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Results: 1-25 | 26-28
Results: 1-25/28
THEORETICAL INVESTIGATION OF THE LOW-LYING ELECTRONIC STATES OF DIOXIRANE - RING-OPENING TO DIOXYMETHANE AND DISSOCIATION INTO CO2 AND H-2
Authors: ANGLADA JM BOFILL JM OLIVELLA S SOLE A
Citation: Jm. Anglada et al., THEORETICAL INVESTIGATION OF THE LOW-LYING ELECTRONIC STATES OF DIOXIRANE - RING-OPENING TO DIOXYMETHANE AND DISSOCIATION INTO CO2 AND H-2, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(19), 1998, pp. 3398-3406
HOW GOOD IS A BROYDEN-FLETCHER-GOLDFARB-SHANNO-LIKE UPDATE HESSIAN FORMULA TO LOCATE TRANSITION STRUCTURES - SPECIFIC REFORMULATION OF BROYDEN-FLETCHER-GOLDFARB-SHANNO FOR OPTIMIZING SADDLE-POINTS
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, HOW GOOD IS A BROYDEN-FLETCHER-GOLDFARB-SHANNO-LIKE UPDATE HESSIAN FORMULA TO LOCATE TRANSITION STRUCTURES - SPECIFIC REFORMULATION OF BROYDEN-FLETCHER-GOLDFARB-SHANNO FOR OPTIMIZING SADDLE-POINTS, Journal of computational chemistry, 19(3), 1998, pp. 349-362
ANALYSIS OF THE CONVERGENCE OF THE GENERAL COUPLING OPERATOR METHOD FOR ONE-CONFIGURATION-TYPE WAVE-FUNCTIONS
Authors: BOFILL JM BONO H RUBIO J
Citation: Jm. Bofill et al., ANALYSIS OF THE CONVERGENCE OF THE GENERAL COUPLING OPERATOR METHOD FOR ONE-CONFIGURATION-TYPE WAVE-FUNCTIONS, Journal of computational chemistry, 19(3), 1998, pp. 368-376
CALCULATION OF CLUSTERED EIGENVALUES OF LARGE MATRICES USING VARIANCEMINIMIZATION METHOD
Authors: BESALU E BOFILL JM
Citation: E. Besalu et Jm. Bofill, CALCULATION OF CLUSTERED EIGENVALUES OF LARGE MATRICES USING VARIANCEMINIMIZATION METHOD, Journal of computational chemistry, 19(15), 1998, pp. 1777-1785
A REDUCED-RESTRICTED-QUASI-NEWTON-RAPHSON-METHOD FOR LOCATING AND OPTIMIZING ENERGY CROSSING POINTS BETWEEN 2 POTENTIAL-ENERGY SURFACES
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, A REDUCED-RESTRICTED-QUASI-NEWTON-RAPHSON-METHOD FOR LOCATING AND OPTIMIZING ENERGY CROSSING POINTS BETWEEN 2 POTENTIAL-ENERGY SURFACES, Journal of computational chemistry, 18(8), 1997, pp. 992-1003
ELECTRONIC-STRUCTURE AND UNIMOLECULAR REACTIONS OF CYCLOPROPENONE CARBONYL OXIDE - A THEORETICAL-STUDY
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, ELECTRONIC-STRUCTURE AND UNIMOLECULAR REACTIONS OF CYCLOPROPENONE CARBONYL OXIDE - A THEORETICAL-STUDY, Journal of organic chemistry, 62(9), 1997, pp. 2720-2726
COMMENT ON NEW STRATEGIES TO INCORPORATE THE SOLVENT POLARIZATION IN SELF-CONSISTENT REACTION FIELD AND FREE-ENERGY PERTURBATION SIMULATIONS - RESPONSE
Authors: LUQUE FJ BOFILL JM OROZCO M
Citation: Fj. Luque et al., COMMENT ON NEW STRATEGIES TO INCORPORATE THE SOLVENT POLARIZATION IN SELF-CONSISTENT REACTION FIELD AND FREE-ENERGY PERTURBATION SIMULATIONS - RESPONSE, The Journal of chemical physics, 107(4), 1997, pp. 1293-1294
ON THE RESTRICTED STEP METHOD COUPLED WITH THE AUGMENTED HESSIAN FOR THE SEARCH OF STATIONARY-POINTS OF ANY CONTINUOUS FUNCTION
