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Results: 1-17 |
Results: 17
AB-INITIO MODELING OF THE ENDOHEDRAL REACTIVITY OF POLYOXOMETALATES -2 - ELECTROSTATIC POTENTIAL DISTRIBUTIONS IN ELECTRONICALLY INVERSE HOSTS
Authors: BLAUDEAU JP ROHMER MM BENARD M GHERMANI NE
Citation: Jp. Blaudeau et al., AB-INITIO MODELING OF THE ENDOHEDRAL REACTIVITY OF POLYOXOMETALATES -2 - ELECTROSTATIC POTENTIAL DISTRIBUTIONS IN ELECTRONICALLY INVERSE HOSTS, COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II FASCICULE C-CHIMIE, 1(5-6), 1998, pp. 319-332
BOND-STRETCH ISOMERISM STILL ELUSIVE IN LINEAR TRIMETALLIC COMPLEXES - DFT CALCULATIONS ON CO-3(DIPYRIDYLAMINE)(4)CL-2
Authors: ROHMER MM BENARD M
Citation: Mm. Rohmer et M. Benard, BOND-STRETCH ISOMERISM STILL ELUSIVE IN LINEAR TRIMETALLIC COMPLEXES - DFT CALCULATIONS ON CO-3(DIPYRIDYLAMINE)(4)CL-2, Journal of the American Chemical Society, 120(36), 1998, pp. 9372-9373
DFT DESCRIPTION OF BINARY METAL MET-CARS TIXZRYC12 (X+Y=8) AND OF SOME CONFORMERS OF THE M6C12, M7C12, AND M8C13 CLUSTERS (M = TI, ZR)
Authors: MUNOZ J PUJOL C BO C POBLET JM ROHMER MM BENARD M
Citation: J. Munoz et al., DFT DESCRIPTION OF BINARY METAL MET-CARS TIXZRYC12 (X+Y=8) AND OF SOME CONFORMERS OF THE M6C12, M7C12, AND M8C13 CLUSTERS (M = TI, ZR), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(44), 1997, pp. 8345-8350
QUANTUM-CHEMICAL INVESTIGATIONS OF STABILIZING INTERACTIONS IN MU-DIBORYLCARBENE DICOBALT COMPLEXES WITH A PLANAR TETRACOORDINATE CARBON-ATOM
Authors: HYLAKRYSPIN I GLEITER R ROHMER MM DEVEMY J GUNALE A PRITZKOW H SIEBERT W
Citation: I. Hylakryspin et al., QUANTUM-CHEMICAL INVESTIGATIONS OF STABILIZING INTERACTIONS IN MU-DIBORYLCARBENE DICOBALT COMPLEXES WITH A PLANAR TETRACOORDINATE CARBON-ATOM, Chemistry, 3(2), 1997, pp. 294-299
VALENCE IONIZATION-POTENTIALS OF ANIONIC PHOSPHATE-ESTERS - AN AB-INITIO QUANTUM-MECHANICAL STUDY
Authors: FETZER SM LEBRETON PR ROHMER MM VEILLARD A
Citation: Sm. Fetzer et al., VALENCE IONIZATION-POTENTIALS OF ANIONIC PHOSPHATE-ESTERS - AN AB-INITIO QUANTUM-MECHANICAL STUDY, International journal of quantum chemistry, 65(6), 1997, pp. 1095-1106
STANDARD AND DIRECT-METHODS IN AB-INITIO HARTREE-FOCK CALCULATIONS - APPLICATION TO POLYOXOMETALATES, ORGANOMETALLIC CLUSTERS, AND POLYPEPTIDES
Authors: DEVEMY J ROHMER MM BENARD M ERNENWEIN R
Citation: J. Devemy et al., STANDARD AND DIRECT-METHODS IN AB-INITIO HARTREE-FOCK CALCULATIONS - APPLICATION TO POLYOXOMETALATES, ORGANOMETALLIC CLUSTERS, AND POLYPEPTIDES, International journal of quantum chemistry, 58(3), 1996, pp. 267-281
WHY ARE [CU8TE12](4-) CAGE CLUSTERS AND METALLOCARBOHEDRENES M(8)C(12) TOPOLOGICALLY DIFFERENT - AN AB-INITIO SCF STUDY
Authors: POBLET JM ROHMER MM BENARD M
Citation: Jm. Poblet et al., WHY ARE [CU8TE12](4-) CAGE CLUSTERS AND METALLOCARBOHEDRENES M(8)C(12) TOPOLOGICALLY DIFFERENT - AN AB-INITIO SCF STUDY, Inorganic chemistry, 35(13), 1996, pp. 4073
ELECTRONIC-STRUCTURE OF RH-2(MU-CO)(CO)(2)(H2PCH2PH2)(2) - AN EXAMPLEOF A NON-A-FRAME STRUCTURE
Authors: BO C COSTAS M POBLET JM ROHMER MM BENARD M
Citation: C. Bo et al., ELECTRONIC-STRUCTURE OF RH-2(MU-CO)(CO)(2)(H2PCH2PH2)(2) - AN EXAMPLEOF A NON-A-FRAME STRUCTURE, Inorganic chemistry, 35(11), 1996, pp. 3298-3306
AB-INITIO SCF AND DFT MODELS OF MET-CAR ADDUCTS - TI8C12(L)(N) (L=CL,NH3, CO, C6H6 N=4, 8)
