Results: 1-25 | 26-35
Results: 1-25/35
4-ELECTRON REDUCTION OF DIAZO-COMPOUNDS AT A SINGLE TUNGSTEN METAL CENTER - A THEORETICAL-STUDY OF THE MECHANISM
Authors: MASERAS F LOCKWOOD MA EISENSTEIN O ROTHWELL IP
Citation: F. Maseras et al., 4-ELECTRON REDUCTION OF DIAZO-COMPOUNDS AT A SINGLE TUNGSTEN METAL CENTER - A THEORETICAL-STUDY OF THE MECHANISM, Journal of the American Chemical Society, 120(26), 1998, pp. 6598-6602
AB-INITIO MO AND MM STUDY ON THE NATURE OF [RU(P-P)2H-3]-P = DPPB, DIOP, DPMB, DPPE) COMPLEXES( (P)
Authors: MASERAS F KOGA N MOROKUMA K
Citation: F. Maseras et al., AB-INITIO MO AND MM STUDY ON THE NATURE OF [RU(P-P)2H-3]-P = DPPB, DIOP, DPMB, DPPE) COMPLEXES( (P), Organometallics, 13(10), 1994, pp. 4008-4016
AB-INITIO MOLECULAR-ORBITAL CHARACTERIZATION OF THE [OS(PR3)3H5]+ COMPLEX
Authors: MASERAS F KOGA N MOROKUMA K
Citation: F. Maseras et al., AB-INITIO MOLECULAR-ORBITAL CHARACTERIZATION OF THE [OS(PR3)3H5]+ COMPLEX, Journal of the American Chemical Society, 115(18), 1993, pp. 8313-8320
AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE [OS(PR3)3H4] SYSTEM - PEEKING INTO THE PECULIARITIES OF 7-COORDINATION
Authors: MASERAS F LI XK KOGA N MOROKUMA K
Citation: F. Maseras et al., AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE [OS(PR3)3H4] SYSTEM - PEEKING INTO THE PECULIARITIES OF 7-COORDINATION, Journal of the American Chemical Society, 115(23), 1993, pp. 10974-10980
APPLICATION OF THE NEW INTEGRATED MO-2 (R=H, ME, T-BU, AND PH)(MM (IMOMM) METHOD TO THE ORGANOMETALLIC REACTION PT(PR(3))(2)+H)
Authors: MATSUBARA T MASERAS F KOGA N MOROKUMA K
Citation: T. Matsubara et al., APPLICATION OF THE NEW INTEGRATED MO-2 (R=H, ME, T-BU, AND PH)(MM (IMOMM) METHOD TO THE ORGANOMETALLIC REACTION PT(PR(3))(2)+H), Journal of physical chemistry, 100(7), 1996, pp. 2573-2580
A SIMPLE ALGORITHM FOR THE ASSIGNMENT OF COORDINATION POLYHEDRON TO 7-COORDINATE SPECIES
Authors: MASERAS F EISENSTEIN O
Citation: F. Maseras et O. Eisenstein, A SIMPLE ALGORITHM FOR THE ASSIGNMENT OF COORDINATION POLYHEDRON TO 7-COORDINATE SPECIES, New journal of chemistry, 21(9), 1997, pp. 961-967
A THEORETICAL EVALUATION OF STERIC AND ELECTRONIC EFFECTS ON THE STRUCTURE OF [OSO4(NR(3))] (NR(3) EQUALS BULKY CHIRAL ALKALOID DERIVATIVE)COMPLEXES
Authors: UJAQUE G MASERAS F LLEDOS A
