AAAAAA
Results: 1-25/29
Authors:
RAMIREZ FJ
TUNON I
SILLA E
Citation: Fj. Ramirez et al., AMINO-ACID CHEMISTRY IN SOLUTION - STRUCTURAL STUDY AND VIBRATIONAL DYNAMICS OF GLUTAMINE IN SOLUTION - AN AB-INITIO REACTION FIELD MODEL, JOURNAL OF PHYSICAL CHEMISTRY B, 102(32), 1998, pp. 6290-6298
Authors:
TUNON I
SILLA E
MILLOT C
MARTINSCOSTA MTC
RUIZLOPEZ MF
Citation: I. Tunon et al., INTRAMOLECULAR PROTON-TRANSFER OF GLYCINE IN AQUEOUS-SOLUTION USING QUANTUM MECHANICS-MOLECULAR MECHANICS SIMULATIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(45), 1998, pp. 8673-8678
Authors:
PASCUALAHUIR JL
SILLA E
TUNON I
Citation: Jl. Pascualahuir et al., THE SOLVENT-EXCLUDING SURFACE AS A DESCRIPTOR OF IONIC CHANNELS - GRAMICIDIN-A, Journal of molecular structure. Theochem, 426, 1998, pp. 331-338
Authors:
TORTONDA FR
PASCUALAHUIR JL
SILLA E
TUNON I
RAMIREZ FJ
Citation: Fr. Tortonda et al., AMINO-ACID ZWITTERIONS IN SOLUTION - GEOMETRIC, ENERGETIC, AND VIBRATIONAL ANALYSIS USING DENSITY-FUNCTIONAL THEORY CONTINUUM MODEL-CALCULATIONS, The Journal of chemical physics, 109(2), 1998, pp. 592-602
Authors:
PITARCH J
RUIZLOPEZ MF
SILLA E
PASCUALAHUIR JL
TUNON I
Citation: J. Pitarch et al., NEUTRAL AND ALKALINE HYDROLYZES OF MODEL BETA-LACTAM ANTIBIOTICS - A AB-INITIO STUDY OF WATER CATALYSIS, Journal of the American Chemical Society, 120(9), 1998, pp. 2146-2155
Authors:
PITARCH J
RUIZLOPEZ MF
PASCUALAHUIR JL
SILLA E
TUNON I
Citation: J. Pitarch et al., AB-INITIO CALCULATIONS ON NEUTRAL AND ALKALINE HYDROLYZES OF BETA-LACTAM ANTIBIOTICS - A THEORETICAL-STUDY INCLUDING SOLVENT EFFECTS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(18), 1997, pp. 3581-3588
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: I. Tunon et al., MOLECULAR-DYNAMICS SIMULATIONS OF ELEMENTARY CHEMICAL PROCESSES IN LIQUID WATER USING COMBINED DENSITY-FUNCTIONAL AND MOLECULAR MECHANICS POTENTIALS .1. PROTON-TRANSFER IN STRONGLY H-BONDED COMPLEXES, The Journal of chemical physics, 106(9), 1997, pp. 3633-3642
Authors:
STRNAD M
MARTINSCOSTA MTC
MILLOT C
TUNON I
RUIZLOPEZ MF
RIVAIL JL
Citation: M. Strnad et al., MOLECULAR-DYNAMICS SIMULATIONS OF ELEMENTARY CHEMICAL PROCESSES IN LIQUID WATER USING COMBINED DENSITY-FUNCTIONAL AND MOLECULAR MECHANICS POTENTIALS .2. CHARGE SEPARATION PROCESSES, The Journal of chemical physics, 106(9), 1997, pp. 3643-3657
Authors:
MOLINER V
CASTILLO R
SAFONT VS
OLIVA M
BOHN S
TUNON I
ANDRES J
Citation: V. Moliner et al., A THEORETICAL-STUDY OF THE FAVORSKII REARRANGEMENT - CALCULATION OF GAS-PHASE REACTION PATHS AND SOLVATION EFFECTS ON THE MOLECULAR MECHANISM FOR THE TRANSPOSITION OF THE ALPHA-CHLOROCYCLOBUTANONE, Journal of the American Chemical Society, 119(8), 1997, pp. 1941-1947
Authors:
MOLINER V
ANDRES J
ARNAU A
SILLA E
TUNON I
Citation: V. Moliner et al., ROTATIONAL-CONSTANTS AND DIPOLE-MOMENTS OF INTERSTELLAR POLYYNES - A COMPARATIVE MP2 AND DENSITY-FUNCTIONAL (BP86) STUDY, Chemical physics, 206(1-2), 1996, pp. 57-61
Authors:
TUNON I
RUIZLOPEZ MF
RINALDI D
BERTRAN J
Citation: I. Tunon et al., COMPUTATION OF HYDRATION FREE-ENERGIES USING A PARAMETERIZED CONTINUUM MODEL - STUDY OF EQUILIBRIUM GEOMETRIES AND REACTIVE PROCESSES IN WATER SOLUTION, Journal of computational chemistry, 17(2), 1996, pp. 148-155
