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Results: 1-20 |
Results: 20
DYNAMICS OF A HIGHLY-CHARGED ION IN AQUEOUS-SOLUTIONS - MD SIMULATIONS OF DILUTE CRCL3 AQUEOUS-SOLUTIONS USING INTERACTION POTENTIALS BASEDON THE HYDRATED ION CONCEPT
Authors: MARTINEZ JM PAPPALARDO RR MARCOS ES REFSON K DIAZMORENO S MUNOZPAEZ A
Citation: Jm. Martinez et al., DYNAMICS OF A HIGHLY-CHARGED ION IN AQUEOUS-SOLUTIONS - MD SIMULATIONS OF DILUTE CRCL3 AQUEOUS-SOLUTIONS USING INTERACTION POTENTIALS BASEDON THE HYDRATED ION CONCEPT, JOURNAL OF PHYSICAL CHEMISTRY B, 102(17), 1998, pp. 3272-3282
A MOLECULAR-DYNAMICS STUDY OF THE CR3+ HYDRATION BASED ON A FULLY FLEXIBLE HYDRATED ION MODEL
Authors: MARTINEZ JM PAPPALARDO RR MARCOS ES
Citation: Jm. Martinez et al., A MOLECULAR-DYNAMICS STUDY OF THE CR3+ HYDRATION BASED ON A FULLY FLEXIBLE HYDRATED ION MODEL, The Journal of chemical physics, 109(4), 1998, pp. 1445-1455
RESPONSE TO COMMENT ON EXAMINING THE INFLUENCE OF THE [ZN(H2O)(6)](2-CARLO SIMULATIONS OF ZN2+ IN WATER() GEOMETRY CHANGE ON THE MONTE)
Authors: MARCOS ES MARTINEZ JM PAPPALARDO RR
Citation: Es. Marcos et al., RESPONSE TO COMMENT ON EXAMINING THE INFLUENCE OF THE [ZN(H2O)(6)](2-CARLO SIMULATIONS OF ZN2+ IN WATER() GEOMETRY CHANGE ON THE MONTE), The Journal of chemical physics, 108(4), 1998, pp. 1752-1753
2ND HYDRATION SHELL SINGLE SCATTERING VERSUS FIRST HYDRATION SHELL MULTIPLE-SCATTERING IN M(H2O)(6)(3+) EXAFS SPECTRA
Authors: SAKANE H MUNOZPAEZ A DIAZMORENO S MARTINEZ JM PAPPALARDO RR MARCOS ES
Citation: H. Sakane et al., 2ND HYDRATION SHELL SINGLE SCATTERING VERSUS FIRST HYDRATION SHELL MULTIPLE-SCATTERING IN M(H2O)(6)(3+) EXAFS SPECTRA, Journal of the American Chemical Society, 120(40), 1998, pp. 10397-10401
EXAFS STUDY OF THE HYDRATION STRUCTURE OF GA3-SOLUTION - COMPARISON OF DATA FROM 2 LABORATORIES( AQUEOUS)
Authors: MUNOZPAEZ A DIAZMORENO S SANCHEZMARCOS E MARTINEZ JM PAPPALARDO RR PERSSON I SANDSTROM M PATTANAIK S LINDQUISTREIS P
Citation: A. Munozpaez et al., EXAFS STUDY OF THE HYDRATION STRUCTURE OF GA3-SOLUTION - COMPARISON OF DATA FROM 2 LABORATORIES( AQUEOUS), Journal de physique. IV, 7(C2), 1997, pp. 647-648
STUDY OF THE AG-CHEMICAL SOLVATION MODEL( HYDRATION BY MEANS OF A SEMICONTINUUM QUANTUM)
Authors: MARTINEZ JM PAPPALARDO RR MARCOS ES
Citation: Jm. Martinez et al., STUDY OF THE AG-CHEMICAL SOLVATION MODEL( HYDRATION BY MEANS OF A SEMICONTINUUM QUANTUM), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(24), 1997, pp. 4444-4448
AN EXPERIMENTAL AND THEORETICAL-STUDY ON THE PROTOTROPIC EQUILIBRIA OF THE 4 CARBOLINE ISOMERS