Citation: G. Ujaque et al., A THEORETICAL EVALUATION OF STERIC AND ELECTRONIC EFFECTS ON THE STRUCTURE OF [OSO4(NR(3))] (NR(3) EQUALS BULKY CHIRAL ALKALOID DERIVATIVE)COMPLEXES, Theoretica Chimica Acta, 94(2), 1996, pp. 67-73
BASIS-SET INFLUENCE ON THE AB-INITIO DESCRIPTION OF THE DIHYDROGEN COMPLEX [OS(PH3)(2)CL(CO)H(H-2)](1)
Authors: BAREA G UJAQUE G MASERAS F LLEDOS A
Citation: G. Barea et al., BASIS-SET INFLUENCE ON THE AB-INITIO DESCRIPTION OF THE DIHYDROGEN COMPLEX [OS(PH3)(2)CL(CO)H(H-2)](1), Journal of molecular structure. Theochem, 371, 1996, pp. 59-68
BINDING OF DIOXYGEN IN A PICKET-FENCE PORPHYRIN COMPLEX OF IRON - A THEORETICAL QM MM STUDY/
Authors: MASERAS F
Citation: F. Maseras, BINDING OF DIOXYGEN IN A PICKET-FENCE PORPHYRIN COMPLEX OF IRON - A THEORETICAL QM MM STUDY/, New journal of chemistry, 22(4), 1998, pp. 327-332
BONDING IN ELONGATED DIHYDROGEN COMPLEXES - THEORETICAL-ANALYSIS OF THE ELECTRON-DENSITY IN [ML(N)(H-CENTER-DOT-CENTER-DOT-CENTER-DOT-H)] SPECIES
Authors: MASERAS F LLEDOS A COSTAS M POBLET JM
Citation: F. Maseras et al., BONDING IN ELONGATED DIHYDROGEN COMPLEXES - THEORETICAL-ANALYSIS OF THE ELECTRON-DENSITY IN [ML(N)(H-CENTER-DOT-CENTER-DOT-CENTER-DOT-H)] SPECIES, Organometallics, 15(13), 1996, pp. 2947-2953
CATECHOLBORANE BOUND TO TITANOCENE - UNUSUAL COORDINATION OF LIGAND SIGMA-BONDS
Authors: HARTWIG JF MUHORO GN HE XM EISENSTEIN O BOSQUE R MASERAS F
Citation: Jf. Hartwig et al., CATECHOLBORANE BOUND TO TITANOCENE - UNUSUAL COORDINATION OF LIGAND SIGMA-BONDS, Journal of the American Chemical Society, 118(44), 1996, pp. 10936-10937
CIS,TRANS,CIS OR ALL-CIS GEOMETRY IN D(0) OCTAHEDRAL DIOXO COMPLEXES - AN IMOMM STUDY OF THE ROLE OF STERIC EFFECTS
Authors: BAREA G LLEDOS A MASERAS F JEAN Y
Citation: G. Barea et al., CIS,TRANS,CIS OR ALL-CIS GEOMETRY IN D(0) OCTAHEDRAL DIOXO COMPLEXES - AN IMOMM STUDY OF THE ROLE OF STERIC EFFECTS, Inorganic chemistry, 37(13), 1998, pp. 3321-3325
COMPETITION BETWEEN STERIC AND ELECTRONIC CONTROL OF STRUCTURE IN RU(CO)(2)L2L' COMPLEXES
Authors: OGASAWARA M MASERAS F GALLEGOPLANAS N KAWAMURA K ITO K TOYOTA K STREIB WE KOMIYA S EISENSTEIN O CAULTON KG
Citation: M. Ogasawara et al., COMPETITION BETWEEN STERIC AND ELECTRONIC CONTROL OF STRUCTURE IN RU(CO)(2)L2L' COMPLEXES, Organometallics, 16(9), 1997, pp. 1979-1993
COMPUTATIONAL EVIDENCE OF THE IMPORTANCE OF SUBSTITUENT BULK ON AGOSTIC INTERACTIONS IN IR(H)(2)((PBU2PH)-BU-T)(2)(+)
Authors: UJAQUE G COOPER AC MASERAS F EISENSTEIN O CAULTON IG
