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Results: 1-25 | 26-40
Results: 1-25/40
INTER-ANION O-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O- HYDROGEN-BOND LIKE INTERACTIONS - THE BREAKDOWN OF THE STRENGTH-LENGTH ANALOGY
Authors: BRAGA D GREPIONI F NOVOA JJ
Citation: D. Braga et al., INTER-ANION O-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O- HYDROGEN-BOND LIKE INTERACTIONS - THE BREAKDOWN OF THE STRENGTH-LENGTH ANALOGY, Chemical communications, (18), 1998, pp. 1959-1960
ASSOCIATION OF 2-COORDINATE COPPER(I) COMPLEXES - SWITCHING ON AND OFF CU-CENTER-DOT-CENTER-DOT-CENTER-DOT-CU, LIGAND-CENTER-DOT-CENTER-DOT-CENTER-DOT-LIGAND AND CU-LIGAND INTERACTIONS
Authors: LIU XY MOTA F ALEMANY P NOVOA JJ ALVAREZ S
Citation: Xy. Liu et al., ASSOCIATION OF 2-COORDINATE COPPER(I) COMPLEXES - SWITCHING ON AND OFF CU-CENTER-DOT-CENTER-DOT-CENTER-DOT-CU, LIGAND-CENTER-DOT-CENTER-DOT-CENTER-DOT-LIGAND AND CU-LIGAND INTERACTIONS, Chemical communications, (10), 1998, pp. 1149-1150
C-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O HYDROGEN-BONDS IN THE MIXED-VALENCE SALT [(ETA(6)-C6H6)(2)CR](-) AND THE BREAKDOWN OF THE LENGTH()[CRO3(OCH3)]()STRENGTH ANALOGY/
Authors: BRAGA D GREPIONI F TAGLIAVINI E NOVOA JJ MOTA F
Citation: D. Braga et al., C-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O HYDROGEN-BONDS IN THE MIXED-VALENCE SALT [(ETA(6)-C6H6)(2)CR](-) AND THE BREAKDOWN OF THE LENGTH()[CRO3(OCH3)]()STRENGTH ANALOGY/, New journal of chemistry, 22(8), 1998, pp. 755-757
ON THE VALIDITY OF THE MCCONNELL-I MODEL OF FERROMAGNETIC INTERACTIONS - THE [2.2]PARACYCLOPHANE EXAMPLE
Authors: DEUMAL M NOVOA JJ BEARPARK MJ CELANI P OLIVUCCI M ROBB MA
Citation: M. Deumal et al., ON THE VALIDITY OF THE MCCONNELL-I MODEL OF FERROMAGNETIC INTERACTIONS - THE [2.2]PARACYCLOPHANE EXAMPLE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(43), 1998, pp. 8404-8412
AN ANALYTICAL REPRESENTATION OF THE GROUND POTENTIAL-ENERGY SURFACE ((2)A') OF THE H-2-HCL+CL AND CL+HCL-]HCL+CL REACTIONS, BASED ON AB-INITIO CALCULATIONS(CL)
Authors: GONZALEZ M HIJAZO J NOVOA JJ SAYOS R
Citation: M. Gonzalez et al., AN ANALYTICAL REPRESENTATION OF THE GROUND POTENTIAL-ENERGY SURFACE ((2)A') OF THE H-2-HCL+CL AND CL+HCL-]HCL+CL REACTIONS, BASED ON AB-INITIO CALCULATIONS(CL), The Journal of chemical physics, 108(8), 1998, pp. 3168-3177
FRAMEWORK BONDING AND COORDINATION SPHERE REARRANGEMENT IN THE M2X2 CORES OF SYNTHETIC ANALOGS OF OXYHEMOCYANIN AND RELATED CU AND PT COMPLEXES
Authors: LIU XY PALACIOS AA NOVOA JJ ALVAREZ S
