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Results: 1-25/35
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
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
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
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
Authors:
CAMANYES S
MASERAS F
MORENO M
LLEDOS A
LLUCH JM
BERTRAN J
Citation: S. Camanyes et al., THEORETICAL-STUDY OF THE EFFECT OF A LEWIS-ACID ON HYDROGEN-EXCHANGE COUPLING IN A TRIHYDRIDE METALLOCENE - THE CP2NBH3.ALH3 SYSTEM, Inorganic chemistry, 37(10), 1998, pp. 2334-2339
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
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
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
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
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
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
Authors:
ALBENIZ MJ
ESTERUELAS MA
LLEDOS A
MASERAS F
ONATE E
ORO LA
SOLA E
ZEIER B
Citation: Mj. Albeniz et al., SYNTHESIS AND REACTIVITY OF [OSH(C6H4(CH=CHH))(CO)(PPR3I)(2)] AND THEFORMATO COMPOUNDS [OS((E)-CH=CHPH)(ETA(2)-O2CH)(CO)(PPR3I)(2)] AND [OSH(ETA(2)-O2CH)(CO)(PPR3I)(2)], Journal of the Chemical Society. Dalton transactions, (2), 1997, pp. 181-192
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
Authors:
UJAQUE G
MASERAS F
LLEDOS A
Citation: G. Ujaque et al., THEORETICAL CHARACTERIZATION OF AN INTERMEDIATE FOR THE [3-CYCLOADDITION MECHANISM IN THE HYDROXYQUINIDINE)-3,6-PYRIDAZINE-CENTER-DOT-OSMIUM TETROXIDE-CATALYZED DIHYDROXYLATION OF STYRENE(2]), Journal of organic chemistry, 62(22), 1997, pp. 7892-7894
Authors:
BOSQUE R
MASERAS F
EISENSTEIN O
PATEL BP
YAO WB
CRABTREE RH
Citation: R. Bosque et al., SITE PREFERENCE ENERGETICS, FLUXIONALITY, AND INTRAMOLECULAR M-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-H-N HYDROGEN-BONDING IN A DODECAHEDRAL TRANSITION-METAL POLYHYDRIDE, Inorganic chemistry, 36(24), 1997, pp. 5505-5511
Authors:
OGASAWARA M
HUANG DJ
STREIB WE
HUFFMAN JC
GALLEGOPLANAS N
MASERAS F
EISENSTEIN O
CAULTON KG
Citation: M. Ogasawara et al., RUX(CO)(NO)L-2 AND RU(CO)(NO)L-2(- RU(0) OR RU(II) OR IN BETWEEN() ), Journal of the American Chemical Society, 119(37), 1997, pp. 8642-8651
Authors:
ANTINOLO A
CARRILLOHERMOSILLA F
FAJARDO M
GARCIAYUSTE S
OTERO A
CAMANYES S
MASERAS F
MORENO M
LLEDOS A
LLUCH JM
Citation: A. Antinolo et al., SYNTHESIS AND SPECTROSCOPIC PROPERTIES OF DIHYDROGEN ISOCYANIDE NIOBOCENE [NB(ETA(5)-C5H4SIME3)(2)(ETA(2)-H-2)(CNR)](- EXPERIMENTAL AND THEORETICAL-STUDY OF THE BLOCKED ROTATION OF A COORDINATED DIHYDROGEN() COMPLEXES ), Journal of the American Chemical Society, 119(26), 1997, pp. 6107-6114
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
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
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
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
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
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
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
Authors:
OGASAWARA M
MASERAS F
GALLEGOPLANAS N
STREIB WE
EISENSTEIN O
CAULTON KG
Citation: M. Ogasawara et al., UNEXPECTED COEXISTENCE OF ISOMERIC FORMS AND UNUSUAL STRUCTURES OF RU(CO)(2)L(3), Inorganic chemistry, 35(26), 1996, pp. 7468