Citation: G. Ujaque et al., COMPUTATIONAL EVIDENCE OF THE IMPORTANCE OF SUBSTITUENT BULK ON AGOSTIC INTERACTIONS IN IR(H)(2)((PBU2PH)-BU-T)(2)(+), Journal of the American Chemical Society, 120(2), 1998, pp. 361-365
DIFFERENT VAN-DER-WAALS RADII FOR ORGANIC AND INORGANIC HALOGEN ATOMS- A SIGNIFICANT IMPROVEMENT IN IMOMM PERFORMANCE
Authors: UJAQUE G MASERAS F EISENSTEIN O
Citation: G. Ujaque et al., DIFFERENT VAN-DER-WAALS RADII FOR ORGANIC AND INORGANIC HALOGEN ATOMS- A SIGNIFICANT IMPROVEMENT IN IMOMM PERFORMANCE, Theoretical chemistry accounts, 96(3), 1997, pp. 146-150
DIHYDROGEN FORMATION IN A TRIHYDRIDE METALLOCENE AND ITS ELIMINATION,BOTH ASSISTED BY LEWIS-ACIDS - THE [CP(2)NBH(3)]+BH3 SYSTEM
Authors: CAMANYES S MASERAS F MORENO M LLEDOS A LLUCH JM BERTRAN J
Citation: S. Camanyes et al., DIHYDROGEN FORMATION IN A TRIHYDRIDE METALLOCENE AND ITS ELIMINATION,BOTH ASSISTED BY LEWIS-ACIDS - THE [CP(2)NBH(3)]+BH3 SYSTEM, Angewandte Chemie, International Edition in English, 36(3), 1997, pp. 265-266
DYNAMIC BEHAVIOR IN SOLUTION OF THE TRANS-HYDRIDODIHYDROGEN COMPLEX [OSHCL(ETA(2)-H-2)(CO)(PIPR(3))(2)] - AB-INITIO AND NMR-STUDIES
Authors: BAKHMUTOV VI BERTRAN J ESTERUELAS MA LLEDOS A MASERAS F MODREGO J ORO LA SOLA E
Citation: Vi. Bakhmutov et al., DYNAMIC BEHAVIOR IN SOLUTION OF THE TRANS-HYDRIDODIHYDROGEN COMPLEX [OSHCL(ETA(2)-H-2)(CO)(PIPR(3))(2)] - AB-INITIO AND NMR-STUDIES, Chemistry, 2(7), 1996, pp. 815-825
HYBRID QUANTUM-MECHANICAL AND MOLECULAR MECHANICS STUDY OF CU ATOMS DEPOSITION ON SIO2 SURFACE-DEFECTS
Authors: LOPEZ N PACCHIONI G MASERAS F ILLAS F
Citation: N. Lopez et al., HYBRID QUANTUM-MECHANICAL AND MOLECULAR MECHANICS STUDY OF CU ATOMS DEPOSITION ON SIO2 SURFACE-DEFECTS, Chemical physics letters, 294(6), 1998, pp. 611-618
HYDRIDE EXCHANGE PROCESSES IN THE COORDINATION SPHERE OF TRANSITION-METAL COMPLEXES - THE OSH3(BH4)(PR(3))(2) SYSTEM
Authors: DEMACHY I ESTERUELAS MA JEAN Y LLEDOS A MASERAS F ORO LA VALERO C VOLATRON F
Citation: I. Demachy et al., HYDRIDE EXCHANGE PROCESSES IN THE COORDINATION SPHERE OF TRANSITION-METAL COMPLEXES - THE OSH3(BH4)(PR(3))(2) SYSTEM, Journal of the American Chemical Society, 118(35), 1996, pp. 8388-8394
IMOMM - A NEW INTEGRATED AB-INITIO PLUS MOLECULAR MECHANICS GEOMETRY OPTIMIZATION SCHEME OF EQUILIBRIUM STRUCTURES AND TRANSITION-STATES
Authors: MASERAS F MOROKUMA K