Citation: Xy. Liu et al., FRAMEWORK BONDING AND COORDINATION SPHERE REARRANGEMENT IN THE M2X2 CORES OF SYNTHETIC ANALOGS OF OXYHEMOCYANIN AND RELATED CU AND PT COMPLEXES, Inorganic chemistry, 37(6), 1998, pp. 1202-1212
ARE NONLINEAR C-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O CONTACTS HYDROGEN-BONDS OR VAN-DER-WAALS INTERACTIONS - ESTABLISHING THE LIMITS BETWEEN HYDROGEN-BONDS AND VAN-DER-WAALS INTERACTIONS
Authors: NOVOA JJ LAFUENTE P MOTA F
Citation: Jj. Novoa et al., ARE NONLINEAR C-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O CONTACTS HYDROGEN-BONDS OR VAN-DER-WAALS INTERACTIONS - ESTABLISHING THE LIMITS BETWEEN HYDROGEN-BONDS AND VAN-DER-WAALS INTERACTIONS, Chemical physics letters, 290(4-6), 1998, pp. 519-525
POTENTIAL-ENERGY SURFACE OF WEAKLY BONDED INTERMOLECULAR COMPLEXES - DOES ONE NEED COUNTERPOISE CORRECTIONS FOR A PROPER REPRESENTATION - ANUMERICAL TEST USING NEAR COMPLETE BASIS-SETS
Authors: NOVOA JJ PLANAS M
Citation: Jj. Novoa et M. Planas, POTENTIAL-ENERGY SURFACE OF WEAKLY BONDED INTERMOLECULAR COMPLEXES - DOES ONE NEED COUNTERPOISE CORRECTIONS FOR A PROPER REPRESENTATION - ANUMERICAL TEST USING NEAR COMPLETE BASIS-SETS, Chemical physics letters, 285(3-4), 1998, pp. 186-197
STRUCTURE OF THE FIRST SOLVATION SHELL OF THE HYDROXIDE ANION - A MODEL STUDY USING OH-(H2O)(N) (N=4, 5, 6, 7, 11, 17) CLUSTERS
Authors: NOVOA JJ MOTA F DELVALLE CP PLANAS M
Citation: Jj. Novoa et al., STRUCTURE OF THE FIRST SOLVATION SHELL OF THE HYDROXIDE ANION - A MODEL STUDY USING OH-(H2O)(N) (N=4, 5, 6, 7, 11, 17) CLUSTERS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(42), 1997, pp. 7842-7853
A THEORETICAL-ANALYSIS OF THE PACKING AND POLYMORPHISM OF THE 2-HYDRONITRONYL NITROXIDE CRYSTAL
Authors: NOVOA JJ DEUMAL M KINOSHITA M HOSOKISHI Y VECIANA J CIRUJEDA J
Citation: Jj. Novoa et al., A THEORETICAL-ANALYSIS OF THE PACKING AND POLYMORPHISM OF THE 2-HYDRONITRONYL NITROXIDE CRYSTAL, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 305, 1997, pp. 129-141
THEORETICAL-ANALYSIS OF THE PACKING AND POLYMORPHISM OF MOLECULAR-CRYSTALS USING QUANTUM-MECHANICAL METHODS - THE PACKING OF THE 2-HYDRO NITRONYL NITROXIDE
Authors: NOVOA JJ DEUMAL M
Citation: Jj. Novoa et M. Deumal, THEORETICAL-ANALYSIS OF THE PACKING AND POLYMORPHISM OF MOLECULAR-CRYSTALS USING QUANTUM-MECHANICAL METHODS - THE PACKING OF THE 2-HYDRO NITRONYL NITROXIDE, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 305, 1997, pp. 143-156
STRENGTH AND DIRECTIONALITY OF THE SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-S(SP(3)) INTERACTION - AN AB-INITIO STUDY USING THE H2S-CENTER-DOT-CENTER-DOT-CENTER-DOT-CH4 MODEL COMPLEX
Authors: ROVIRA C NOVOA JJ