Authors: POBLET JM BO C ROHMER MM BENARD M
Citation: Jm. Poblet et al., AB-INITIO SCF AND DFT MODELS OF MET-CAR ADDUCTS - TI8C12(L)(N) (L=CL,NH3, CO, C6H6 N=4, 8), Chemical physics letters, 260(5-6), 1996, pp. 577-581
AB-INITIO MODELING OF THE ENDOHEDRAL REACTIVITY OF POLYOXOMETALATES .1. HOST-GUEST INTERACTIONS IN [RCN-SUBSET-OF(V12O32)(4-)] (R=H, CH3, C6H5)
Authors: ROHMER MM DEVEMY J WIEST R BENARD M
Citation: Mm. Rohmer et al., AB-INITIO MODELING OF THE ENDOHEDRAL REACTIVITY OF POLYOXOMETALATES .1. HOST-GUEST INTERACTIONS IN [RCN-SUBSET-OF(V12O32)(4-)] (R=H, CH3, C6H5), Journal of the American Chemical Society, 118(51), 1996, pp. 13007-13014
HYDROGEN-BONDS - FIRST QUANTITATIVE AGREEMENT BETWEEN ELECTROSTATIC POTENTIAL CALCULATIONS FROM EXPERIMENTAL X-(X-INITIO SCF MODELS(N) AND THEORETICAL AB)
Authors: ESPINOSA E LECOMTE C GHERMANI NE DEVEMY J ROHMER MM BENARD M MOLINS E
Citation: E. Espinosa et al., HYDROGEN-BONDS - FIRST QUANTITATIVE AGREEMENT BETWEEN ELECTROSTATIC POTENTIAL CALCULATIONS FROM EXPERIMENTAL X-(X-INITIO SCF MODELS(N) AND THEORETICAL AB), Journal of the American Chemical Society, 118(10), 1996, pp. 2501-2502
[(ETA-C5H5)M](4)O-6 (M=NB,V) - AB-INITIO CALCULATIONS PREDICT EQUIVALENT METAL ATOMS IN A RECTANGULAR CONFORMATION
Authors: SARASA JP POBLET JM ROHMER MM BENARD M
Citation: Jp. Sarasa et al., [(ETA-C5H5)M](4)O-6 (M=NB,V) - AB-INITIO CALCULATIONS PREDICT EQUIVALENT METAL ATOMS IN A RECTANGULAR CONFORMATION, Organometallics, 14(12), 1995, pp. 5665-5669
DIVERSITY IN THE ELECTRONIC-STRUCTURES OF METALLOCARBOHEDRENES - AB-INITIO STUDY OF M(8)C(12) (M=TI, V, ZR, NB) AND TI(4)M'(4)C(12) (M'=V, ZR)
Authors: BENARD M ROHMER MM POBLET JM BO C
Citation: M. Benard et al., DIVERSITY IN THE ELECTRONIC-STRUCTURES OF METALLOCARBOHEDRENES - AB-INITIO STUDY OF M(8)C(12) (M=TI, V, ZR, NB) AND TI(4)M'(4)C(12) (M'=V, ZR), Journal of physical chemistry, 99(46), 1995, pp. 16913-16924
TRIOXORHENIUM AND TRIOXOTECHNETIUM AS STRONG ACCEPTOR GROUPS .3. CHARGE-TRANSFER AND BONDING ENERGETICS IN O(3)M-M(CO)(5) (M=RE,TC)
Authors: COSTAS M POBLET JM ROHMER MM BENARD M
Citation: M. Costas et al., TRIOXORHENIUM AND TRIOXOTECHNETIUM AS STRONG ACCEPTOR GROUPS .3. CHARGE-TRANSFER AND BONDING ENERGETICS IN O(3)M-M(CO)(5) (M=RE,TC), Inorganic chemistry, 34(1), 1995, pp. 176-183
AB-INITIO SCF AND CI INVESTIGATIONS ON TITANIUM CARBON CLUSTERS - METALLOCARBOHEDRENES TI8C12 AND FCC CRYSTALLITES TI14C13
Authors: ROHMER MM BENARD M BO C POBLET JM
Citation: Mm. Rohmer et al., AB-INITIO SCF AND CI INVESTIGATIONS ON TITANIUM CARBON CLUSTERS - METALLOCARBOHEDRENES TI8C12 AND FCC CRYSTALLITES TI14C13, Journal of the American Chemical Society, 117(1), 1995, pp. 508-517
AN INTERPRETATION OF THE STRUCTURE OF THE INCLUSION COMPLEXES [RCNC-SUBSET-OF(V12O32)(4-)] (R=CH3, C6H5) FROM ELECTROSTATIC POTENTIALS
Authors: ROHMER MM BENARD M
Citation: Mm. Rohmer et M. Benard, AN INTERPRETATION OF THE STRUCTURE OF THE INCLUSION COMPLEXES [RCNC-SUBSET-OF(V12O32)(4-)] (R=CH3, C6H5) FROM ELECTROSTATIC POTENTIALS, Journal of the American Chemical Society, 116(15), 1994, pp. 6959-6960
TI8C-12 - A POLYTOPAL MOLECULE WITH 36 TI-C BONDS
Authors: ROHMER MM BENARD M HENRIET C BO C POBLET JM
Citation: Mm. Rohmer et al., TI8C-12 - A POLYTOPAL MOLECULE WITH 36 TI-C BONDS, Journal of the Chemical Society, Chemical Communications, (15), 1993, pp. 1182-1185
Risultati: 1-17 |