Authors: ANGULO G CARMONA C PAPPALARDO RR MUNOZ MA GUARDADO P MARCOS ES BALON M
Citation: G. Angulo et al., AN EXPERIMENTAL AND THEORETICAL-STUDY ON THE PROTOTROPIC EQUILIBRIA OF THE 4 CARBOLINE ISOMERS, Journal of organic chemistry, 62(15), 1997, pp. 5104-5109
ROLE OF GEOMETRICAL RELAXATION IN SOLUTION OF SIMPLE MOLECULES EXHIBITING ANOMERIC EFFECTS
Authors: MARCOS ES PAPPALARDO RR CHIARA JL DOMENE MC MARTINEZ JM PARRONDO RM
Citation: Es. Marcos et al., ROLE OF GEOMETRICAL RELAXATION IN SOLUTION OF SIMPLE MOLECULES EXHIBITING ANOMERIC EFFECTS, Journal of molecular structure. Theochem, 371, 1996, pp. 245-256
APPLICATION OF THE HYDRATED ION CONCEPT FOR MODELING AQUEOUS-SOLUTIONS CONTAINING HIGHLY-CHARGED IONS - A MONTE-CARLO SIMULATION OF CR3-INITIO INTERMOLECULAR POTENTIAL( IN WATER USING AN AB)
Authors: PAPPALARDO RR MARTINEZ JM MARCOS ES
Citation: Rr. Pappalardo et al., APPLICATION OF THE HYDRATED ION CONCEPT FOR MODELING AQUEOUS-SOLUTIONS CONTAINING HIGHLY-CHARGED IONS - A MONTE-CARLO SIMULATION OF CR3-INITIO INTERMOLECULAR POTENTIAL( IN WATER USING AN AB), Journal of physical chemistry, 100(28), 1996, pp. 11748-11754
EXAMINING THE INFLUENCE OF THE [ZN(H2O)(6)](2-CARLO SIMULATIONS OF ZN2+ IN WATER() GEOMETRY CHANGE ON THE MONTE)
Authors: MARCOS ES MARTINEZ JM PAPPALARDO RR
Citation: Es. Marcos et al., EXAMINING THE INFLUENCE OF THE [ZN(H2O)(6)](2-CARLO SIMULATIONS OF ZN2+ IN WATER() GEOMETRY CHANGE ON THE MONTE), The Journal of chemical physics, 105(14), 1996, pp. 5968-5970
EXAFS INVESTIGATION OF INNER-SPHERE AND OUTER-SPHERE CHLOROAQUO COMPLEXES OF CR3-SOLUTIONS( IN AQUEOUS)
Authors: DIAZMORENO S MUNOZPAEZ A MARTINEZ JM PAPPALARDO RR MARCOS ES
Citation: S. Diazmoreno et al., EXAFS INVESTIGATION OF INNER-SPHERE AND OUTER-SPHERE CHLOROAQUO COMPLEXES OF CR3-SOLUTIONS( IN AQUEOUS), Journal of the American Chemical Society, 118(50), 1996, pp. 12654-12664
EXAFS INVESTIGATION OF THE 2ND HYDRATION SHELL OF METAL-CATIONS IN DILUTE AQUEOUS-SOLUTIONS
Authors: MUNOZPAEZ A DIAZ S PEREZ PJ MARTINZAMORA ME MARTINEZ JM PAPPALARDO RR MARCOS ES
Citation: A. Munozpaez et al., EXAFS INVESTIGATION OF THE 2ND HYDRATION SHELL OF METAL-CATIONS IN DILUTE AQUEOUS-SOLUTIONS, Physica. B, Condensed matter, 209(1-4), 1995, pp. 395-397
AN AB-INITIO MC-SCF STUDY OF THE SOLVENT EFFECTS IN POLAR AND NONPOLAR [2-CYCLOADDITIONS(2])
Authors: BERNARDI F PAPPALARDO RR ROBB MA VENTURINI A
Citation: F. Bernardi et al., AN AB-INITIO MC-SCF STUDY OF THE SOLVENT EFFECTS IN POLAR AND NONPOLAR [2-CYCLOADDITIONS(2]), Journal of molecular structure. Theochem, 357(1-2), 1995, pp. 33-36
CALCULATION OF THE WEIGHTS OF RESONANCE STRUCTURES OF MOLECULES IN SOLUTION