Citation: F. Maseras et K. Morokuma, IMOMM - A NEW INTEGRATED AB-INITIO PLUS MOLECULAR MECHANICS GEOMETRY OPTIMIZATION SCHEME OF EQUILIBRIUM STRUCTURES AND TRANSITION-STATES, Journal of computational chemistry, 16(9), 1995, pp. 1170-1179
[ML(N)(SIR(3))(ETA(2)-H-H)] OR [ML(N)(H)(ETA(2)-H-SIR(3))] - AN AB-INITIO MO STUDY ON [OSCL(CO)(PR(3))(2)''H(2)SIR(3)''] COMPLEXES
Authors: MASERAS F LLEDOS A
Citation: F. Maseras et A. Lledos, [ML(N)(SIR(3))(ETA(2)-H-H)] OR [ML(N)(H)(ETA(2)-H-SIR(3))] - AN AB-INITIO MO STUDY ON [OSCL(CO)(PR(3))(2)''H(2)SIR(3)''] COMPLEXES, Organometallics, 15(4), 1996, pp. 1218-1222
OBSERVING AND MODELING ENERGETICALLY CLOSE ALPHA-CARBON-HYDROGEN AND BETA-CARBON-HYDROGEN AGOSTIC INTERACTIONS IN AN ISOPROPYL TRIS(PYRAZOLYL)BORATONIOBIUM COMPLEX
Authors: JAFFART J MATHIEU R ETIENNE M MCGRADY JE EISENSTEIN O MASERAS F
Citation: J. Jaffart et al., OBSERVING AND MODELING ENERGETICALLY CLOSE ALPHA-CARBON-HYDROGEN AND BETA-CARBON-HYDROGEN AGOSTIC INTERACTIONS IN AN ISOPROPYL TRIS(PYRAZOLYL)BORATONIOBIUM COMPLEX, Chemical communications, (18), 1998, pp. 2011-2012
OPPOSING STERIC AND ELECTRONIC CONTRIBUTIONS IN OSCL2H2(PPR3(I))(2) -A THEORETICAL-STUDY OF AN UNUSUAL STRUCTURE
Authors: MASERAS F EISENSTEIN O
Citation: F. Maseras et O. Eisenstein, OPPOSING STERIC AND ELECTRONIC CONTRIBUTIONS IN OSCL2H2(PPR3(I))(2) -A THEORETICAL-STUDY OF AN UNUSUAL STRUCTURE, New journal of chemistry, 22(1), 1998, pp. 5-9
ORBITING OF THE LITHIUM ATOM IN THE [ME(2)SI(NSIME(3))2]2INLI MOLECULE - THEORETICAL CONFIRMATION
Authors: MASERAS F LLEDOS A
Citation: F. Maseras et A. Lledos, ORBITING OF THE LITHIUM ATOM IN THE [ME(2)SI(NSIME(3))2]2INLI MOLECULE - THEORETICAL CONFIRMATION, Journal of the Chemical Society, Chemical Communications, (4), 1995, pp. 443-444
OXIDATIVE ADDITION OF GROUP-14 ELEMENT HYDRIDO COMPOUNDS TO OSH2(ETA(2)-CH2=CHET)-(CO)(P(I)PR3)(2) - SYNTHESIS AND CHARACTERIZATION OF THE FIRST TRIHYDRIDO-SILYL, TRIHYDRIDO-GERMYL, AND TRIHYDRIDO-STANNYL DERIVATIVES OF OSMIUM(IV)
Authors: BUIL ML ESPINET P ESTERUELAS MA LAHOZ FJ LLEDOS A MARTINEZILARDUYA JM MASERAS F MODREGO J ONATE E ORO LA SOLA E VALERO C
Citation: Ml. Buil et al., OXIDATIVE ADDITION OF GROUP-14 ELEMENT HYDRIDO COMPOUNDS TO OSH2(ETA(2)-CH2=CHET)-(CO)(P(I)PR3)(2) - SYNTHESIS AND CHARACTERIZATION OF THE FIRST TRIHYDRIDO-SILYL, TRIHYDRIDO-GERMYL, AND TRIHYDRIDO-STANNYL DERIVATIVES OF OSMIUM(IV), Inorganic chemistry, 35(5), 1996, pp. 1250-1256
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