Citation: C. Rovira et Jj. Novoa, STRENGTH AND DIRECTIONALITY OF THE SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-S(SP(3)) INTERACTION - AN AB-INITIO STUDY USING THE H2S-CENTER-DOT-CENTER-DOT-CENTER-DOT-CH4 MODEL COMPLEX, Chemical physics letters, 279(3-4), 1997, pp. 140-150
DENSITY-FUNCTIONAL COMPUTATIONS ON THE STRUCTURE AND STABILITY OF OH-(H2O)(N) (N=1-3) CLUSTERS - A TEST STUDY
Authors: DELVALLE CP NOVOA JJ
Citation: Cp. Delvalle et Jj. Novoa, DENSITY-FUNCTIONAL COMPUTATIONS ON THE STRUCTURE AND STABILITY OF OH-(H2O)(N) (N=1-3) CLUSTERS - A TEST STUDY, Chemical physics letters, 269(5-6), 1997, pp. 401-407
SUBSTITUENT EFFECTS IN INTERMOLECULAR SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O(SP(3)) CONTACTS - HOW STRONG CAN A SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O(SP(3)) HYDROGEN-BOND BE
Authors: NOVOA JJ MOTA F
Citation: Jj. Novoa et F. Mota, SUBSTITUENT EFFECTS IN INTERMOLECULAR SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O(SP(3)) CONTACTS - HOW STRONG CAN A SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O(SP(3)) HYDROGEN-BOND BE, Chemical physics letters, 266(1-2), 1997, pp. 23-30
THEORETICAL-ANALYSIS OF THE CRYSTAL PACKING OF NITRONYL NITROXIDE RADICALS - THE PACKING OF THE ALPHA-2-HYDRO NITRONYL NITROXIDE RADICAL
Authors: DEUMAL M CIRUJEDA J VECIANA J KINOSHITA M HOSOKOSHI Y NOVOA JJ
Citation: M. Deumal et al., THEORETICAL-ANALYSIS OF THE CRYSTAL PACKING OF NITRONYL NITROXIDE RADICALS - THE PACKING OF THE ALPHA-2-HYDRO NITRONYL NITROXIDE RADICAL, Chemical physics letters, 265(1-2), 1997, pp. 190-199
ORGANIC FERROMAGNETS - HYDROGEN-BONDED SUPRAMOLECULAR MAGNETIC ORGANIZATIONS DERIVED FROM HYDROXYLATED PHENYL ALPHA-NITRONYL NITROXIDE RADICALS
Authors: VECIANA J CIRUJEDA J ROVIRA C MOLINS E NOVOA JJ
Citation: J. Veciana et al., ORGANIC FERROMAGNETS - HYDROGEN-BONDED SUPRAMOLECULAR MAGNETIC ORGANIZATIONS DERIVED FROM HYDROXYLATED PHENYL ALPHA-NITRONYL NITROXIDE RADICALS, Journal de physique. I, 6(12), 1996, pp. 1967-1986
THE DETERMINANT ROLE OF WATER IN THE IONIC DISSOCIATION OF HO2
Authors: DELVALLE CP VALDEMORO C NOVOA JJ
Citation: Cp. Delvalle et al., THE DETERMINANT ROLE OF WATER IN THE IONIC DISSOCIATION OF HO2, Journal of molecular structure. Theochem, 371, 1996, pp. 143-152
KINETICS OF THE PROTON-TRANSFER IN X-CENTER-DOT-CENTER-DOT-CENTER-DOT(H2O)(4) CLUSTER (X=H2O, NH3, H2S, AND HCL) - EVIDENCE OF A CONCERTED MECHANISM
Authors: PLANAS M LEE C NOVOA JJ
Citation: M. Planas et al., KINETICS OF THE PROTON-TRANSFER IN X-CENTER-DOT-CENTER-DOT-CENTER-DOT(H2O)(4) CLUSTER (X=H2O, NH3, H2S, AND HCL) - EVIDENCE OF A CONCERTED MECHANISM, Journal of physical chemistry, 100(41), 1996, pp. 16495-16501