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, ON THE RESTRICTED STEP METHOD COUPLED WITH THE AUGMENTED HESSIAN FOR THE SEARCH OF STATIONARY-POINTS OF ANY CONTINUOUS FUNCTION, International journal of quantum chemistry, 62(2), 1997, pp. 153-165
A SYMMETRICAL ORTHOGONAL TRANSFORMATION APPLIED TO MOLECULAR-GEOMETRYOPTIMIZATIONS CONSTRAINED ON A HYPERSPHERE
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, A SYMMETRICAL ORTHOGONAL TRANSFORMATION APPLIED TO MOLECULAR-GEOMETRYOPTIMIZATIONS CONSTRAINED ON A HYPERSPHERE, Chemical physics letters, 269(5-6), 1997, pp. 469-474
IGG SUBCLASS DEFICIENCIES ASSOCIATED WITH BRONCHIECTASIS
Authors: DEGRACIA J RODRIGO MJ MORELL F VENDRELL M MIRAVITLLES M CRUZ MJ CODINA R BOFILL JM
Citation: J. Degracia et al., IGG SUBCLASS DEFICIENCIES ASSOCIATED WITH BRONCHIECTASIS, American journal of respiratory and critical care medicine, 153(2), 1996, pp. 650-655
NASAL CONTINUOUS POSITIVE AIRWAY PRESSURE WITH SUPPLEMENTAL OXYGEN INCOEXISTENT SLEEP APNEA-HYPOPNEA SYNDROME AND SEVERE CHRONIC OBSTRUCTIVE PULMONARY-DISEASE
Authors: SAMPOL G SAGALES MT ROCA A DELACALZADA MD BOFILL JM MORELL F
Citation: G. Sampol et al., NASAL CONTINUOUS POSITIVE AIRWAY PRESSURE WITH SUPPLEMENTAL OXYGEN INCOEXISTENT SLEEP APNEA-HYPOPNEA SYNDROME AND SEVERE CHRONIC OBSTRUCTIVE PULMONARY-DISEASE, The European respiratory journal, 9(1), 1996, pp. 111-116
THEORETICAL AND EXPERIMENTAL STRUCTURAL STUDIES OF REAGENTS FOR PEPTIDE-BOND FORMATION - MOLECULAR-STRUCTURE AND MECHANISM OF HATU
Authors: BOFILL JM ALBERICIO F
Citation: Jm. Bofill et F. Albericio, THEORETICAL AND EXPERIMENTAL STRUCTURAL STUDIES OF REAGENTS FOR PEPTIDE-BOND FORMATION - MOLECULAR-STRUCTURE AND MECHANISM OF HATU, Journal of chemical research. Synopses, (6), 1996, pp. 302-303
GENERALIZED PRODUCT FUNCTIONS - ENERGY ANALYTIC DERIVATIVES - THE VARIATIONAL THEORY OF SUBSYSTEMS AS A GUIDE FOR SOLVATION MODELS
Authors: BOFILL JM
Citation: Jm. Bofill, GENERALIZED PRODUCT FUNCTIONS - ENERGY ANALYTIC DERIVATIVES - THE VARIATIONAL THEORY OF SUBSYSTEMS AS A GUIDE FOR SOLVATION MODELS, Journal of molecular structure. Theochem, 371, 1996, pp. 45-50
AN UPDATED HESSIAN FORMULA FOR OPTIMIZING TRANSITION STRUCTURES WHICHEXPLICITLY CONTAINS THE POTENTIAL STRUCTURE OF THE DESIRED TRANSITIONVECTOR
Authors: BOFILL JM
Citation: Jm. Bofill, AN UPDATED HESSIAN FORMULA FOR OPTIMIZING TRANSITION STRUCTURES WHICHEXPLICITLY CONTAINS THE POTENTIAL STRUCTURE OF THE DESIRED TRANSITIONVECTOR, Chemical physics letters, 260(3-4), 1996, pp. 359-364
UNIMOLECULAR ISOMERIZATIONS AND OXYGEN-ATOM LOSS IN FORMALDEHYDE AND ACETALDEHYDE CARBONYL OXIDES - A THEORETICAL INVESTIGATION
Authors: ANGLADA JM BOFILL JM OLIVELLA S SOLE A
Citation: Jm. Anglada et al., UNIMOLECULAR ISOMERIZATIONS AND OXYGEN-ATOM LOSS IN FORMALDEHYDE AND ACETALDEHYDE CARBONYL OXIDES - A THEORETICAL INVESTIGATION, Journal of the American Chemical Society, 118(19), 1996, pp. 4636-4647
A CONJUGATE-GRADIENT ALGORITHM WITH A TRUST REGION FOR MOLECULAR-GEOMETRY OPTIMIZATION
Authors: BOFILL JM
Citation: Jm. Bofill, A CONJUGATE-GRADIENT ALGORITHM WITH A TRUST REGION FOR MOLECULAR-GEOMETRY OPTIMIZATION, JOURNAL OF MOLECULAR MODELING, 1(1), 1995, pp. 11-17