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
RIVAIL JL
Citation: I. Tunon et al., A COUPLED DENSITY FUNCTIONAL-MOLECULAR MECHANICS MONTE-CARLO SIMULATION METHOD - THE WATER MOLECULE IN LIQUID WATER, Journal of computational chemistry, 17(1), 1996, pp. 19-29
Authors:
TUNON I
TORTONDA FR
PASCUALAHUIR JL
SILLA E
Citation: I. Tunon et al., CORRELATION-EFFECTS IN PROTON-TRANSFER REACTIONS IN SOLUTION, Journal of molecular structure. Theochem, 371, 1996, pp. 117-121
Authors:
TORTONDA FR
PASCUALAHUIR JL
SILLA E
TUNON I
Citation: Fr. Tortonda et al., WHY IS GLYCINE A ZWITTERION IN AQUEOUS-SOLUTION - A THEORETICAL-STUDYOF SOLVENT STABILIZING FACTORS, Chemical physics letters, 260(1-2), 1996, pp. 21-26
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: I. Tunon et al., A HYBRID DENSITY-FUNCTIONAL CLASSICAL MOLECULAR-DYNAMICS SIMULATION OF A WATER MOLECULE IN LIQUID WATER, JOURNAL OF MOLECULAR MODELING, 1(4), 1995, pp. 196-201
Authors:
TORTONDA FR
PASCUALAHUIR JL
SILLA E
TUNON I
Citation: Fr. Tortonda et al., SOLVENT EFFECTS ON THE THERMODYNAMICS AND KINETICS OF THE PROTON-TRANSFER BETWEEN HYDRONIUM ION AND AMMONIA - A THEORETICAL-STUDY USING THECONTINUUM AND THE DISCRETE MODELS, Journal of physical chemistry, 99(33), 1995, pp. 12525-12528
Authors:
TUNON I
RINALDI D
RUIZLOPEZ MF
RIVAIL JL
Citation: I. Tunon et al., HYDROXIDE ION IN LIQUID WATER - STRUCTURE, ENERGETICS, AND PROTON-TRANSFER USING A MIXED DISCRETE-CONTINUUM AB-INITIO MODEL, Journal of physical chemistry, 99(11), 1995, pp. 3798-3805
Authors:
ARNAU A
TUNON I
SILLA E
Citation: A. Arnau et al., THE DISCOVERY OF THE CHEMISTRY AMONG THE STARS, Journal of chemical education, 72(9), 1995, pp. 776-781
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: I. Tunon et al., COUPLED DENSITY FUNCTIONAL MOLECULAR MECHANICS MONTE-CARLO SIMULATIONS OF IONS IN WATER - THE BROMIDE ION/, Chemical physics letters, 241(4), 1995, pp. 450-456
Authors:
TUNON I
SILLA E
BERTRAN J
Citation: I. Tunon et al., TRANSITION STRUCTURES OF THE FRIEDEL-CRAFTS REACTION IN SOLUTION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1757-1761
Authors:
PASCUALAHUIR JL
SILLA E
TUNON I
Citation: Jl. Pascualahuir et al., GEPOL - AN IMPROVED DESCRIPTION OF MOLECULAR-SURFACES .3. A NEW ALGORITHM FOR THE COMPUTATION OF A SOLVENT-EXCLUDING SURFACE, Journal of computational chemistry, 15(10), 1994, pp. 1127-1138
Authors:
ANDRES J
BOHM S
MOLINER V
SILLA E
TUNON I
Citation: J. Andres et al., A THEORETICAL-STUDY OF STATIONARY STRUCTURES FOR THE ADDITION OF AZIDE ANION TO TETROFURANOSIDES - MODELING THE KINETIC AND THERMODYNAMIC CONTROLS BY SOLVENT EFFECTS, Journal of physical chemistry, 98(28), 1994, pp. 6955-6960
Authors:
TUNON I
SILLA E
PASCUALAHUIR JL
Citation: I. Tunon et al., EVALUATION OF TRANSFER FREE-ENERGIES, Journal of physical chemistry, 98(2), 1994, pp. 377-379
Authors:
MORENO R
SILLA E
TUNON I
ARNAU A
Citation: R. Moreno et al., AB-INITIO ROTATIONAL-CONSTANTS OF THE NITRILES DERIVED FROM CYANODIACETYLENE (HC4CN), The Astrophysical journal, 437(1), 1994, pp. 532-539
Authors:
ARNAU A
SILLA E
TUNON I
Citation: A. Arnau et al., CALCULATED ROTATIONAL-CONSTANTS OF INTERSTELLAR SPECIES - HYDROGENATED DERIVATIVES OF HCN AND HC3N, The Astrophysical journal. Supplement series, 88(2), 1993, pp. 595-608