Authors: PARRONDO RM KARAFILOGLOU P PAPPALARDO RR MARCOS ES
Citation: Rm. Parrondo et al., CALCULATION OF THE WEIGHTS OF RESONANCE STRUCTURES OF MOLECULES IN SOLUTION, Journal of physical chemistry, 99(17), 1995, pp. 6461-6467
DETERMINATION OF THE 2ND HYDRATION SHELL OF CR3(-SOLUTIONS BY EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE() AND ZN2+ IN AQUEOUS)
Authors: MUNOZPAEZ A PAPPALARDO RR MARCOS ES
Citation: A. Munozpaez et al., DETERMINATION OF THE 2ND HYDRATION SHELL OF CR3(-SOLUTIONS BY EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE() AND ZN2+ IN AQUEOUS), Journal of the American Chemical Society, 117(47), 1995, pp. 11710-11720
GEOMETRICAL STRUCTURE OF THE CIS-ISOMERS AND TRANSISOMERS OF 1,2-DIHALOETHYLENES AND THE ENERGIES OF THEIR CHEMICAL-EQUILIBRIUM IN SOLUTION
Authors: PAPPALARDO RR MARTINEZ JM MARCOS ES
Citation: Rr. Pappalardo et al., GEOMETRICAL STRUCTURE OF THE CIS-ISOMERS AND TRANSISOMERS OF 1,2-DIHALOETHYLENES AND THE ENERGIES OF THEIR CHEMICAL-EQUILIBRIUM IN SOLUTION, Chemical physics letters, 225(1-3), 1994, pp. 202-207
AN MCSCF STUDY OF THE EFFECT OF SUBSTITUENTS AND SOLVENT ON THE [2-BUTYLCYANOKETENE TO PHENYLETHENE(2]CYCLOADDITION OF TERT)
Authors: REGUERO M PAPPALARDO RR ROBB MA RZEPA HS
Citation: M. Reguero et al., AN MCSCF STUDY OF THE EFFECT OF SUBSTITUENTS AND SOLVENT ON THE [2-BUTYLCYANOKETENE TO PHENYLETHENE(2]CYCLOADDITION OF TERT), Perkin transactions. 2, (8), 1993, pp. 1499-1502
RECOVERING THE CONCEPT OF THE HYDRATED ION FOR MODELING IONIC-SOLUTIONS - A MONTE-CARLO STUDY OF ZN-2+ IN WATER
Authors: PAPPALARDO RR MARCOS ES
Citation: Rr. Pappalardo et Es. Marcos, RECOVERING THE CONCEPT OF THE HYDRATED ION FOR MODELING IONIC-SOLUTIONS - A MONTE-CARLO STUDY OF ZN-2+ IN WATER, Journal of physical chemistry, 97(17), 1993, pp. 4500-4504
CALCULATION OF SOLVATOCHROMIC SHIFTS USING MC-SCF THEORY - THE N-PI-ASTERISK TRANSITION OF ACETONE
Authors: PAPPALARDO RR REGUERO M ROBB MA FRISH M
Citation: Rr. Pappalardo et al., CALCULATION OF SOLVATOCHROMIC SHIFTS USING MC-SCF THEORY - THE N-PI-ASTERISK TRANSITION OF ACETONE, Chemical physics letters, 212(1-2), 1993, pp. 12-17
SOLVENT EFFECTS ON MOLECULAR GEOMETRIES AND ISOMERIZATION PROCESSES -A STUDY OF PUSH-PULL ETHYLENES IN SOLUTION
Authors: PAPPALARDO RR MARCOS ES RUIZLOPEZ MF RINALDI D RIVAIL JL
Citation: Rr. Pappalardo et al., SOLVENT EFFECTS ON MOLECULAR GEOMETRIES AND ISOMERIZATION PROCESSES -A STUDY OF PUSH-PULL ETHYLENES IN SOLUTION, Journal of the American Chemical Society, 115(9), 1993, pp. 3722-3730
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