Perturbed Infrared Spectrum and Vibrational Contribution to Electric Properties of CO2: An ab Initio SCF Study

Authors: Jose Luis Andres, Juan Bertran, Miquel Duran, Josep Marti

The Journal of Physical Chemistry, 1994, 98, 11, 2803-2808

DOI: 10.1021/j100062a013

An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

Authors: Miquel Solá, Jordi Mestres, Josep Martí, Miquel Duran

Chemical Physics Letters, 1994, 231, 2-3, 325-330

DOI: 10.1016/0009-2614(94)01249-0

Generalized Rayleigh-Schr�dinger perturbation theory in matrix form

Authors: Emili Besal�, Ramon Carb�

Journal of Mathematical Chemistry, 1994, 15, 1, 397-406

DOI: 10.1007/bf01277573

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

Authors: Jordi Mestres, Miquel Solà, Miquel Duran, Ramon Carbó

Journal of Computational Chemistry, 1994, 15, 10, 1113-1120

DOI: 10.1002/jcc.540151007

A quantum chemical AM1 study of a Diels–Alder and retro-Diels–Alder tandem reaction

Authors: Montserrat Ventura, Cristobal Segura, Miquel Solà

J. Chem. Soc., Perkin Trans. 2, 1994, 2, 281-284

DOI: 10.1039/p29940000281

Molecular Quantum Similarity: theoretical Framework, Ordering Principles, and Visualization Techniques

Authors: Ramon Carbó, Blanca Calabuig, Leonel Vera, Emili Besalú

Advances in Quantum Chemistry, 1994, 253-313

DOI: 10.1016/s0065-3276(08)60021-0

Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles

Authors: Jordi Mestres, Miquel Duran

International Journal of Quantum Chemistry, 1993, 47, 4, 307-317

DOI: 10.1002/qua.560470404

Polarized .pi.-frontier molecular orbitals. A method for predicting diastereofacial selectivities

Authors: Xiao Ling Huang, J. J. Dannenberg, Miquel Duran, Juan Bertran

Journal of the American Chemical Society, 1993, 115, 10, 4024-4030

DOI: 10.1021/ja00063a023

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

Authors: Jordi Mestres, Miquel Duran, Pedro Martin-Zarza, Eduardo Medina de la Rosa, Pedro Gili

Inorganic Chemistry, 1993, 32, 22, 4708-4713

DOI: 10.1021/ic00074a011

Nested summation symbols and perturbation theory

Authors: Ramon Carb�, Emili Besal�

Journal of Mathematical Chemistry, 1993, 13, 1, 331-342

DOI: 10.1007/bf01165573

Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method

Authors: Miquel Sola, Merce Balcells, Miquel Duran, Agusti Lledos, Juan Bertran

International Journal of Quantum Chemistry, 1992, 44, 5, 887-895

DOI: 10.1002/qua.560440516

Many Center AO Integral Evaluation Using Cartesian Exponential Type Orbitals (CETO’S)

Authors: Ramon Carbó, Emili Besalú

Advances in Quantum Chemistry, 1992, 115-237

DOI: 10.1016/s0065-3276(08)60102-1

Molsimil – 88: Molecular similarity calculations using a CNDO-like approximation

Authors: Ramon Carbó, Blanca Calabuig

Computer Physics Communications, 1989, 55, 1, 117-126

DOI: 10.1016/0010-4655(89)90070-2

Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations

Authors: Ramon Carbó, Blanca Calabuig

Computer Physics Communications, 1989, 52, 3, 345-354

DOI: 10.1016/0010-4655(89)90110-0

Jacobi Rotations: A General Procedure for Electronic Energy Optimization

Authors: Ramon Carbó, Joan Miró, Llorenç Domingo, Juan J. Novoa

Advances in Quantum Chemistry, 1989, 375-441

DOI: 10.1016/s0065-3276(08)60630-9

Electrical conductivities of halide salts in aqueous formamide solutions

Authors: Javier Dom�nech, Joan Mir�

Monatshefte f�r Chemie Chemical Monthly, 1988, 119, 3, 277-286

DOI: 10.1007/bf00810252

HETEROAROMATIC MOTIFS IN RESORCINARENE-DERIVED CAVITAND RECEPTORS: STRUCTURAL AND FUNCTIONAL ELEMENTS

Authors: David Lozano, Agustí Lledó

Targets in Heterocyclic Systems, 23, 155

DOI: 10.17374/TARGETS.2020.23.155

Photochemical CO2 Reduction Driven by Water-Soluble Copper(I) Photosensitizer with the Catalysis Accelerated by Multi-Electron Chargeable Cobalt Porphyrin