IONIZATION OF BASES IN WATER - STRUCTURE AND STABILITY OF THE NH4-DOT-CENTER-DOT-CENTER-DOT-OH- IONIC FORMS IN AMMONIA-WATER CLUSTERS(CENTER)
Authors: LEE C FITZGERALD G PLANAS M NOVOA JJ
Citation: C. Lee et al., IONIZATION OF BASES IN WATER - STRUCTURE AND STABILITY OF THE NH4-DOT-CENTER-DOT-CENTER-DOT-OH- IONIC FORMS IN AMMONIA-WATER CLUSTERS(CENTER), Journal of physical chemistry, 100(18), 1996, pp. 7398-7404
AN AB-INITIO ANALYTICAL POTENTIAL-ENERGY SURFACE FOR THE O(P-3)-]CO(X(1)SIGMA(+))+S(P-3) REACTION USEFUL FOR KINETIC AND DYNAMICAL STUDIES(CS(X(1)SIGMA(+)))
Authors: GONZALEZ M HIJAZO J NOVOA JJ SAYOS R
Citation: M. Gonzalez et al., AN AB-INITIO ANALYTICAL POTENTIAL-ENERGY SURFACE FOR THE O(P-3)-]CO(X(1)SIGMA(+))+S(P-3) REACTION USEFUL FOR KINETIC AND DYNAMICAL STUDIES(CS(X(1)SIGMA(+))), The Journal of chemical physics, 105(24), 1996, pp. 10999-11006
THE SYMMETRY-BREAKING PROBLEM IN THE TRIFLOURIDE ANION - A MULTIREFERENCE APPROACH
Authors: MOTA F NOVOA JJ
Citation: F. Mota et Jj. Novoa, THE SYMMETRY-BREAKING PROBLEM IN THE TRIFLOURIDE ANION - A MULTIREFERENCE APPROACH, The Journal of chemical physics, 105(19), 1996, pp. 8777-8784
A THEORETICAL-STUDY OF THE IONIC DISSOCIATION OF HF, HCL, AND H2S IN WATER CLUSTERS
Authors: LEE CT SOSA C PLANAS M NOVOA JJ
Citation: Ct. Lee et al., A THEORETICAL-STUDY OF THE IONIC DISSOCIATION OF HF, HCL, AND H2S IN WATER CLUSTERS, The Journal of chemical physics, 104(18), 1996, pp. 7081-7085
ON THE USEFULNESS OF THE COUNTERPOISE METHOD ON HYDROGEN-BONDED COMPLEXES - A NUMERICAL TEST USING NEAR COMPLETE BASIS-SETS ON H2O...HF, (H2O)(2), (HF)(2) AND CH4...H2O
Authors: NOVOA JJ PLANAS M ROVIRA MC
Citation: Jj. Novoa et al., ON THE USEFULNESS OF THE COUNTERPOISE METHOD ON HYDROGEN-BONDED COMPLEXES - A NUMERICAL TEST USING NEAR COMPLETE BASIS-SETS ON H2O...HF, (H2O)(2), (HF)(2) AND CH4...H2O, Chemical physics letters, 251(1-2), 1996, pp. 33-46
THE HYDROGEN-BONDING STRATEGY - A NEW APPROACH TOWARDS PURELY ORGANICMOLECULAR FERROMAGNETS/
Authors: CIRUJEDA J HERNANDEZGASIO E DEPANTHOU FL LAUGIER J MAS M MOLINS E ROVIRA C NOVOA JJ REY P VECIANA J
Citation: J. Cirujeda et al., THE HYDROGEN-BONDING STRATEGY - A NEW APPROACH TOWARDS PURELY ORGANICMOLECULAR FERROMAGNETS/, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 271, 1995, pp. 1-12
AB-INITIO COMPUTATION OF THE SPIN POPULATION OF SUBSTITUTED ALPHA-NITRONYL NITROXIDE RADICALS
Authors: NOVOA JJ MOTA F VECIANA J CIRUJEDA J
Citation: Jj. Novoa et al., AB-INITIO COMPUTATION OF THE SPIN POPULATION OF SUBSTITUTED ALPHA-NITRONYL NITROXIDE RADICALS, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 271, 1995, pp. 79-90
Risultati: 1-25 | 26-40