J. Andrés

发表

Azonia aromatic heterocycles as a new acceptor unit in D-π-A+ vs D-A+ nonlinear optical chromophores

J. Vaquero, T. Carmona, F. Mendicuti, 2017 .

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

J. Bertrán, M. Duran, A. Lledós, 1989 .

Theoretical model for electrophilic oxygen atom insertion into hydrocarbons

M. Su, R. D. Bach, J. Andrés, 1993 .

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

B. Champagne, B. Kirtman, M. Duran, 2000 .

Synthesis of charged bis-heteroaryl donor-acceptor (D-A+) NLO-phores coupling (π-deficient-π-excessive) heteroaromatic rings.

K. Clays, J. Vaquero, F. Mendicuti, 2013, Organic & biomolecular chemistry.

Donor-(π-bridge)-azinium as D-π-A+ one-dimensional and D-π-A(+)-π-D multidimensional V-shaped chromophores.

K. Clays, J. Vaquero, F. Mendicuti, 2012, Organic & biomolecular chemistry.

Heteroaromatic Cation-Based Chromophores: Synthesis and Nonlinear Optical Properties of Alkynylazinium Salts

J. Vaquero, F. Mendicuti, Koen Clays, 2010 .

Calculation of the vibrational frequency and line strength versus applied field of carbon monoxide

J. Bertrán, M. Duran, A. Lledós, 1991 .

Novel charged NLO chromophores based on quinolizinium acceptor units

J. Vaquero, Koen Clays, T. Cañeque, 2014 .

Correlation between proton transfer and solvent motion in the (H3O2)− species

J. Bertrán, M. Duran, A. Lledós, 1986 .

Electronic structure and reactivity of dioxirane and carbonyl oxide

H. Bernhard Schlegel, Robert D. Bach, H. Schlegel, 1992 .

Ab initio study of the HCO3−/H2O exchange in the (NH3)3 ZnII(HCO3−) complex

J. Bertrán, M. Solà, M. Duran, 1995 .

Pyrrolodiazines. 2. Structure and Chemistry of Pyrrolo[1,2-a]pyrazine and 1,3-Dipolar Cycloaddition of Its Azomethine Ylides.

J. Vaquero, O. Castaño, J. M. Mínguez, 1996, The Journal of organic chemistry.

Mechanistic Versatility at Ir(PSiP) Pincer Catalysts: Triflate Proton Shuttling from 2-Butyne to Diene and [3]Dendralene Motifs

Marta Martín, E. Sola, J. Andrés, 2022, Organometallics.

POTENTIAL ENERGY SURFACE OF CYCLOOCTATETRAENE

Antonio Morreale, Obis Castaño, Raúl Palmeiro, 1998 .

Mechanistic investigations of imine hydrogenation catalyzed by cationic iridium complexes.

L. Oro, Marta Martín, E. Sola, 2006, Chemistry.

A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: the transfer reaction from pi,pi* triplet donors to 1,3,5,7-cyclooctatetraene.

M. Merchán, O. Castaño, A. Acuña, 2004, The Journal of chemical physics.

Electrodialysis in the separation of dilute aqueous solutions of sulfuric and nitric acids

R. Audinos, J. Álvarez, J. Andrés, 1993 .

A model for adhesion-producing interactions of zinc oxide surfaces with alcohols, amines, and alkenes

H. Schlegel, J. C. Ball, R. D. Bach, 1994 .

An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane.

J. Elguero, C. Hermann, R. Notario, 2001, Chemistry.

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

Emili Besalú, Xavier Fradera, Miquel Solà, 1996 .

A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier

H. Schlegel, M. Su, R. D. Bach, 1993 .

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

M. Duran, J. Luis, J. Andrés, 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 .

Electric fields acting as catalysts in chemical reactions. An ab initio study of the Walden inversion reaction

J. Bertrán, M. Duran, A. Lledós, 1988 .

Relaxation or fluctuation of the ionic atmosphere in charge-transfer reactions: an ab initio study of the charge transfer in the (H3O2)− and (FCH3F)− systems

J. Bertrán, M. Duran, A. Lledós, 1988 .

Highly efficient unbridged D-A+(D) chromophores based on the quinolizinium cation for nonlinear optical (NLO) applications

K. Clays, T. Carmona, F. Mendicuti, 2022, Dyes and Pigments.

Pyrrolodiazines. 5. Synthesis, Structure, and Chemistry of Pyrrolo[1,2-c]pyrimidine. Dipolar Cycloaddition of Pyrrolo[1,2-c]pyrimidinium Ylides

J. Vaquero, O. Castaño, J. M. Mínguez, 1999 .

Pyrrolodiazines. Part 5. Synthesis, Structure, and Chemistry of Pyrrolo[1,2-c]pyrimidine. Dipolar Cycloaddition of Pyrrolo[1,2-c]pyrimidinium Ylides.

J. Vaquero, O. Castaño, J. M. Mínguez, 2000 .

Mechanism of oxygen atom transfer from oxaziridine to a lithium enolate. A theoretical study

R. D. Bach, J. Andrés, F. A. Davis, 1992 .

Relative oxygen donor potential of dioxirane and carbonyl oxide. A theoretical study

H. Schlegel, R. D. Bach, J. Andrés, 1991 .

Theoretical study of infrared spectra perturbed by uniform electric fields: Ab initio calculations on H2O, NH3, H2CO, and C2H4

J. Bertrán, M. Duran, A. Lledós, 1991 .

Molecular electric properties and nuclear and vibrational relaxation

J. Bertrán, M. Duran, J. Andrés, 1993 .

Iridium compounds with kappa-P,P,Si (biPSi) pincer ligands: favoring reactive structures in unsaturated complexes.

Marta Martín, E. Sola, J. Andrés, 2010, Journal of the American Chemical Society.

Structure and reactivity of diamidoiron(III) hydroperoxide. The mechanism of oxygen-atom transfer to ammonia

H. Schlegel, M. Su, R. D. Bach, 1993 .

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 .

Solvent relaxation and proton transfer in the (H5O2)+(H2O)4 species

J. Bertrán, M. Duran, A. Lledós, 1985 .

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 .

VIBRATIONAL STARK EFFECT AND VIBRATIONAL STATIC ELECTRIC PROPERTIES OF N2O

J. Bertrán, M. Duran, J. Andrés, 1994 .

Donor-(π-bridge)-azinium as D-π-A+ one-dimensional and D-π-A(+)-π-D multidimensional V-shaped chromophores.

K. Clays, J. Vaquero, F. Mendicuti, 2012, Organic & biomolecular chemistry.