ANALYSIS OF THE UPDATED HESSIAN MATRICES FOR LOCATING TRANSITION STRUCTURES
Authors: BOFILL JM COMAJUAN M
Citation: Jm. Bofill et M. Comajuan, ANALYSIS OF THE UPDATED HESSIAN MATRICES FOR LOCATING TRANSITION STRUCTURES, Journal of computational chemistry, 16(11), 1995, pp. 1326-1338
A THEORETICAL-STUDY OF BENZOIN CONDENSATION
Authors: MARTI J LOPEZCALAHORRA F BOFILL JM
Citation: J. Marti et al., A THEORETICAL-STUDY OF BENZOIN CONDENSATION, Journal of molecular structure. Theochem, 339, 1995, pp. 179-194
A GEOMETRY OPTIMIZATION BENCHMARK USING HIGHLY CORRELATED WAVE-FUNCTIONS (FCI AND MRD-CI)
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, A GEOMETRY OPTIMIZATION BENCHMARK USING HIGHLY CORRELATED WAVE-FUNCTIONS (FCI AND MRD-CI), Theoretica Chimica Acta, 92(6), 1995, pp. 369-381
ADULT-ONSET OF NEMALINE MYOPATHY PRESENTING AS RESPIRATORY INSUFFICIENCY
Authors: FALGATIRADO C PEREZPEMAN P ORDIROS J BOFILL JM BALCELLS E
Citation: C. Falgatirado et al., ADULT-ONSET OF NEMALINE MYOPATHY PRESENTING AS RESPIRATORY INSUFFICIENCY, Respiration, 62(6), 1995, pp. 353-354
THEORETICAL-STUDY OF THE LOFF-LYING ELECTRONIC STATES OF 4-OXO-2,5-CYCLOHEXADIENYLIDENE AND THEIR FORMATION FROM 1H-BICYCLO[3.1.0]HEXA-3,5-DIEN-2-ONE
Authors: SOLE A OLIVELLA S BOFILL JM ANGLADA JM
Citation: A. Sole et al., THEORETICAL-STUDY OF THE LOFF-LYING ELECTRONIC STATES OF 4-OXO-2,5-CYCLOHEXADIENYLIDENE AND THEIR FORMATION FROM 1H-BICYCLO[3.1.0]HEXA-3,5-DIEN-2-ONE, Journal of physical chemistry, 99(16), 1995, pp. 5934-5944
NEW STRATEGIES TO INCORPORATE THE SOLVENT POLARIZATION IN SELF-CONSISTENT REACTION FIELD AND FREE-ENERGY PERTURBATION SIMULATIONS
Authors: LUQUE FJ BOFILL JM OROZCO M
Citation: Fj. Luque et al., NEW STRATEGIES TO INCORPORATE THE SOLVENT POLARIZATION IN SELF-CONSISTENT REACTION FIELD AND FREE-ENERGY PERTURBATION SIMULATIONS, The Journal of chemical physics, 103(23), 1995, pp. 10183-10191
PRACTICAL REMARKS ON THE SELECTION OF THE ACTIVE SPACE IN THE CAS-SCFWAVE-FUNCTION
Authors: ANGLADA JM BOFILL JM
Citation: Jm. Anglada et Jm. Bofill, PRACTICAL REMARKS ON THE SELECTION OF THE ACTIVE SPACE IN THE CAS-SCFWAVE-FUNCTION, Chemical physics letters, 243(1-2), 1995, pp. 151-157
USE OF 3,3'-POLYMETHYLENE-BRIDGED THIAZOLIUM SALTS PLUS BASES AS CATALYSTS OF THE BENZOIN CONDENSATION AND ITS MECHANISTIC IMPLICATIONS - PROPOSAL OF A NEW MECHANISM IN APROTIC CONDITIONS
Authors: LOPEZCALAHORRA F CASTELLS J DOMINGO L MARTI J BOFILL JM
Citation: F. Lopezcalahorra et al., USE OF 3,3'-POLYMETHYLENE-BRIDGED THIAZOLIUM SALTS PLUS BASES AS CATALYSTS OF THE BENZOIN CONDENSATION AND ITS MECHANISTIC IMPLICATIONS - PROPOSAL OF A NEW MECHANISM IN APROTIC CONDITIONS, Heterocycles, 37(3), 1994, pp. 1579-1597
SOME REMARKS ON THE USE OF THE 3-TERM RECURRENCE METHOD IN THE CONFIGURATION-INTERACTION EIGENVALUE PROBLEM
Authors: BOFILL JM ANGLADA JM
Citation: Jm. Bofill et Jm. Anglada, SOME REMARKS ON THE USE OF THE 3-TERM RECURRENCE METHOD IN THE CONFIGURATION-INTERACTION EIGENVALUE PROBLEM, Chemical physics, 183(1), 1994, pp. 19-26
Risultati: 1-25 | 26-28