Amat, Ramon Carb�-Dorca

Journal of Computational Chemistry, 1997, 18, 6, 826-846

DOI: 10.1002/(sici)1096-987x(19970430)18:6<826::aid-jcc8>3.0.co;2-u

Keywords: Molecular similarity

A molecular field-based similarity approach to pharmacophoric pattern recognition

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

Journal of Molecular Graphics and Modelling, 1997, 15, 2, 114-121

DOI: 10.1016/s1093-3263(97)00003-x

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

Authors: Josep M. Luis, Josep Martí, Miquel Duran, JoséL. Andrés

Chemical Physics, 1997, 217, 1, 29-42

DOI: 10.1016/s0301-0104(97)00031-1

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

Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer

Authors: J. J. Dannenberg, Sílvia Simon, Miquel Duran

The Journal of Physical Chemistry A, 1997, 101, 8, 1549-1554

DOI: 10.1021/jp962434f

Keywords: Ab initio theory, Chemical bonding

Fuzzy sets and Boolean tagged sets

Authors: Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1997, 22, 2-4, 143-147

DOI: 10.1023/a:1019123914357

Keywords: Molecular similarity

Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations

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

Journal of Computational Chemistry, 1997, 18, 16, 2023-2039

DOI: 10.1002/(sici)1096-987x(199712)18:16<2023::aid-jcc7>3.0.co;2-n

Keywords: Molecular similarity

Rayleigh–Schrödinger perturbation theory: Practical implementation of matrix and vector formalisms and description of an heuristic sufficiency convergence criterion

Authors: Emili Besalú, Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1997, 22, 1, 85-95

DOI: 10.1023/a:1019107410723

Keywords: Molecular similarity

An iterative method to solve the algebraic eigenvalue problem

Authors: Emili Besalú, Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1997, 21, 4, 395-412

DOI: 10.1023/a:1019103309814

Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins

Authors: Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Sola, Tom Ziegler

Organometallics, 1997, 16, 1, 13-19

DOI: 10.1021/om960783q

Application of Molecular Quantum Similarity to QSAR

Authors: Xavier Fradera, Lluís Amat, Emili Besalü, Ramon Carbó‐Dorca

Quantitative Structure-Activity Relationships, 1997, 16, 1, 25-32

DOI: 10.1002/qsar.19970160105

Structure‐Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices

Authors: Miquel Lobato, Lluís Amat, Emili Besalú, Ramon Carbó‐Dorca

Quantitative Structure-Activity Relationships, 1997, 16, 6, 465-472

DOI: 10.1002/qsar.19970160605

Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory

Authors: M. Torrent, P. Gili, M. Duran, M. Solà

International Journal of Quantum Chemistry, 1997, 61, 3, 405-414

DOI: 10.1002/(sici)1097-461x(1997)61:3<405::aid-qua7>3.0.co;2-#

Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory

Authors: M. Torrent, P. Gili, M. Duran, M. Solà

International Journal of Quantum Chemistry, 1997, 61, 3, 405-414

DOI: 10.1002/(sici)1097-461x(1997)61:3<405::aid-qua7>3.0.co;2-#

Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory

Authors: M. Torrent, P. Gili, M. Duran, M. Solà

International Journal of Quantum Chemistry, 1997, 61, 3, 405-414

DOI: 10.1002/(sici)1097-461x(1997)61:3<405::aid-qua7>3.0.co;2-#

1996

Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?

Authors: M. Torrent, P. Gili, M. Duran, M. Solà

The Journal of Chemical Physics, 1996, 104, 23, 9499-9510

DOI: 10.1063/1.471693

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

Authors: Jordi Mestres, Miquel Duran, Juan Bertrán

Canadian Journal of Chemistry, 1996, 74, 6, 1253-1262

DOI: 10.1139/v96-141

Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH3(O)CCo(CO)3

Authors: Miquel Solà, Tom Ziegler

Organometallics, 1996, 15, 11, 2611-2618

DOI: 10.1021/om950881w

Characterization of the Transition State for the Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes

Authors: J. Mestres, M. Duran, J. Bertrán

Bioorganic Chemistry, 1996, 24, 1, 69-80

DOI: 10.1006/bioo.1996.0008

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

Authors: Maricel Torrent, Miquel Duran, Miquel Solà

Journal of Molecular Structure: THEOCHEM, 1996, 362, 2, 163-173

DOI: 10.1016/0166-1280(95)04406-x

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

Authors: Sílvia Simon, Miquel Duran, J. J. Dannenberg

The Journal of Chemical Physics, 1996, 105, 24, 11024-11031

DOI: 10.1063/1.472902

Keywords: Ab initio theory, Chemical bonding, Method development

« Previous 1...101 102103104 105 Next »